LAMMPS (24 Oct 2018) Lattice spacing in x,y,z = 9.5 9.5 9.5 Created orthogonal box = (0 0 0) to (11.6351 6.71751 318.12) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 15.5134 13.435 16.4545 Created 116 atoms Time spent = 0.000977039 secs 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.06306 ghost atom cutoff = 8.06306 binsize = 4.03153, bins = 3 2 79 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.06306 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.363 | 4.363 | 4.363 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.10578508 -0.10578508 -32.640665 -7.3707211e-28 -7.9425874e-31 -97.921995 -0.10578508 0 100 -364.27711 -364.27711 -21672.426 -30224.262 -30224.262 -4568.7539 -364.27711 0 200 -374.53922 -374.53922 -146.39669 -771.60296 -771.60304 1104.0159 -374.53922 0 300 -374.75086 -374.75086 254.92835 1251.7739 1251.7739 -1738.7628 -374.75086 0 400 -375.0115 -375.0115 875.58434 1942.0447 1942.0447 -1257.3364 -375.0115 0 500 -375.21332 -375.21332 -889.37756 -1269.6501 -1269.6501 -128.83239 -375.21332 0 600 -375.40916 -375.40916 -201.71858 117.88206 117.88206 -840.91985 -375.40916 0 700 -375.56626 -375.56626 -12.609495 -40.7196 -40.7196 43.610717 -375.56626 0 800 -375.80769 -375.80769 -1493.6754 -1626.7212 -1626.7212 -1227.5837 -375.80769 0 900 -375.86101 -375.86101 -1220.3977 -1541.1481 -1541.1481 -578.8969 -375.86101 0 1000 -376.03374 -376.03374 -139.54022 -149.8782 -149.8782 -118.86427 -376.03374 0 1100 -376.21139 -376.21139 -215.85154 -152.08355 -152.08355 -343.38753 -376.21139 0 1200 -376.30658 -376.30658 161.15177 365.23918 365.23918 -247.02304 -376.30658 0 1300 -376.69954 -376.69954 193.62434 94.38011 94.38011 392.11279 -376.69954 0 1400 -376.75181 -376.75181 153.48853 283.25993 283.25993 -106.05427 -376.75181 0 1500 -376.77714 -376.77714 -102.6917 -7.2811876 -7.2811876 -293.51273 -376.77714 0 1600 -376.80634 -376.80634 -391.28546 -260.93612 -260.93612 -651.98414 -376.80634 0 1700 -376.84752 -376.84752 -88.244905 164.83815 164.83815 -594.41101 -376.84752 0 1800 -376.87203 -376.87203 -72.223195 -285.72358 -285.72358 354.77757 -376.87203 0 1900 -376.9687 -376.9687 -459.5033 -538.8146 -538.8146 -300.88072 -376.9687 0 2000 -376.99095 -376.99095 584.5602 862.18588 862.18588 29.308835 -376.99095 0 2100 -377.00671 -377.00671 -600.40967 -634.39989 -634.39989 -532.42922 -377.00671 0 2200 -377.0226 -377.0226 126.41783 39.7595 39.7595 299.73449 -377.0226 0 2300 -377.03301 -377.03301 -248.22723 -87.87001 -87.87001 -568.94168 -377.03301 0 2400 -377.0424 -377.0424 58.999553 -73.140426 -73.140426 323.27951 -377.0424 0 2500 -377.05064 -377.05064 -225.84401 -306.5396 -306.5396 -64.452827 -377.05064 0 2600 -377.07042 -377.07042 -325.31759 -524.45923 -524.45923 72.965674 -377.07042 0 2700 -377.08298 -377.08298 -618.5439 -736.75299 -736.75299 -382.12571 -377.08298 0 2800 -377.09592 -377.09592 -322.65211 -360.19631 -360.19631 -247.5637 -377.09592 0 2900 -377.11518 -377.11518 -309.49444 -468.28404 -468.28404 8.0847503 -377.11518 0 3000 -377.13148 -377.13148 -174.59101 -92.340594 -92.340594 -339.09183 -377.13148 0 3100 -377.16858 -377.16858 -331.6873 -69.73279 -69.73279 -855.59631 -377.16858 0 3200 -377.18003 -377.18003 -80.750539 47.234951 47.234951 -336.72152 -377.18003 0 3300 -377.20819 -377.20819 -221.84013 -132.16557 -132.16557 -401.18925 -377.20819 0 3400 -377.21689 -377.21689 -204.68613 -66.318147 -66.318147 -481.4221 -377.21689 0 3500 -377.22644 -377.22644 -194.14024 -82.422139 -82.422139 -417.57645 -377.22644 0 3600 -377.24416 -377.24416 -637.07785 -237.43677 -237.43677 -1436.36 -377.24416 0 3700 -377.40457 -377.40457 -681.4688 -775.0298 -775.0298 -494.3468 -377.40457 0 3800 -377.41085 -377.41085 -296.99843 -233.2108 -233.2108 -424.57371 -377.41085 0 3900 -377.41847 -377.41847 205.11848 311.97763 311.97763 -8.5998235 -377.41847 0 4000 -377.44279 -377.44279 121.99295 175.04428 175.04428 15.890288 -377.44279 0 4100 -377.44968 -377.44968 -365.07556 -446.05803 -446.05803 -203.11062 -377.44968 0 4200 -377.46305 -377.46305 -11.896682 -4.3227993 -4.3227993 -27.044448 -377.46305 0 4300 -377.4679 -377.4679 14.392415 77.797122 77.797122 -112.417 -377.4679 0 4400 -377.47365 -377.47365 -1586.5989 -1891.7429 -1891.7429 -976.31068 -377.47365 0 4500 -377.48415 -377.48415 210.29885 374.45262 374.45262 -118.0087 -377.48415 0 4600 -377.4874 -377.4874 122.89944 203.62774 203.62774 -38.557176 -377.4874 0 4700 -377.49523 -377.49523 -70.284222 24.823548 24.823548 -260.49976 -377.49523 0 4800 -377.50244 -377.50244 -660.53618 -802.1511 -802.1511 -377.30633 -377.50244 0 4900 -377.51862 -377.51862 -100.12625 -11.085015 -11.085015 -278.20873 -377.51862 0 5000 -377.52395 -377.52395 -290.54279 -365.54355 -365.54355 -140.54127 -377.52395 0 5045 -377.52842 -377.52842 -3.032169 48.692952 48.692952 -106.48241 -377.52842 0 Loop time of 9.27123 on 1 procs for 5045 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.105785078732 -377.528400002 -377.528422401 Force two-norm initial, final = 1.54468 0.873331 Force max component initial, final = 1.51963 0.717871 Final line search alpha, max atom move = 0.00569179 0.00408597 Iterations, force evaluations = 5045 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6327 | 4.6327 | 4.6327 | 0.0 | 49.97 Neigh | 4.0032 | 4.0032 | 4.0032 | 0.0 | 43.18 Comm | 0.26128 | 0.26128 | 0.26128 | 0.0 | 2.82 Output | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3729 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 8046 Dangerous builds = 7092 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5045 -70.201174 -70.201174 108169.65 297163.35 -93428.862 120774.47 -70.201174 0 5100 -291.04827 -291.04827 54672.515 280397.94 -94674.029 -21706.36 -291.04827 0 5200 -361.44374 -361.44374 -632.6177 -3740.3156 -1680.4415 3522.904 -361.44374 0 5300 -371.33491 -371.33491 654.76021 3860.8053 876.6052 -2773.1299 -371.33491 0 5400 -376.43966 -376.43966 -3432.9551 -1863.7753 -3997.2416 -4437.8483 -376.43966 0 5500 -377.8915 -377.8915 -5.5862549 -2076.7744 2123.0569 -63.041222 -377.8915 0 5600 -378.25116 -378.25116 -92.434599 -1105.9215 945.14314 -116.52545 -378.25116 0 5700 -378.84221 -378.84221 205.16635 42.182731 431.97707 141.33925 -378.84221 0 5800 -379.13749 -379.13749 -40.904715 -136.80825 92.328789 -78.234688 -379.13749 0 5900 -379.18128 -379.18128 -55.765224 -54.240672 -72.536746 -40.518255 -379.18128 0 6000 -379.22996 -379.22996 6.4607758 143.06771 55.679218 -179.3646 -379.22996 0 6100 -379.42729 -379.42729 325.5623 -254.64427 313.69812 917.63306 -379.42729 0 6200 -379.46602 -379.46602 -57.766627 -60.271142 -3.6043001 -109.42444 -379.46602 0 6300 -379.47411 -379.47411 -1.5104971 4.3537828 1.6507465 -10.53602 -379.47411 0 6400 -379.4895 -379.4895 -55.065477 -79.120508 -53.815715 -32.260208 -379.4895 0 6500 -379.51872 -379.51872 -50.695773 -61.672606 -41.251982 -49.162731 -379.51872 0 6600 -379.52911 -379.52911 -7.9684856 21.247058 -26.584789 -18.567726 -379.52911 0 6700 -379.55797 -379.55797 1113.7001 1793.918 328.08446 1219.0978 -379.55797 0 6800 -379.72497 -379.72497 -112.36444 -87.390255 -100.53845 -149.1646 -379.72497 0 6900 -379.94154 -379.94154 -798.49044 -1353.2287 381.21489 -1423.4575 -379.94154 0 7000 -380.75377 -380.75377 -1132.6428 -2328.6749 -361.38703 -707.86636 -380.75377 0 7100 -381.33118 -381.33118 111.28809 -333.23616 330.63815 336.46227 -381.33118 0 7200 -381.6467 -381.6467 -100.74968 -261.32906 -80.039134 39.11915 -381.6467 0 7300 -381.97488 -381.97488 47.426721 130.14003 -18.057447 30.197582 -381.97488 0 7400 -382.3107 -382.3107 118.86438 535.19525 -1469.2496 1290.6475 -382.3107 0 7500 -382.44976 -382.44976 -1291.8148 -2367.8487 -922.87281 -584.72291 -382.44976 0 7600 -382.87858 -382.87858 -592.50412 -981.8587 -355.74127 -439.9124 -382.87858 0 7700 -383.18019 -383.18019 -509.02151 -351.73068 -582.86119 -592.47265 -383.18019 0 7800 -383.81187 -383.81187 821.97782 1885.3055 898.98017 -318.35216 -383.81187 0 7900 -384.68347 -384.68347 34.658154 -116.80184 -1833.0974 2053.8737 -384.68347 0 8000 -385.16341 -385.16341 422.31261 2155.3107 -430.96725 -457.40559 -385.16341 0 8100 -386.00661 -386.00661 560.51068 2882.84 -1562.8035 361.49549 -386.00661 0 8200 -387.98038 -387.98038 -855.00686 -890.43461 441.5403 -2116.1263 -387.98038 0 8300 -389.06997 -389.06997 630.01383 -105.17092 480.79502 1514.4174 -389.06997 0 8400 -389.21251 -389.21251 -33.574729 -30.649556 -71.484302 1.4096717 -389.21251 0 8500 -389.26659 -389.26659 67.836132 137.23959 38.766612 27.502194 -389.26659 0 8600 -389.29591 -389.29591 17.803106 4.5299389 28.663314 20.216064 -389.29591 0 8700 -389.29733 -389.29733 1.0525424 17.181765 -10.000968 -4.0231696 -389.29733 0 8800 -389.29762 -389.29762 18.902688 21.048087 5.5269169 30.133059 -389.29762 0 8900 -389.29769 -389.29769 8.0904618 19.317051 0.29847582 4.6558583 -389.29769 0 9000 -389.2977 -389.2977 -8.2544958 -16.552941 -9.1184456 0.90789885 -389.2977 0 9100 -389.29774 -389.29774 -1.8263495 -6.932557 0.92719972 0.52630873 -389.29774 0 9200 -389.29774 -389.29774 0.32140289 0.41442721 0.71662926 -0.16684779 -389.29774 0 9300 -389.29774 -389.29774 0.022503873 0.051654845 0.0080513918 0.0078053832 -389.29774 0 9400 -389.29774 -389.29774 -0.007958239 -0.035856465 0.0043226286 0.0076591196 -389.29774 0 9500 -389.29774 -389.29774 0.0022925624 0.0014964207 0.0037645245 0.0016167419 -389.29774 0 9600 -389.29774 -389.29774 4.0543732e-06 0.00033510229 0.0006459628 -0.00096890197 -389.29774 0 9700 -389.29774 -389.29774 1.4951613e-05 5.4748968e-05 -4.3081069e-06 -5.5860221e-06 -389.29774 0 9800 -389.29774 -389.29774 -2.077294e-08 -2.5890143e-08 -1.9042543e-08 -1.7386135e-08 -389.29774 0 9900 -389.29774 -389.29774 -2.7047653e-08 -4.3219104e-08 -5.9943751e-09 -3.192948e-08 -389.29774 0 9935 -389.29774 -389.29774 1.6068908e-09 -7.2790774e-09 4.7044618e-09 7.3952882e-09 -389.29774 0 Loop time of 4.53761 on 1 procs for 4890 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -70.2011736711 -389.297741245 -389.297741245 Force two-norm initial, final = 382.658 1.67196e-11 Force max component initial, final = 340.05 8.84527e-12 Final line search alpha, max atom move = 1 8.84527e-12 Iterations, force evaluations = 4890 9588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0381 | 4.0381 | 4.0381 | 0.0 | 88.99 Neigh | 0.088906 | 0.088906 | 0.088906 | 0.0 | 1.96 Comm | 0.091182 | 0.091182 | 0.091182 | 0.0 | 2.01 Output | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3185 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15888 ave 15888 max 15888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15888 Ave neighs/atom = 136.966 Neighbor list builds = 205 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9935 -389.29774 -389.29774 1.5409535e-09 -7.2631994e-09 4.7310942e-09 7.1549656e-09 -389.29774 0 9949 -389.29774 -389.29774 8.8380095e-11 -7.1589336e-09 1.7739722e-09 5.6501017e-09 -389.29774 0 Loop time of 0.0138152 on 1 procs for 14 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297741245 -389.297741245 -389.297741245 Force two-norm initial, final = 1.50484e-11 1.12392e-11 Force max component initial, final = 8.63679e-12 8.5128e-12 Final line search alpha, max atom move = 1 8.5128e-12 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012449 | 0.012449 | 0.012449 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.13 Other | | 0.001068 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9949 -388.66393 -388.66393 1833.1722 1467.4593 2172.9711 1859.0861 -388.66393 0 10000 -388.77236 -388.77236 95.038706 91.21093 119.55959 74.345598 -388.77236 0 10100 -388.77256 -388.77256 -0.017877782 -0.02286046 -0.052979849 0.022206964 -388.77256 0 10200 -388.77256 -388.77256 -0.00026280069 0.00017851363 -0.00056214201 -0.00040477369 -388.77256 0 10300 -388.77256 -388.77256 -7.8077441e-06 -6.813244e-06 -8.1860004e-06 -8.4239879e-06 -388.77256 0 10343 -388.77256 -388.77256 2.1287289e-08 3.3509141e-08 1.1294868e-08 1.9057858e-08 -388.77256 0 Loop time of 0.366609 on 1 procs for 394 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66393343 -388.77255707 -388.77255707 Force two-norm initial, final = 3.96913 4.97289e-11 Force max component initial, final = 2.58391 3.99317e-11 Final line search alpha, max atom move = 1 3.99317e-11 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33246 | 0.33246 | 0.33246 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070124 | 0.0070124 | 0.0070124 | 0.0 | 1.91 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.12 Other | | 0.02661 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10343 -387.09348 -387.09348 4836.8683 4624.5029 5368.874 4517.2281 -387.09348 0 10400 -387.40997 -387.40997 -38.182214 -75.493784 -100.42527 61.372416 -387.40997 0 10500 -387.41035 -387.41035 -4.67488 -9.1583554 1.1266186 -5.9929032 -387.41035 0 10600 -387.41035 -387.41035 0.24895235 0.43229889 0.22505558 0.089502573 -387.41035 0 10700 -387.41035 -387.41035 0.060725661 0.07069333 0.038487207 0.072996447 -387.41035 0 10800 -387.41035 -387.41035 -2.9974667e-05 -0.00011184945 -7.2142491e-05 9.4067941e-05 -387.41035 0 10900 -387.41035 -387.41035 2.7385327e-08 3.8394136e-08 2.1700557e-08 2.2061288e-08 -387.41035 0 10949 -387.41035 -387.41035 7.2637279e-09 7.1024278e-09 7.0727256e-09 7.6160302e-09 -387.41035 0 Loop time of 0.570001 on 1 procs for 606 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.093483184 -387.410353641 -387.410353641 Force two-norm initial, final = 10.167 1.54625e-11 Force max component initial, final = 6.39425 9.08276e-12 Final line search alpha, max atom move = 1 9.08276e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51787 | 0.51787 | 0.51787 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010633 | 0.010633 | 0.010633 | 0.0 | 1.87 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.12 Other | | 0.04068 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15756 ave 15756 max 15756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15756 Ave neighs/atom = 135.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10949 -385.26382 -385.26382 7122.6737 5961.1262 7607.3042 7799.5907 -385.26382 0 11000 -385.94037 -385.94037 69.99693 133.67352 79.63639 -3.3191178 -385.94037 0 11100 -385.94496 -385.94496 -19.758024 -38.653232 -8.5890254 -12.031815 -385.94496 0 11200 -385.94498 -385.94498 -0.64045086 -0.17456082 -2.0359477 0.28915591 -385.94498 0 11300 -385.94498 -385.94498 -0.12829459 -0.20428468 -0.19055244 0.0099533504 -385.94498 0 11400 -385.94498 -385.94498 -3.455852e-05 -0.00012460896 4.6336524e-05 -2.5403122e-05 -385.94498 0 11500 -385.94498 -385.94498 1.9677826e-08 3.2083534e-08 1.4662754e-08 1.2287192e-08 -385.94498 0 11520 -385.94498 -385.94498 2.0226223e-09 -8.6470136e-10 3.8976239e-09 3.0349444e-09 -385.94498 0 Loop time of 0.564185 on 1 procs for 571 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.263816743 -385.944980783 -385.944980783 Force two-norm initial, final = 15.0895 6.37977e-12 Force max component initial, final = 9.3328 4.7186e-12 Final line search alpha, max atom move = 1 4.7186e-12 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48849 | 0.48849 | 0.48849 | 0.0 | 86.58 Neigh | 0.0098412 | 0.0098412 | 0.0098412 | 0.0 | 1.74 Comm | 0.026933 | 0.026933 | 0.026933 | 0.0 | 4.77 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.03816 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11520 -384.32733 -384.32733 7167.2547 5983.4385 7458.3902 8059.9354 -384.32733 0 11600 -384.85117 -384.85117 -492.4253 -608.64526 -391.66394 -476.9667 -384.85117 0 11700 -384.85694 -384.85694 -6.7742214 -2.0895181 -6.355445 -11.877701 -384.85694 0 11800 -384.85695 -384.85695 -1.2919488 -1.8228338 -0.34229316 -1.7107196 -384.85695 0 11900 -384.85695 -384.85695 -0.015613505 -0.015421491 -0.012980943 -0.018438082 -384.85695 0 12000 -384.85695 -384.85695 0.0019220359 0.0038861772 0.003829145 -0.0019492146 -384.85695 0 12100 -384.85695 -384.85695 1.710593e-05 4.0772973e-06 -1.231436e-05 5.9554852e-05 -384.85695 0 12200 -384.85695 -384.85695 -4.4637884e-05 -4.8897555e-05 -7.4240571e-05 -1.0775528e-05 -384.85695 0 12300 -384.85695 -384.85695 3.7911e-09 1.1219462e-08 1.3251419e-08 -1.3097581e-08 -384.85695 0 12400 -384.85695 -384.85695 -6.3576976e-09 7.4127891e-11 -9.2372525e-09 -9.9099682e-09 -384.85695 0 12413 -384.85695 -384.85695 1.2603581e-09 5.9859922e-10 1.837203e-09 1.3452722e-09 -384.85695 0 Loop time of 0.832853 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.327326237 -384.856949771 -384.856949771 Force two-norm initial, final = 15.3028 3.18303e-12 Force max component initial, final = 9.73661 2.24429e-12 Final line search alpha, max atom move = 1 2.24429e-12 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7422 | 0.7422 | 0.7422 | 0.0 | 89.12 Neigh | 0.012842 | 0.012842 | 0.012842 | 0.0 | 1.54 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 2.08 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.12 Other | | 0.05935 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12413 -383.68483 -383.68483 5463.7552 4736.8897 4865.0108 6789.3651 -383.68483 0 12500 -384.01334 -384.01334 31.085373 21.306749 -10.02878 81.978151 -384.01334 0 12600 -384.16865 -384.16865 -143.84213 304.4815 -79.457839 -656.55004 -384.16865 0 12700 -384.17982 -384.17982 21.598151 10.307654 52.075494 2.411304 -384.17982 0 12800 -384.18012 -384.18012 -0.31058862 -0.18016531 2.1392471 -2.8908476 -384.18012 0 12900 -384.18012 -384.18012 -0.0009167868 -0.0010967715 -0.00086564704 -0.00078794186 -384.18012 0 12946 -384.18012 -384.18012 -3.6518338e-06 -1.1358269e-05 -1.992892e-05 2.0331688e-05 -384.18012 0 Loop time of 0.485383 on 1 procs for 533 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.684832192 -384.180118112 -384.180118112 Force two-norm initial, final = 11.8858 4.37456e-08 Force max component initial, final = 8.27972 2.47888e-08 Final line search alpha, max atom move = 1 2.47888e-08 Iterations, force evaluations = 533 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43602 | 0.43602 | 0.43602 | 0.0 | 89.83 Neigh | 0.0035253 | 0.0035253 | 0.0035253 | 0.0 | 0.73 Comm | 0.0096307 | 0.0096307 | 0.0096307 | 0.0 | 1.98 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.12 Other | | 0.03553 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12946 -383.5312 -383.5312 2809.4662 1639.162 2035.9628 4753.2737 -383.5312 0 13000 -383.73625 -383.73625 -67.479761 -73.375999 -43.54181 -85.521474 -383.73625 0 13100 -383.74554 -383.74554 -23.719198 -72.497555 3.2793634 -1.9394017 -383.74554 0 13200 -383.74581 -383.74581 -0.62611938 -4.6494863 -3.2804845 6.0516126 -383.74581 0 13300 -383.74581 -383.74581 -0.00090232495 0.00057098233 -0.0057728354 0.0024948782 -383.74581 0 13400 -383.74581 -383.74581 1.6312997e-07 4.1158165e-07 -1.4491938e-07 2.2272765e-07 -383.74581 0 13456 -383.74581 -383.74581 1.6493596e-09 1.6147704e-10 1.2278988e-09 3.558703e-09 -383.74581 0 Loop time of 0.463668 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.531198707 -383.745808327 -383.745808327 Force two-norm initial, final = 6.82639 6.31259e-12 Force max component initial, final = 5.87676 4.39434e-12 Final line search alpha, max atom move = 1 4.39434e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40743 | 0.40743 | 0.40743 | 0.0 | 87.87 Neigh | 0.0086401 | 0.0086401 | 0.0086401 | 0.0 | 1.86 Comm | 0.0092652 | 0.0092652 | 0.0092652 | 0.0 | 2.00 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.11 Other | | 0.03772 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 14960 ave 14960 max 14960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14960 Ave neighs/atom = 128.966 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13456 -383.06915 -383.06915 3096.1998 2554.6343 1718.578 5015.3869 -383.06915 0 13500 -383.22749 -383.22749 -623.17964 -728.12787 -1020.2227 -121.18832 -383.22749 0 13600 -383.25421 -383.25421 37.762543 6.3079892 70.364195 36.615444 -383.25421 0 13700 -383.25537 -383.25537 -0.87889516 -2.3728083 -0.22686913 -0.037007998 -383.25537 0 13800 -383.25538 -383.25538 -0.05875745 -0.27935572 0.28474757 -0.1816642 -383.25538 0 13900 -383.25538 -383.25538 0.0013071942 0.0015580414 0.0013452798 0.0010182615 -383.25538 0 14000 -383.25538 -383.25538 -2.5326538e-06 -2.8567184e-06 -2.2403437e-06 -2.5008995e-06 -383.25538 0 14079 -383.25538 -383.25538 2.6246253e-09 9.6604392e-09 5.1936757e-09 -6.980239e-09 -383.25538 0 Loop time of 0.576799 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.069149821 -383.255382501 -383.255382501 Force two-norm initial, final = 7.39089 2.27049e-11 Force max component initial, final = 6.23365 1.20791e-11 Final line search alpha, max atom move = 1 1.20791e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50252 | 0.50252 | 0.50252 | 0.0 | 87.12 Neigh | 0.019169 | 0.019169 | 0.019169 | 0.0 | 3.32 Comm | 0.012293 | 0.012293 | 0.012293 | 0.0 | 2.13 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.13 Other | | 0.04198 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14908 ave 14908 max 14908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14908 Ave neighs/atom = 128.517 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14079 -382.41435 -382.41435 3098.677 3989.586 894.15734 4412.2876 -382.41435 0 14100 -382.57067 -382.57067 50.235769 108.63013 29.32424 12.752934 -382.57067 0 14200 -382.63298 -382.63298 -59.417905 -177.3231 -74.752477 73.821869 -382.63298 0 14300 -382.63553 -382.63553 -0.92626058 -0.88743481 -1.189824 -0.70152298 -382.63553 0 14400 -382.63553 -382.63553 0.35173052 0.78283415 0.63536254 -0.36300514 -382.63553 0 14500 -382.63553 -382.63553 -0.039530989 -0.058743277 -0.031210822 -0.028638869 -382.63553 0 14600 -382.63553 -382.63553 -0.00034967026 -0.00021293779 -0.00046840238 -0.0003676706 -382.63553 0 14700 -382.63553 -382.63553 -1.3764718e-07 -4.2453307e-07 4.865919e-08 -3.7067658e-08 -382.63553 0 14792 -382.63553 -382.63553 9.811846e-10 2.4825337e-09 2.2273145e-09 -1.7662944e-09 -382.63553 0 Loop time of 0.655646 on 1 procs for 713 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.414348378 -382.635529185 -382.635529185 Force two-norm initial, final = 7.62523 6.10629e-12 Force max component initial, final = 5.51785 3.1239e-12 Final line search alpha, max atom move = 1 3.1239e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58551 | 0.58551 | 0.58551 | 0.0 | 89.30 Neigh | 0.0080459 | 0.0080459 | 0.0080459 | 0.0 | 1.23 Comm | 0.013109 | 0.013109 | 0.013109 | 0.0 | 2.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.12 Other | | 0.04805 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14916 ave 14916 max 14916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14916 Ave neighs/atom = 128.586 Neighbor list builds = 20 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14792 -381.5888 -381.5888 2724.4811 3836.7709 218.07624 4118.5961 -381.5888 0 14800 -381.74552 -381.74552 -750.53354 -2068.1595 98.535663 -281.97681 -381.74552 0 14900 -381.86757 -381.86757 -440.40967 -241.66066 -657.17396 -422.3944 -381.86757 0 15000 -381.8686 -381.8686 -6.0277748 5.566819 4.4076233 -28.057767 -381.8686 0 15100 -381.86863 -381.86863 0.0049375573 -0.0059647331 0.032005972 -0.011228567 -381.86863 0 15200 -381.86863 -381.86863 -1.1407101e-07 -9.0403421e-06 1.6908351e-05 -8.2102217e-06 -381.86863 0 15207 -381.86863 -381.86863 3.9735673e-07 2.0702769e-07 1.2087507e-06 -2.237082e-07 -381.86863 0 Loop time of 0.372585 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.588802122 -381.868625465 -381.868625465 Force two-norm initial, final = 7.31001 2.78943e-09 Force max component initial, final = 5.18327 1.53017e-09 Final line search alpha, max atom move = 1 1.53017e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33293 | 0.33293 | 0.33293 | 0.0 | 89.36 Neigh | 0.0045753 | 0.0045753 | 0.0045753 | 0.0 | 1.23 Comm | 0.0075302 | 0.0075302 | 0.0075302 | 0.0 | 2.02 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.12 Other | | 0.02703 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14916 ave 14916 max 14916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14916 Ave neighs/atom = 128.586 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15207 -380.77724 -380.77724 2453.8767 3356.7841 -78.638438 4083.4844 -380.77724 0 15300 -381.06714 -381.06714 69.709584 -102.78367 76.390583 235.52184 -381.06714 0 15400 -381.07547 -381.07547 -20.871028 -49.487891 -24.360435 11.235243 -381.07547 0 15500 -381.07555 -381.07555 0.16899482 5.627643 -1.8100282 -3.3106303 -381.07555 0 15600 -381.07556 -381.07556 -0.0010749246 -0.0091156207 0.00013154511 0.0057593017 -381.07556 0 15691 -381.07556 -381.07556 3.6202671e-05 4.0434552e-05 3.2639001e-05 3.5534461e-05 -381.07556 0 Loop time of 0.428743 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.7772446 -381.075555623 -381.075555623 Force two-norm initial, final = 7.07303 8.40458e-08 Force max component initial, final = 5.1703 5.14847e-08 Final line search alpha, max atom move = 1 5.14847e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38632 | 0.38632 | 0.38632 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087616 | 0.0087616 | 0.0087616 | 0.0 | 2.04 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.13 Other | | 0.03303 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15691 -380.15059 -380.15059 2185.2204 2804.9729 -169.52974 3920.2181 -380.15059 0 15700 -380.36772 -380.36772 -908.58046 -3297.5484 543.93588 27.871096 -380.36772 0 15800 -380.44021 -380.44021 -148.18952 -20.071418 -150.9307 -273.56643 -380.44021 0 15900 -380.44179 -380.44179 14.211279 -6.1403718 23.088269 25.685939 -380.44179 0 16000 -380.44187 -380.44187 -0.947702 -1.0924528 -1.9778748 0.22722153 -380.44187 0 16100 -380.44187 -380.44187 0.017539648 0.026288385 -0.029593539 0.055924099 -380.44187 0 16200 -380.44187 -380.44187 0.00021610161 0.0010920789 -0.0015582725 0.0011144984 -380.44187 0 16300 -380.44187 -380.44187 -4.3782695e-05 0.00027002909 -0.00038746475 -1.3912426e-05 -380.44187 0 16400 -380.44187 -380.44187 8.1038446e-07 -3.0977168e-05 3.2345826e-05 1.0624953e-06 -380.44187 0 16500 -380.44187 -380.44187 2.1722464e-09 2.3639731e-09 1.0474502e-09 3.1053159e-09 -380.44187 0 16581 -380.44187 -380.44187 3.1894178e-10 -1.7796562e-10 1.9064107e-10 9.441499e-10 -380.44187 0 Loop time of 0.795708 on 1 procs for 890 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.150591757 -380.441869165 -380.441869165 Force two-norm initial, final = 6.63558 2.68358e-12 Force max component initial, final = 4.99181 1.20355e-12 Final line search alpha, max atom move = 1 1.20355e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71156 | 0.71156 | 0.71156 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 2.42 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.12 Other | | 0.06382 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16581 -379.83643 -379.83643 1607.9657 1631.7232 -349.04472 3541.2186 -379.83643 0 16600 -380.01164 -380.01164 542.35274 73.101508 754.19804 799.75868 -380.01164 0 16700 -380.03286 -380.03286 4.533104 4.8122241 10.142421 -1.3553334 -380.03286 0 16800 -380.03322 -380.03322 -0.94497866 -0.20490457 -7.6301752 5.0001438 -380.03322 0 16900 -380.03322 -380.03322 0.0012047907 0.0015999831 0.032723247 -0.030708858 -380.03322 0 16932 -380.03322 -380.03322 0.00041553804 0.00051056646 -6.106915e-05 0.0007971168 -380.03322 0 Loop time of 0.318036 on 1 procs for 351 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.836430767 -380.033224242 -380.033224242 Force two-norm initial, final = 5.4503 2.55005e-06 Force max component initial, final = 4.5343 1.02094e-06 Final line search alpha, max atom move = 1 1.02094e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2864 | 0.2864 | 0.2864 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066252 | 0.0066252 | 0.0066252 | 0.0 | 2.08 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.13 Other | | 0.02451 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16932 -379.62484 -379.62484 837.92676 191.65514 -334.96679 2657.0919 -379.62484 0 17000 -379.80677 -379.80677 38.027174 30.674414 58.794021 24.613087 -379.80677 0 17100 -379.81789 -379.81789 8.0027652 5.0491649 2.6771538 16.281977 -379.81789 0 17200 -379.81796 -379.81796 0.0013632397 0.11730182 -0.086044656 -0.027167441 -379.81796 0 17300 -379.81796 -379.81796 -8.5721515e-05 -0.0021342374 0.00036606104 0.0015110118 -379.81796 0 17400 -379.81796 -379.81796 5.8891575e-07 7.0024862e-07 4.8124526e-07 5.8525337e-07 -379.81796 0 17434 -379.81796 -379.81796 1.4433451e-09 8.72922e-10 -7.104129e-11 3.5281547e-09 -379.81796 0 Loop time of 0.44825 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.624837922 -379.817963319 -379.817963319 Force two-norm initial, final = 3.97756 6.30748e-12 Force max component initial, final = 3.4163 4.53469e-12 Final line search alpha, max atom move = 1 4.53469e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40464 | 0.40464 | 0.40464 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008913 | 0.008913 | 0.008913 | 0.0 | 1.99 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.12 Other | | 0.03406 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17434 -379.6937 -379.6937 -96.541236 -654.34287 -490.06781 854.78697 -379.6937 0 17500 -379.85844 -379.85844 23.982512 69.452762 -41.499848 43.994621 -379.85844 0 17600 -379.86783 -379.86783 -10.683511 -16.191925 14.044357 -29.902967 -379.86783 0 17700 -379.86832 -379.86832 -0.78115689 -1.1591706 -1.8534445 0.66914445 -379.86832 0 17800 -379.86832 -379.86832 -0.53088542 -0.4507312 -0.36520113 -0.77672393 -379.86832 0 17900 -379.86832 -379.86832 -0.028141935 -0.0080652226 -0.097308197 0.020947615 -379.86832 0 17952 -379.86832 -379.86832 -0.0074979621 0.0096999549 -0.017842626 -0.014351215 -379.86832 0 Loop time of 0.466415 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.693697072 -379.868321964 -379.868321964 Force two-norm initial, final = 2.28613 3.8392e-05 Force max component initial, final = 1.10341 2.30601e-05 Final line search alpha, max atom move = 1 2.30601e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42035 | 0.42035 | 0.42035 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093689 | 0.0093689 | 0.0093689 | 0.0 | 2.01 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.03601 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17952 -379.92527 -379.92527 -857.43111 -1288.5116 -1132.6543 -151.12736 -379.92527 0 18000 -380.05808 -380.05808 25.921182 54.718027 49.263526 -26.218008 -380.05808 0 18100 -380.06038 -380.06038 8.6543771 6.5013961 4.5595913 14.902144 -380.06038 0 18200 -380.06043 -380.06043 0.7518158 0.22836546 3.5053778 -1.4782959 -380.06043 0 18300 -380.06043 -380.06043 -0.16834352 0.88845992 -0.045618687 -1.3478718 -380.06043 0 18400 -380.06043 -380.06043 -0.01185029 -0.013533184 -0.01522383 -0.0067938562 -380.06043 0 18500 -380.06043 -380.06043 -9.3245234e-05 -0.00012828799 -0.00016290299 1.1455276e-05 -380.06043 0 18600 -380.06043 -380.06043 -1.1501918e-06 3.0538315e-08 -3.6899901e-06 2.088764e-07 -380.06043 0 18615 -380.06043 -380.06043 8.8286827e-07 6.5075092e-07 2.2048254e-06 -2.0697155e-07 -380.06043 0 Loop time of 0.592311 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.925265214 -380.06043058 -380.06043058 Force two-norm initial, final = 2.62917 3.65725e-09 Force max component initial, final = 1.66622 2.84403e-09 Final line search alpha, max atom move = 1 2.84403e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53391 | 0.53391 | 0.53391 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 2.12 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.12 Other | | 0.04501 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18615 -380.24911 -380.24911 -1465.5587 -1780.3523 -1505.6927 -1110.631 -380.24911 0 18700 -380.41664 -380.41664 37.13445 62.11802 228.63386 -179.34853 -380.41664 0 18800 -380.41742 -380.41742 4.0138786 4.7034017 14.690761 -7.352527 -380.41742 0 18900 -380.41745 -380.41745 -0.53756042 -0.29495115 -0.84789985 -0.46983025 -380.41745 0 19000 -380.41745 -380.41745 0.14132158 -0.26230615 0.050347323 0.63592357 -380.41745 0 19100 -380.41745 -380.41745 0.016138932 0.021096801 0.0094088989 0.017911097 -380.41745 0 19200 -380.41745 -380.41745 0.0012197403 -0.00058070283 -0.00082096757 0.0050608913 -380.41745 0 19300 -380.41745 -380.41745 0.0004081613 0.00059408418 0.00018440531 0.00044599442 -380.41745 0 19322 -380.41745 -380.41745 -5.2093812e-06 -8.4144023e-06 -3.4337941e-06 -3.7799472e-06 -380.41745 0 Loop time of 0.632349 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.249113112 -380.417446608 -380.417446608 Force two-norm initial, final = 3.56753 7.60802e-08 Force max component initial, final = 2.29697 1.4285e-08 Final line search alpha, max atom move = 1 1.4285e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5686 | 0.5686 | 0.5686 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 2.03 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.13 Other | | 0.04997 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19322 -380.67225 -380.67225 -1762.0153 -2047.7423 -1775.3153 -1462.9882 -380.67225 0 19400 -380.84731 -380.84731 -324.73394 -356.89303 -652.2268 34.918017 -380.84731 0 19500 -380.85432 -380.85432 -2.4577466 -1.9228599 -0.36558566 -5.0847941 -380.85432 0 19600 -380.85433 -380.85433 -0.040540941 0.046832653 -0.076620838 -0.091834639 -380.85433 0 19700 -380.85433 -380.85433 -4.1929171e-05 0.00046941506 -0.00032661272 -0.00026858985 -380.85433 0 19800 -380.85433 -380.85433 -6.7487428e-08 -6.9166937e-08 -5.6847769e-08 -7.6447579e-08 -380.85433 0 19870 -380.85433 -380.85433 -4.0558637e-10 4.6020359e-09 5.8569175e-10 -6.4044868e-09 -380.85433 0 Loop time of 0.482592 on 1 procs for 548 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.672249632 -380.854331321 -380.854331321 Force two-norm initial, final = 4.09838 1.06824e-11 Force max component initial, final = 2.63179 8.22931e-12 Final line search alpha, max atom move = 1 8.22931e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43 | 0.43 | 0.43 | 0.0 | 89.10 Neigh | 0.0051851 | 0.0051851 | 0.0051851 | 0.0 | 1.07 Comm | 0.0098598 | 0.0098598 | 0.0098598 | 0.0 | 2.04 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.12 Other | | 0.03686 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14988 ave 14988 max 14988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14988 Ave neighs/atom = 129.207 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19870 -381.10918 -381.10918 -2262.6928 -3014.9113 -2135.9946 -1637.1726 -381.10918 0 19900 -381.32514 -381.32514 -111.13662 -211.85501 -84.618183 -36.936663 -381.32514 0 20000 -381.3976 -381.3976 20.94657 -17.570178 48.345895 32.063993 -381.3976 0 20100 -381.40033 -381.40033 -112.72298 253.39917 -156.86259 -434.70552 -381.40033 0 20200 -384.40405 -384.40405 241.90275 224.59222 -159.64261 660.75865 -384.40405 0 20300 -384.41216 -384.41216 1.3377189 -15.15193 25.068548 -5.9034614 -384.41216 0 20400 -384.41232 -384.41232 -1.7242705 -0.38111066 -3.9149127 -0.87678822 -384.41232 0 20500 -384.41232 -384.41232 -0.083016556 0.024479699 -0.50737402 0.23384465 -384.41232 0 20600 -384.41232 -384.41232 0.00013752578 0.00069286854 0.00015350876 -0.00043379997 -384.41232 0 20700 -384.41232 -384.41232 -7.3481516e-09 -3.0851483e-08 -5.5276702e-08 6.408373e-08 -384.41232 0 20743 -384.41232 -384.41232 -2.5943364e-08 -3.6623941e-08 -3.5044833e-08 -6.1613184e-09 -384.41232 0 Loop time of 0.842943 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.109176424 -384.412318049 -384.412318049 Force two-norm initial, final = 5.23812 6.34115e-11 Force max component initial, final = 3.85341 4.55084e-11 Final line search alpha, max atom move = 1 4.55084e-11 Iterations, force evaluations = 873 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72128 | 0.72128 | 0.72128 | 0.0 | 85.57 Neigh | 0.043137 | 0.043137 | 0.043137 | 0.0 | 5.12 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 2.12 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.11 Other | | 0.05954 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15132 ave 15132 max 15132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15132 Ave neighs/atom = 130.448 Neighbor list builds = 106 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20743 -384.58671 -384.58671 -1673.0109 -2033.8039 -1818.8557 -1166.3732 -384.58671 0 20800 -384.67926 -384.67926 -53.17661 -80.702095 -62.640271 -16.187464 -384.67926 0 20900 -384.68003 -384.68003 0.83100583 5.7697654 -1.1526203 -2.1241276 -384.68003 0 21000 -384.68003 -384.68003 0.00017948489 0.00037754539 0.00026364917 -0.00010273988 -384.68003 0 21100 -384.68003 -384.68003 6.3056786e-07 -1.121311e-05 1.8529447e-05 -5.424633e-06 -384.68003 0 21186 -384.68003 -384.68003 -8.1928256e-10 -1.5608413e-09 -1.0478695e-09 1.5086315e-10 -384.68003 0 Loop time of 0.405251 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.586707295 -384.680033684 -384.680033684 Force two-norm initial, final = 3.76878 5.56811e-12 Force max component initial, final = 2.52125 1.93329e-12 Final line search alpha, max atom move = 1 1.93329e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36445 | 0.36445 | 0.36445 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009059 | 0.009059 | 0.009059 | 0.0 | 2.24 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.12 Other | | 0.03117 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21186 -384.73089 -384.73089 -860.70447 -1084.3288 -948.09374 -549.69082 -384.73089 0 21200 -384.77758 -384.77758 -335.96365 -964.51934 -332.68634 289.31473 -384.77758 0 21300 -384.78748 -384.78748 -1.2870006 2.8154492 -5.8700468 -0.80640409 -384.78748 0 21400 -384.78753 -384.78753 -0.398441 -0.55514735 -0.042600955 -0.5975747 -384.78753 0 21500 -384.78753 -384.78753 -0.0021990824 -0.010170025 0.007169829 -0.0035970507 -384.78753 0 21600 -384.78753 -384.78753 -9.7885708e-05 -0.00012147095 -7.6233935e-05 -9.5952238e-05 -384.78753 0 21699 -384.78753 -384.78753 -1.972288e-09 -2.914923e-09 -7.7352433e-09 4.7333024e-09 -384.78753 0 Loop time of 0.480615 on 1 procs for 513 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.730886092 -384.78752904 -384.78752904 Force two-norm initial, final = 2.01498 1.25178e-11 Force max component initial, final = 1.34139 9.56379e-12 Final line search alpha, max atom move = 1 9.56379e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43505 | 0.43505 | 0.43505 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090654 | 0.0090654 | 0.0090654 | 0.0 | 1.89 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.11 Other | | 0.03585 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21699 -384.80009 -384.80009 -1074.2981 -1191.4979 -686.00642 -1345.39 -384.80009 0 21700 -384.80111 -384.80111 72.85707 57.079099 273.5721 -112.07999 -384.80111 0 21800 -384.85823 -384.85823 2.8710736 -52.618644 71.208142 -9.976278 -384.85823 0 21900 -384.85908 -384.85908 0.078563482 0.16970793 0.6831036 -0.61712109 -384.85908 0 22000 -384.85909 -384.85909 -4.4213778 -3.1095129 -3.1743045 -6.980316 -384.85909 0 22100 -384.85909 -384.85909 0.068164985 0.28696705 0.14624717 -0.22871926 -384.85909 0 22200 -384.85909 -384.85909 0.0092368908 -0.0035537711 -0.030957919 0.062222363 -384.85909 0 22300 -384.85909 -384.85909 3.6048776e-05 4.5406101e-05 8.5944808e-07 6.1880778e-05 -384.85909 0 22400 -384.85909 -384.85909 4.2268608e-08 5.051603e-08 4.2224539e-08 3.4065254e-08 -384.85909 0 22466 -384.85909 -384.85909 2.7111095e-10 -1.4510845e-11 1.535343e-09 -7.074993e-10 -384.85909 0 Loop time of 0.692353 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800085936 -384.85908864 -384.85908864 Force two-norm initial, final = 2.45583 3.00026e-12 Force max component initial, final = 1.66267 1.89449e-12 Final line search alpha, max atom move = 1 1.89449e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62623 | 0.62623 | 0.62623 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013555 | 0.013555 | 0.013555 | 0.0 | 1.96 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.11 Other | | 0.05164 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22466 -384.93787 -384.93787 -279.09608 -328.39025 -79.526738 -429.37126 -384.93787 0 22500 -384.99346 -384.99346 127.10592 65.657298 296.37156 19.288883 -384.99346 0 22600 -385.00017 -385.00017 46.187843 67.880217 0.5362339 70.147078 -385.00017 0 22700 -385.00304 -385.00304 12.480398 19.978763 -1.3749203 18.837351 -385.00304 0 22800 -385.00306 -385.00306 -0.033555881 -0.012182233 -0.048505494 -0.039979916 -385.00306 0 22900 -385.00306 -385.00306 4.719185e-08 -1.5037486e-06 7.700761e-07 8.7524803e-07 -385.00306 0 22922 -385.00306 -385.00306 1.0989394e-09 1.1387092e-08 9.6075423e-10 -9.0510276e-09 -385.00306 0 Loop time of 0.414774 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.937874765 -385.003056676 -385.003056676 Force two-norm initial, final = 0.934319 3.83633e-11 Force max component initial, final = 0.529725 1.40569e-11 Final line search alpha, max atom move = 1 1.40569e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37451 | 0.37451 | 0.37451 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082054 | 0.0082054 | 0.0082054 | 0.0 | 1.98 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.03146 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22922 -385.13711 -385.13711 -62.081419 533.59549 70.241259 -790.081 -385.13711 0 23000 -385.17795 -385.17795 13.193825 -77.812181 69.142464 48.25119 -385.17795 0 23100 -385.17843 -385.17843 0.36800151 6.8746284 -4.0515592 -1.7190647 -385.17843 0 23200 -385.17843 -385.17843 0.43473731 -0.62024684 0.4568195 1.4676393 -385.17843 0 23300 -385.17843 -385.17843 0.035986748 0.065826704 0.023623052 0.018510488 -385.17843 0 23400 -385.17843 -385.17843 5.9977839e-05 0.00017388659 -6.7675712e-05 7.3722636e-05 -385.17843 0 23442 -385.17843 -385.17843 9.5718518e-07 1.0171001e-06 9.7657372e-07 8.7788175e-07 -385.17843 0 Loop time of 0.463355 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.137110724 -385.178431725 -385.178431725 Force two-norm initial, final = 1.31872 2.41923e-09 Force max component initial, final = 0.975201 1.25423e-09 Final line search alpha, max atom move = 1 1.25423e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41901 | 0.41901 | 0.41901 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097048 | 0.0097048 | 0.0097048 | 0.0 | 2.09 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.12 Other | | 0.034 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15052 ave 15052 max 15052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15052 Ave neighs/atom = 129.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23442 -385.31618 -385.31618 -876.81003 -570.77999 -146.6158 -1913.0343 -385.31618 0 23500 -385.36559 -385.36559 22.432172 46.604612 1.5109033 19.180999 -385.36559 0 23600 -385.36623 -385.36623 -3.2234388 -7.1702108 1.4396262 -3.9397319 -385.36623 0 23700 -385.36623 -385.36623 0.034564595 0.232684 -0.012022159 -0.11696806 -385.36623 0 23800 -385.36623 -385.36623 0.0008942628 0.001423894 0.00057213758 0.00068675683 -385.36623 0 23900 -385.36623 -385.36623 -2.4159576e-09 -2.0660266e-08 -1.7122337e-08 3.053473e-08 -385.36623 0 23902 -385.36623 -385.36623 -3.2945704e-10 -5.0757787e-09 2.7244897e-09 1.3629178e-09 -385.36623 0 Loop time of 0.417927 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.316180593 -385.366232722 -385.366232722 Force two-norm initial, final = 2.54191 9.17284e-12 Force max component initial, final = 2.36064 6.25488e-12 Final line search alpha, max atom move = 1 6.25488e-12 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37761 | 0.37761 | 0.37761 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082383 | 0.0082383 | 0.0082383 | 0.0 | 1.97 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.11 Other | | 0.03151 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23902 -385.35536 -385.35536 676.9813 3120.7203 -20.685572 -1069.0908 -385.35536 0 24000 -385.38288 -385.38288 5.0398655 6.7750327 1.9874367 6.357127 -385.38288 0 24100 -385.3829 -385.3829 2.235255 4.042345 2.8129131 -0.14949308 -385.3829 0 24200 -385.3829 -385.3829 -0.34140207 -0.046689819 -0.46733859 -0.5101778 -385.3829 0 24300 -385.3829 -385.3829 -0.00019612466 0.0019403137 -0.0035464621 0.0010177744 -385.3829 0 24400 -385.3829 -385.3829 -8.2373742e-05 -0.00011664502 -4.4944366e-05 -8.5531839e-05 -385.3829 0 24500 -385.3829 -385.3829 -8.8580462e-09 2.9106639e-08 4.5319004e-08 -1.0099978e-07 -385.3829 0 24546 -385.3829 -385.3829 1.4718592e-08 6.7942357e-08 1.3861466e-07 -1.6240124e-07 -385.3829 0 Loop time of 0.578502 on 1 procs for 644 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.355361847 -385.382902839 -385.382902839 Force two-norm initial, final = 4.08316 2.77352e-10 Force max component initial, final = 3.8452 2.00675e-10 Final line search alpha, max atom move = 1 2.00675e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52387 | 0.52387 | 0.52387 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011237 | 0.011237 | 0.011237 | 0.0 | 1.94 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.04258 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24546 -384.80195 -384.80195 1353.4996 5709.2199 -768.94573 -879.77537 -384.80195 0 24600 -384.85143 -384.85143 -34.250966 -59.921721 -21.493687 -21.337489 -384.85143 0 24700 -384.85202 -384.85202 0.76281184 -17.591314 12.113101 7.7666482 -384.85202 0 24800 -384.85203 -384.85203 0.012250968 0.15902272 0.12722916 -0.24949897 -384.85203 0 24900 -384.85203 -384.85203 -3.1149701e-08 1.5631581e-06 -1.1314241e-05 9.6576337e-06 -384.85203 0 25000 -384.85203 -384.85203 -5.6463995e-10 -7.5282577e-10 1.1236477e-09 -2.0647418e-09 -384.85203 0 25006 -384.85203 -384.85203 -7.1848258e-09 -8.2131826e-09 -1.5717687e-08 2.3763925e-09 -384.85203 0 Loop time of 0.414907 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.801953372 -384.852028355 -384.852028355 Force two-norm initial, final = 7.19101 2.2301e-11 Force max component initial, final = 7.03458 1.94263e-11 Final line search alpha, max atom move = 1 1.94263e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3747 | 0.3747 | 0.3747 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081148 | 0.0081148 | 0.0081148 | 0.0 | 1.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.12 Other | | 0.03149 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25006 -383.17891 -383.17891 1588.8269 7225.4806 -1028.4396 -1430.5602 -383.17891 0 25100 -383.80314 -383.80314 -394.38192 18.905594 58.423108 -1260.4745 -383.80314 0 25200 -384.09729 -384.09729 -306.08328 -157.95278 -556.84979 -203.44726 -384.09729 0 25300 -384.11229 -384.11229 -11.685726 -8.1552781 -25.896664 -1.0052363 -384.11229 0 25400 -384.11234 -384.11234 0.16365934 -0.043082338 1.4233774 -0.88931709 -384.11234 0 25500 -384.11234 -384.11234 0.18538835 0.32202845 0.032046804 0.2020898 -384.11234 0 25600 -384.11234 -384.11234 0.1996685 0.26873265 0.054583424 0.27568945 -384.11234 0 25700 -384.11234 -384.11234 0.33219723 0.0053231959 0.43896249 0.55230601 -384.11234 0 25800 -384.11234 -384.11234 0.0060875065 -0.0026521944 0.010851407 0.010063307 -384.11234 0 25891 -384.11234 -384.11234 -2.9364284e-06 -4.2770366e-06 -1.9640011e-06 -2.5682474e-06 -384.11234 0 Loop time of 0.819827 on 1 procs for 885 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.178905627 -384.112342309 -384.112342309 Force two-norm initial, final = 9.25272 9.09783e-09 Force max component initial, final = 8.91377 5.19765e-09 Final line search alpha, max atom move = 1 5.19765e-09 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74054 | 0.74054 | 0.74054 | 0.0 | 90.33 Neigh | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.15 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 2.01 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.12 Other | | 0.06049 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 15368 ave 15368 max 15368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15368 Ave neighs/atom = 132.483 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25891 -381.96062 -381.96062 4047.258 9314.2747 -1092.607 3920.1063 -381.96062 0 25900 -382.60918 -382.60918 -4617.8758 -6314.4944 -622.74079 -6916.3921 -382.60918 0 26000 -382.87209 -382.87209 -38.832756 -71.158332 -19.351925 -25.988012 -382.87209 0 26100 -382.87427 -382.87427 -9.2631924 -42.610056 11.248808 3.5716699 -382.87427 0 26200 -382.87429 -382.87429 1.4441456 1.6826178 1.6340615 1.0157574 -382.87429 0 26300 -382.87429 -382.87429 -0.00077646224 0.0072865843 -0.0045951942 -0.0050207768 -382.87429 0 26400 -382.87429 -382.87429 -0.00038086951 -0.0010617488 -0.00047418826 0.00039332854 -382.87429 0 26491 -382.87429 -382.87429 -6.04015e-08 -7.1834796e-05 5.8549507e-06 6.5798641e-05 -382.87429 0 Loop time of 0.567093 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.960621549 -382.874289059 -382.874289059 Force two-norm initial, final = 12.8892 1.21763e-07 Force max component initial, final = 11.4023 8.89421e-08 Final line search alpha, max atom move = 1 8.89421e-08 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49155 | 0.49155 | 0.49155 | 0.0 | 86.68 Neigh | 0.013591 | 0.013591 | 0.013591 | 0.0 | 2.40 Comm | 0.011432 | 0.011432 | 0.011432 | 0.0 | 2.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.11 Other | | 0.04976 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 131.31 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26491 -381.09763 -381.09763 4084.0436 6023.6436 -957.90182 7186.3891 -381.09763 0 26500 -381.66101 -381.66101 -1615.7088 -3284.955 2230.9671 -3793.1386 -381.66101 0 26600 -381.93937 -381.93937 -13.115208 -23.425525 43.897252 -59.81735 -381.93937 0 26700 -381.94007 -381.94007 17.443445 5.1387297 14.314555 32.877051 -381.94007 0 26800 -381.94028 -381.94028 -5.3358397 -8.1420912 3.2007383 -11.066166 -381.94028 0 26900 -381.94031 -381.94031 -2.5794662 -1.0010282 -1.473302 -5.2640683 -381.94031 0 27000 -381.94031 -381.94031 0.11023864 -0.014201595 -0.69040796 1.0353255 -381.94031 0 27100 -381.94031 -381.94031 -0.053225638 -0.032347971 0.078138417 -0.20546736 -381.94031 0 27200 -381.94031 -381.94031 0.016310741 -0.026385459 0.029322823 0.045994861 -381.94031 0 27300 -381.94031 -381.94031 0.0087259799 -0.010470444 0.036557952 9.043099e-05 -381.94031 0 27400 -381.94031 -381.94031 0.017370421 0.017441916 0.017245981 0.017423366 -381.94031 0 27500 -381.94031 -381.94031 0.035298911 0.063635326 0.012235998 0.030025409 -381.94031 0 27600 -381.94031 -381.94031 0.00034965257 -0.0027964758 0.0010239372 0.0028214963 -381.94031 0 27700 -381.94031 -381.94031 -1.7126455e-06 -2.1883698e-06 -1.3549989e-06 -1.5945679e-06 -381.94031 0 27795 -381.94031 -381.94031 -3.4661815e-08 -6.2343132e-08 -4.2128009e-08 4.8569769e-10 -381.94031 0 Loop time of 1.19392 on 1 procs for 1304 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.097628284 -381.940311869 -381.940311869 Force two-norm initial, final = 12.2827 9.56663e-11 Force max component initial, final = 8.86844 7.86886e-11 Final line search alpha, max atom move = 1 7.86886e-11 Iterations, force evaluations = 1304 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 90.40 Neigh | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.11 Comm | 0.023344 | 0.023344 | 0.023344 | 0.0 | 1.96 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.12 Other | | 0.08835 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15156 Ave neighs/atom = 130.655 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27795 -381.14496 -381.14496 2822.52 3340.8849 -426.68783 5553.3629 -381.14496 0 27800 -381.38364 -381.38364 -926.39521 -674.22458 -386.82048 -1718.1406 -381.38364 0 27900 -381.52381 -381.52381 -97.738089 -232.13851 -128.20223 67.126472 -381.52381 0 28000 -381.52738 -381.52738 33.323837 37.426235 -6.9678966 69.513172 -381.52738 0 28100 -381.55998 -381.55998 -713.348 -848.52327 -569.59166 -721.92907 -381.55998 0 28200 -381.56521 -381.56521 -4.170631 -12.874907 4.9349726 -4.5719582 -381.56521 0 28300 -381.56551 -381.56551 -0.88815322 -0.67474031 -1.5436296 -0.44608978 -381.56551 0 28400 -381.56551 -381.56551 -0.38157038 -0.21307382 -0.71616283 -0.2154745 -381.56551 0 28500 -381.56551 -381.56551 -0.1991092 -0.20842798 -0.20814433 -0.18075528 -381.56551 0 28600 -381.56551 -381.56551 3.557183e-05 2.6134736e-05 3.7249436e-05 4.3331318e-05 -381.56551 0 28700 -381.56551 -381.56551 -3.9947773e-08 -2.4319661e-08 2.6936027e-07 -3.6488392e-07 -381.56551 0 28797 -381.56551 -381.56551 1.4885797e-09 3.6010173e-09 -4.0141761e-09 4.8788979e-09 -381.56551 0 Loop time of 0.932216 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.144959161 -381.565505774 -381.565505774 Force two-norm initial, final = 8.50504 9.45209e-12 Force max component initial, final = 6.95634 6.10593e-12 Final line search alpha, max atom move = 1 6.10593e-12 Iterations, force evaluations = 1002 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82358 | 0.82358 | 0.82358 | 0.0 | 88.35 Neigh | 0.018859 | 0.018859 | 0.018859 | 0.0 | 2.02 Comm | 0.018871 | 0.018871 | 0.018871 | 0.0 | 2.02 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.12 Other | | 0.06963 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28797 -381.26999 -381.26999 1087.1915 640.41756 -343.21133 2964.3682 -381.26999 0 28800 -381.2895 -381.2895 2077.7685 3221.0024 -18.582568 3030.8857 -381.2895 0 28900 -381.39097 -381.39097 -3.7071881 17.37229 -42.60408 14.110226 -381.39097 0 29000 -381.39115 -381.39115 -0.03847889 -1.2884178 0.75726275 0.41571843 -381.39115 0 29100 -381.39115 -381.39115 0.03207641 -0.041586406 0.16025739 -0.022441759 -381.39115 0 29200 -381.39115 -381.39115 0.00065727665 0.00025166295 -0.0012164112 0.0029365782 -381.39115 0 29300 -381.39115 -381.39115 2.2131614e-06 2.4624388e-06 3.0198008e-06 1.1572446e-06 -381.39115 0 29375 -381.39115 -381.39115 -3.34151e-08 1.6891397e-09 -3.1398417e-08 -7.0536023e-08 -381.39115 0 Loop time of 0.515637 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.269989068 -381.391147838 -381.391147838 Force two-norm initial, final = 4.13414 1.03364e-10 Force max component initial, final = 3.76047 8.94857e-11 Final line search alpha, max atom move = 1 8.94857e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46539 | 0.46539 | 0.46539 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010292 | 0.010292 | 0.010292 | 0.0 | 2.00 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.14 Other | | 0.03912 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29375 -381.14936 -381.14936 962.34843 427.77337 -186.87145 2646.1434 -381.14936 0 29400 -381.22289 -381.22289 -207.15705 -81.70088 -278.8571 -260.91318 -381.22289 0 29500 -381.2367 -381.2367 -30.427905 -49.075365 -15.210261 -26.99809 -381.2367 0 29600 -381.23673 -381.23673 -0.10284022 -1.0621079 0.0057349108 0.74785236 -381.23673 0 29700 -381.23673 -381.23673 0.31601281 0.50226961 0.35572581 0.090042999 -381.23673 0 29800 -381.23673 -381.23673 0.00011672569 -0.00033333537 -0.0012344101 0.0019179226 -381.23673 0 29899 -381.23673 -381.23673 4.9499528e-08 1.2998282e-07 -7.6744144e-08 9.5259911e-08 -381.23673 0 Loop time of 0.478632 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.149356466 -381.236725746 -381.236725746 Force two-norm initial, final = 3.61642 3.49194e-10 Force max component initial, final = 3.36898 1.65994e-10 Final line search alpha, max atom move = 1 1.65994e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43175 | 0.43175 | 0.43175 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094845 | 0.0094845 | 0.0094845 | 0.0 | 1.98 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.14 Other | | 0.03665 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29899 -381.0644 -381.0644 897.19466 346.27616 74.467337 2270.8405 -381.0644 0 29900 -381.06692 -381.06692 -672.75197 -1045.2932 -852.61976 -120.3429 -381.06692 0 30000 -381.11358 -381.11358 -10.653411 -22.778342 -17.436521 8.2546315 -381.11358 0 30100 -381.11359 -381.11359 2.9263569 1.3951809 1.5465274 5.8373623 -381.11359 0 30200 -381.11359 -381.11359 -0.38778821 0.39284772 -0.015354369 -1.540858 -381.11359 0 30300 -381.11359 -381.11359 0.21531311 0.18432396 0.21401686 0.2475985 -381.11359 0 30343 -381.11359 -381.11359 -0.0013652008 -0.0013526008 -0.00025606212 -0.0024869394 -381.11359 0 Loop time of 0.40201 on 1 procs for 444 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.064404869 -381.113593267 -381.113593267 Force two-norm initial, final = 3.07529 6.49679e-06 Force max component initial, final = 2.90106 3.17832e-06 Final line search alpha, max atom move = 1 3.17832e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36378 | 0.36378 | 0.36378 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079656 | 0.0079656 | 0.0079656 | 0.0 | 1.98 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.12 Other | | 0.02972 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30343 -381.0188 -381.0188 542.92377 216.23184 122.74482 1289.7947 -381.0188 0 30400 -381.03791 -381.03791 -23.055636 -20.394085 -57.466226 8.6934009 -381.03791 0 30500 -381.03808 -381.03808 -4.520242 -11.320094 4.8559473 -7.0965794 -381.03808 0 30600 -381.03809 -381.03809 -0.048610582 -0.0079297568 -0.0038089631 -0.13409303 -381.03809 0 30700 -381.03809 -381.03809 -0.03506162 -0.063055273 -0.020405694 -0.021723893 -381.03809 0 30781 -381.03809 -381.03809 0.0003220838 0.0002689592 0.00011342101 0.00058387118 -381.03809 0 Loop time of 0.406543 on 1 procs for 438 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.01880096 -381.038086126 -381.038086126 Force two-norm initial, final = 1.78869 8.38344e-07 Force max component initial, final = 1.65229 7.48236e-07 Final line search alpha, max atom move = 1 7.48236e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36842 | 0.36842 | 0.36842 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078466 | 0.0078466 | 0.0078466 | 0.0 | 1.93 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.0297 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30781 -380.96457 -380.96457 392.31924 323.69287 15.636235 837.6286 -380.96457 0 30800 -380.97176 -380.97176 35.393912 112.21649 14.838305 -20.873061 -380.97176 0 30900 -380.97234 -380.97234 1.584101 -1.4191624 3.347099 2.8243664 -380.97234 0 31000 -380.97234 -380.97234 -0.41018096 -1.179272 0.47812035 -0.52939128 -380.97234 0 31100 -380.97234 -380.97234 -0.21364904 0.065098989 -0.38131657 -0.32472955 -380.97234 0 31176 -380.97234 -380.97234 -0.026989627 -0.03507823 -0.016246323 -0.029644328 -380.97234 0 Loop time of 0.353733 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.964571309 -380.972341114 -380.972341114 Force two-norm initial, final = 1.21272 6.41702e-05 Force max component initial, final = 1.07468 4.50343e-05 Final line search alpha, max atom move = 1 4.50343e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31797 | 0.31797 | 0.31797 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071719 | 0.0071719 | 0.0071719 | 0.0 | 2.03 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.21 Other | | 0.02776 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31176 -380.89921 -380.89921 357.71722 293.67895 199.77982 579.69289 -380.89921 0 31200 -380.90289 -380.90289 67.257808 55.911708 -36.973132 182.83485 -380.90289 0 31300 -380.90391 -380.90391 -0.022749573 -0.4577125 3.03681 -2.6473462 -380.90391 0 31400 -380.90395 -380.90395 0.78737341 1.6243745 1.7028548 -0.9651091 -380.90395 0 31500 -380.90395 -380.90395 0.22805085 0.36165631 0.22357173 0.098924503 -380.90395 0 31600 -380.90395 -380.90395 2.367514e-05 -0.00010217451 5.8033964e-05 0.00011516597 -380.90395 0 31700 -380.90395 -380.90395 3.9761039e-07 -1.2190134e-06 -7.122225e-07 3.1240671e-06 -380.90395 0 31764 -380.90395 -380.90395 -7.7391527e-08 -9.466004e-08 -8.285875e-08 -5.465579e-08 -380.90395 0 Loop time of 0.518901 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.899214636 -380.903952371 -380.903952371 Force two-norm initial, final = 0.890822 1.95486e-10 Force max component initial, final = 0.744459 1.21662e-10 Final line search alpha, max atom move = 1 1.21662e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46165 | 0.46165 | 0.46165 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014733 | 0.014733 | 0.014733 | 0.0 | 2.84 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.04179 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31764 -380.84541 -380.84541 460.07529 624.09458 312.70886 443.42243 -380.84541 0 31800 -380.84792 -380.84792 35.794953 37.697961 77.107172 -7.4202747 -380.84792 0 31900 -380.84848 -380.84848 -17.022692 -30.697869 4.4268569 -24.797065 -380.84848 0 32000 -380.84849 -380.84849 0.16298362 -1.5152148 2.2273626 -0.22319694 -380.84849 0 32100 -380.84849 -380.84849 0.032470479 0.27232717 -0.31151055 0.13659483 -380.84849 0 32200 -380.84849 -380.84849 -8.1138489e-05 1.9329131e-05 -0.00015966296 -0.00010308163 -380.84849 0 32300 -380.84849 -380.84849 1.9971284e-09 -3.2218141e-09 1.0385278e-08 -1.1720787e-09 -380.84849 0 32400 -380.84849 -380.84849 -1.2031513e-09 4.6238899e-10 5.014723e-09 -9.086566e-09 -380.84849 0 32410 -380.84849 -380.84849 -7.9439238e-10 1.676001e-10 1.4882815e-09 -4.0390587e-09 -380.84849 0 Loop time of 0.560106 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.845409778 -380.848491313 -380.848491313 Force two-norm initial, final = 1.0679 6.53002e-12 Force max component initial, final = 0.802162 5.19268e-12 Final line search alpha, max atom move = 1 5.19268e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50436 | 0.50436 | 0.50436 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011386 | 0.011386 | 0.011386 | 0.0 | 2.03 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.13 Other | | 0.0435 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32410 -380.82849 -380.82849 289.82196 501.76703 331.95438 35.74445 -380.82849 0 32500 -380.83209 -380.83209 -2.6827427 -3.9001661 11.546796 -15.694859 -380.83209 0 32600 -380.83213 -380.83213 -0.20189847 -2.0649645 1.5018244 -0.042555303 -380.83213 0 32700 -380.83213 -380.83213 -0.44999853 -0.79512053 -0.58547805 0.030603007 -380.83213 0 32800 -380.83213 -380.83213 -0.0025910205 0.0061348267 0.023218817 -0.037126705 -380.83213 0 32900 -380.83213 -380.83213 -0.00019050171 0.00071440999 -0.0010338862 -0.00025202892 -380.83213 0 33000 -380.83213 -380.83213 -1.2799332e-05 -7.7932977e-06 -1.6586862e-05 -1.4017835e-05 -380.83213 0 33100 -380.83213 -380.83213 -1.6310238e-08 6.8154004e-08 -9.3336717e-08 -2.3748002e-08 -380.83213 0 33120 -380.83213 -380.83213 1.3437981e-08 2.0039892e-08 4.9436571e-09 1.5330393e-08 -380.83213 0 Loop time of 0.632214 on 1 procs for 710 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.82848929 -380.832132952 -380.832132952 Force two-norm initial, final = 0.811608 3.39114e-11 Force max component initial, final = 0.645487 2.57808e-11 Final line search alpha, max atom move = 1 2.57808e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56667 | 0.56667 | 0.56667 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 2.05 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.12 Other | | 0.05173 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33120 -380.81618 -380.81618 -115.59999 92.984376 233.45534 -673.23967 -380.81618 0 33200 -380.83753 -380.83753 72.683439 265.14752 57.444311 -104.54152 -380.83753 0 33300 -380.85358 -380.85358 -8.3831193 0.067635288 -42.004841 16.787848 -380.85358 0 33400 -380.85514 -380.85514 34.486078 80.914767 19.12662 3.4168473 -380.85514 0 33500 -380.85666 -380.85666 -0.18671998 9.8043497 -19.770656 9.4061459 -380.85666 0 33600 -380.85893 -380.85893 -15.85144 -35.912014 -1.3718058 -10.270499 -380.85893 0 33700 -380.8591 -380.8591 0.61577132 0.46481732 0.17936077 1.2031359 -380.8591 0 33800 -380.8591 -380.8591 0.22793799 0.22861906 0.22511922 0.2300757 -380.8591 0 33900 -380.8591 -380.8591 -0.00025431454 0.035742707 -0.0062675941 -0.030238056 -380.8591 0 34000 -380.8591 -380.8591 0.014874675 0.011290059 0.016058316 0.017275651 -380.8591 0 34100 -380.8591 -380.8591 0.00069423331 0.00036305208 0.00051179699 0.0012078508 -380.8591 0 34119 -380.8591 -380.8591 -3.5516126e-05 0.0028941235 0.0016725897 -0.0046732616 -380.8591 0 Loop time of 0.953914 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.816179644 -380.85910375 -380.85910375 Force two-norm initial, final = 1.01136 7.81936e-06 Force max component initial, final = 0.866245 6.01754e-06 Final line search alpha, max atom move = 1 6.01754e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82138 | 0.82138 | 0.82138 | 0.0 | 86.11 Neigh | 0.035098 | 0.035098 | 0.035098 | 0.0 | 3.68 Comm | 0.026865 | 0.026865 | 0.026865 | 0.0 | 2.82 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.12 Other | | 0.06927 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 86 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34119 -381.07552 -381.07552 -1016.9024 -390.36963 -133.53489 -2526.8026 -381.07552 0 34200 -381.17461 -381.17461 -135.42056 -161.5213 -86.614724 -158.12567 -381.17461 0 34300 -381.17539 -381.17539 1.3508371 1.4013307 1.3703119 1.2808687 -381.17539 0 34400 -381.17539 -381.17539 1.1280636 3.2932088 -0.11847123 0.20945306 -381.17539 0 34500 -381.17539 -381.17539 -0.59903191 -1.8267001 0.074407232 -0.044802856 -381.17539 0 34600 -381.17539 -381.17539 0.011073579 0.0058996083 0.017782439 0.0095386914 -381.17539 0 34672 -381.17539 -381.17539 0.00010015896 -0.00060874361 0.00044978926 0.00045943123 -381.17539 0 Loop time of 0.473965 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.075519506 -381.175393775 -381.175393775 Force two-norm initial, final = 3.39387 1.25429e-06 Force max component initial, final = 3.2268 7.73847e-07 Final line search alpha, max atom move = 1 7.73847e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42782 | 0.42782 | 0.42782 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096889 | 0.0096889 | 0.0096889 | 0.0 | 2.04 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.13 Other | | 0.03572 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34672 -381.4884 -381.4884 -841.82504 -307.43374 57.093623 -2275.135 -381.4884 0 34700 -381.55728 -381.55728 -76.011065 213.87085 53.974931 -495.87897 -381.55728 0 34800 -381.5593 -381.5593 -0.40740372 -3.3334166 3.8181068 -1.7069014 -381.5593 0 34900 -381.5593 -381.5593 -0.0043108855 -0.033415378 0.0031140738 0.017368647 -381.5593 0 35000 -381.5593 -381.5593 -0.00012911714 -6.052287e-05 -0.00022422273 -0.00010260582 -381.5593 0 35086 -381.5593 -381.5593 -1.4787472e-07 -2.3188715e-07 -1.2559741e-06 1.0442371e-06 -381.5593 0 Loop time of 0.374365 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.488396111 -381.559302649 -381.559302649 Force two-norm initial, final = 3.08441 2.10422e-09 Force max component initial, final = 2.89332 1.5931e-09 Final line search alpha, max atom move = 1 1.5931e-09 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33766 | 0.33766 | 0.33766 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074005 | 0.0074005 | 0.0074005 | 0.0 | 1.98 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.12 Other | | 0.02877 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35086 -381.84697 -381.84697 -876.16948 -771.717 217.42996 -2074.2214 -381.84697 0 35100 -381.92677 -381.92677 730.02788 997.15478 145.84001 1047.0888 -381.92677 0 35200 -381.93646 -381.93646 -10.365619 -3.0183921 -23.333492 -4.7449741 -381.93646 0 35300 -381.93647 -381.93647 0.71151011 -1.8604226 -0.63886071 4.6338136 -381.93647 0 35400 -381.93647 -381.93647 0.58601792 0.59832552 0.71695057 0.44277767 -381.93647 0 35500 -381.93647 -381.93647 -0.00016214778 0.0095722333 -0.0082637005 -0.0017949761 -381.93647 0 35577 -381.93647 -381.93647 -0.00056941816 -0.00043634224 -0.00077024504 -0.00050166721 -381.93647 0 Loop time of 0.43523 on 1 procs for 491 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.84697021 -381.936471136 -381.936471136 Force two-norm initial, final = 3.00577 1.28831e-06 Force max component initial, final = 2.63091 9.73771e-07 Final line search alpha, max atom move = 1 9.73771e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39327 | 0.39327 | 0.39327 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086806 | 0.0086806 | 0.0086806 | 0.0 | 1.99 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.12 Other | | 0.03267 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35577 -382.22367 -382.22367 -1486.5388 -1987.571 -75.891685 -2396.1537 -382.22367 0 35600 -382.36124 -382.36124 -14.773411 323.65859 -149.21482 -218.764 -382.36124 0 35700 -382.39748 -382.39748 -14.557623 -5.5545354 -12.225932 -25.892402 -382.39748 0 35800 -382.39842 -382.39842 -2.5220286 -2.5391478 -3.4886293 -1.5383087 -382.39842 0 35900 -382.39846 -382.39846 -1.477498 0.33360569 -1.9815389 -2.7845609 -382.39846 0 36000 -382.39846 -382.39846 0.006093156 0.010625828 0.012913267 -0.0052596277 -382.39846 0 36100 -382.39846 -382.39846 2.1347847e-07 4.8095753e-07 1.0566804e-06 -8.972025e-07 -382.39846 0 36200 -382.39846 -382.39846 2.114225e-08 -4.4289793e-08 1.1207933e-07 -4.3627884e-09 -382.39846 0 36300 -382.39846 -382.39846 1.9921974e-09 2.3485849e-09 5.8286807e-09 -2.2006735e-09 -382.39846 0 36327 -382.39846 -382.39846 6.8529135e-10 2.6042129e-09 -2.5483481e-09 2.0000093e-09 -382.39846 0 Loop time of 0.709729 on 1 procs for 750 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.223674542 -382.398457759 -382.398457759 Force two-norm initial, final = 4.08809 5.82368e-12 Force max component initial, final = 3.03026 3.26948e-12 Final line search alpha, max atom move = 1 3.26948e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63195 | 0.63195 | 0.63195 | 0.0 | 89.04 Neigh | 0.011544 | 0.011544 | 0.011544 | 0.0 | 1.63 Comm | 0.014012 | 0.014012 | 0.014012 | 0.0 | 1.97 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.11 Other | | 0.0513 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36327 -382.75359 -382.75359 -983.12954 -1537.829 476.69857 -1888.2582 -382.75359 0 36400 -383.1899 -383.1899 165.84568 177.07483 111.00686 209.45534 -383.1899 0 36500 -383.26183 -383.26183 26.495723 14.817609 22.709532 41.960027 -383.26183 0 36600 -383.262 -383.262 -37.537964 -49.924057 -22.337752 -40.352083 -383.262 0 36700 -383.26201 -383.26201 0.0029604515 -0.074536502 0.044867593 0.038550264 -383.26201 0 36793 -383.26201 -383.26201 1.5679497e-08 -1.8642187e-07 -1.0587676e-07 3.3933712e-07 -383.26201 0 Loop time of 0.439538 on 1 procs for 466 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.753594349 -383.262006328 -383.262006328 Force two-norm initial, final = 3.27534 5.61707e-10 Force max component initial, final = 2.37048 4.27654e-10 Final line search alpha, max atom move = 1 4.27654e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39687 | 0.39687 | 0.39687 | 0.0 | 90.29 Neigh | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.10 Comm | 0.0086434 | 0.0086434 | 0.0086434 | 0.0 | 1.97 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.03299 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36793 -383.88266 -383.88266 -2078.2862 -3188.7955 -62.290436 -2983.7726 -383.88266 0 36800 -384.09269 -384.09269 189.08994 133.33642 411.38535 22.548037 -384.09269 0 36900 -384.30003 -384.30003 -19.839809 -32.250871 5.5967125 -32.865268 -384.30003 0 37000 -384.30583 -384.30583 -0.64240506 -7.95881 -3.5052883 9.5368831 -384.30583 0 37100 -384.30588 -384.30588 3.3088229 4.03447 2.3374942 3.5545044 -384.30588 0 37200 -384.30588 -384.30588 -0.16793034 -0.12779273 -0.046086378 -0.32991192 -384.30588 0 37300 -384.30588 -384.30588 -0.13918893 0.057615717 -0.3157144 -0.15946809 -384.30588 0 37400 -384.30588 -384.30588 -0.0070090583 -0.019194583 -0.0043476184 0.0025150265 -384.30588 0 37500 -384.30588 -384.30588 -0.0033959364 0.037681759 -0.013945163 -0.033924405 -384.30588 0 37526 -384.30588 -384.30588 -0.00011900819 -8.1964863e-05 -0.00024023668 -3.4823028e-05 -384.30588 0 Loop time of 0.696318 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.882661951 -384.305881509 -384.305881509 Force two-norm initial, final = 5.60089 1.12695e-06 Force max component initial, final = 3.95132 3.07264e-07 Final line search alpha, max atom move = 1 3.07264e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60894 | 0.60894 | 0.60894 | 0.0 | 87.45 Neigh | 0.021841 | 0.021841 | 0.021841 | 0.0 | 3.14 Comm | 0.014428 | 0.014428 | 0.014428 | 0.0 | 2.07 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.0501 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15264 ave 15264 max 15264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15264 Ave neighs/atom = 131.586 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37526 -385.12923 -385.12923 -1276.7901 -3200.275 559.05179 -1189.1471 -385.12923 0 37600 -385.33999 -385.33999 55.826489 57.305749 29.712218 80.461499 -385.33999 0 37700 -385.34227 -385.34227 7.5625263 2.0133319 26.219061 -5.5448139 -385.34227 0 37800 -385.34229 -385.34229 -0.99158027 -1.1542072 -1.8766806 0.056146963 -385.34229 0 37887 -385.34229 -385.34229 -0.12624385 -0.13942975 -0.11730067 -0.12200112 -385.34229 0 Loop time of 0.33624 on 1 procs for 361 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.129229417 -385.342289349 -385.342289349 Force two-norm initial, final = 4.40352 0.00026914 Force max component initial, final = 3.92817 0.000170706 Final line search alpha, max atom move = 1 0.000170706 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29982 | 0.29982 | 0.29982 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064697 | 0.0064697 | 0.0064697 | 0.0 | 1.92 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.13 Other | | 0.02947 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37887 -385.87332 -385.87332 -868.58337 -2159.0221 221.76837 -668.49641 -385.87332 0 37900 -385.93555 -385.93555 179.86792 83.13886 356.48912 99.975781 -385.93555 0 38000 -385.9509 -385.9509 -1.3018632 -118.58691 75.234964 39.446356 -385.9509 0 38100 -385.95137 -385.95137 -2.9471202 -7.245932 -2.6883157 1.0928869 -385.95137 0 38200 -385.95137 -385.95137 -0.091958962 0.069061889 -0.37918505 0.03424627 -385.95137 0 38298 -385.95137 -385.95137 0.012255644 0.057930879 -0.0062702279 -0.014893718 -385.95137 0 Loop time of 0.382585 on 1 procs for 411 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.873324517 -385.9513688 -385.9513688 Force two-norm initial, final = 2.88991 7.36986e-05 Force max component initial, final = 2.63816 7.07466e-05 Final line search alpha, max atom move = 1 7.07466e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34714 | 0.34714 | 0.34714 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072792 | 0.0072792 | 0.0072792 | 0.0 | 1.90 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.02764 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38298 -386.2638 -386.2638 -1882.1821 -2911.9582 -1070.5461 -1664.0421 -386.2638 0 38300 -386.269 -386.269 -193.5568 401.84088 -783.69401 -198.81726 -386.269 0 38400 -386.35905 -386.35905 41.474046 10.086293 52.911536 61.424309 -386.35905 0 38500 -386.35938 -386.35938 0.20905799 0.59670617 0.036339632 -0.0058718319 -386.35938 0 38600 -386.35938 -386.35938 0.026970106 0.033160638 0.03997379 0.0077758894 -386.35938 0 38700 -386.35938 -386.35938 0.00014396232 6.2178901e-05 0.00016978126 0.0001999268 -386.35938 0 38800 -386.35938 -386.35938 6.4740706e-09 5.4576163e-09 9.1940054e-09 4.7705901e-09 -386.35938 0 38868 -386.35938 -386.35938 -1.2239352e-08 -2.1549778e-08 -3.839876e-09 -1.1328403e-08 -386.35938 0 Loop time of 0.523914 on 1 procs for 570 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.263795321 -386.359378859 -386.359378859 Force two-norm initial, final = 4.39109 3.0093e-11 Force max component initial, final = 3.54978 2.62294e-11 Final line search alpha, max atom move = 1 2.62294e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47541 | 0.47541 | 0.47541 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010125 | 0.010125 | 0.010125 | 0.0 | 1.93 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.11 Other | | 0.03767 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15344 ave 15344 max 15344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15344 Ave neighs/atom = 132.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38868 -386.64086 -386.64086 -2255.973 -2953.6634 -1820.4206 -1993.8349 -386.64086 0 38900 -386.76412 -386.76412 -8.151468 195.42544 -76.386321 -143.49353 -386.76412 0 39000 -386.77086 -386.77086 -10.935046 -8.4365473 -18.377403 -5.9911863 -386.77086 0 39100 -386.77113 -386.77113 0.34715857 -1.3883 -1.7275163 4.157292 -386.77113 0 39200 -386.77113 -386.77113 -0.017747406 -0.00038055738 -0.054457555 0.0015958948 -386.77113 0 39300 -386.77113 -386.77113 -8.4661574e-06 -8.6204529e-06 -7.5221898e-06 -9.2558296e-06 -386.77113 0 39394 -386.77113 -386.77113 -1.1513156e-08 -1.7676335e-08 -1.9546217e-08 2.6830829e-09 -386.77113 0 Loop time of 0.489165 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.640862412 -386.771128709 -386.771128709 Force two-norm initial, final = 4.99072 3.25459e-11 Force max component initial, final = 3.5878 2.36354e-11 Final line search alpha, max atom move = 1 2.36354e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44459 | 0.44459 | 0.44459 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091398 | 0.0091398 | 0.0091398 | 0.0 | 1.87 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.12 Other | | 0.03477 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 15392 ave 15392 max 15392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15392 Ave neighs/atom = 132.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39394 -386.70041 -386.70041 286.58441 177.42683 213.90141 468.425 -386.70041 0 39400 -386.7019 -386.7019 -152.86456 -242.77466 -141.57737 -74.241665 -386.7019 0 39500 -386.70264 -386.70264 4.1564131 -0.23816526 4.7149675 7.9924369 -386.70264 0 39600 -386.70264 -386.70264 -0.074464761 -0.10231144 -0.074271107 -0.046811736 -386.70264 0 39700 -386.70264 -386.70264 0.00041446452 0.00022229709 0.0011576468 -0.00013655036 -386.70264 0 39800 -386.70264 -386.70264 -4.8447056e-07 3.6348355e-06 -2.4897678e-06 -2.5984794e-06 -386.70264 0 39900 -386.70264 -386.70264 2.4077054e-10 3.0201434e-09 -1.5085071e-09 -7.8932467e-10 -386.70264 0 39930 -386.70264 -386.70264 2.5009494e-09 5.4921473e-09 -1.2154619e-09 3.2261629e-09 -386.70264 0 Loop time of 0.495672 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.700412748 -386.702643686 -386.702643686 Force two-norm initial, final = 0.67361 8.25257e-12 Force max component initial, final = 0.566888 6.65009e-12 Final line search alpha, max atom move = 1 6.65009e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44925 | 0.44925 | 0.44925 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095668 | 0.0095668 | 0.0095668 | 0.0 | 1.93 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.12 Other | | 0.03617 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15444 ave 15444 max 15444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15444 Ave neighs/atom = 133.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39930 -386.98357 -386.98357 -2663.4043 -2523.316 -2065.7901 -3401.107 -386.98357 0 40000 -387.21278 -387.21278 163.82614 78.594017 522.47591 -109.59149 -387.21278 0 40100 -387.21593 -387.21593 9.9432652 10.559814 6.7221598 12.547822 -387.21593 0 40200 -387.21608 -387.21608 1.5562175 3.0834882 0.65106558 0.93409881 -387.21608 0 40300 -387.21608 -387.21608 -0.0063377943 0.29740169 -0.10793264 -0.20848244 -387.21608 0 40400 -387.21608 -387.21608 -7.9342164e-06 -1.3824698e-06 -2.7696817e-05 5.2766378e-06 -387.21608 0 40500 -387.21608 -387.21608 2.1162288e-08 2.6698776e-08 4.1344149e-09 3.2653673e-08 -387.21608 0 40600 -387.21608 -387.21608 2.273796e-09 1.3662901e-09 3.0005088e-09 2.454589e-09 -387.21608 0 40646 -387.21608 -387.21608 -2.0917285e-09 -2.1126359e-09 -2.0245181e-09 -2.1380315e-09 -387.21608 0 Loop time of 0.662102 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.983572296 -387.216078519 -387.216078519 Force two-norm initial, final = 5.82856 4.72794e-12 Force max component initial, final = 4.11791 2.58879e-12 Final line search alpha, max atom move = 1 2.58879e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60049 | 0.60049 | 0.60049 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012598 | 0.012598 | 0.012598 | 0.0 | 1.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.11 Other | | 0.04815 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40646 -387.69131 -387.69131 -2982.0967 -2611.7611 -2469.011 -3865.518 -387.69131 0 40700 -388.05174 -388.05174 229.59667 -116.90535 442.13375 363.5616 -388.05174 0 40800 -388.07753 -388.07753 -30.37709 84.92149 -89.492355 -86.560406 -388.07753 0 40900 -388.07775 -388.07775 -0.1852564 -1.2700566 0.31784974 0.39643766 -388.07775 0 41000 -388.07775 -388.07775 -0.99040364 0.05932401 -0.65792368 -2.3726112 -388.07775 0 41100 -388.07775 -388.07775 -0.0049237102 -0.0084134533 -0.0019284124 -0.0044292649 -388.07775 0 41101 -388.07775 -388.07775 0.0008840801 -0.00022776472 0.0023492795 0.00053072549 -388.07775 0 Loop time of 0.436712 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.691305099 -388.077752703 -388.077752703 Force two-norm initial, final = 6.49881 3.94196e-06 Force max component initial, final = 4.65143 2.80243e-06 Final line search alpha, max atom move = 1 2.80243e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39219 | 0.39219 | 0.39219 | 0.0 | 89.81 Neigh | 0.0042264 | 0.0042264 | 0.0042264 | 0.0 | 0.97 Comm | 0.0083349 | 0.0083349 | 0.0083349 | 0.0 | 1.91 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.13 Other | | 0.0313 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41101 -388.70871 -388.70871 -2549.6242 -1561.0464 -2726.4324 -3361.3939 -388.70871 0 41200 -389.0377 -389.0377 6.5579439 8.7311353 8.5925633 2.3501329 -389.0377 0 41300 -389.03775 -389.03775 0.2216845 0.41277964 0.25446441 -0.0021905566 -389.03775 0 41400 -389.03775 -389.03775 -0.051074365 -0.11651637 0.065355428 -0.10206216 -389.03775 0 41500 -389.03775 -389.03775 -0.00092925824 -0.00040353114 -0.0020266827 -0.00035756091 -389.03775 0 41600 -389.03775 -389.03775 4.1640076e-08 5.7986915e-08 1.7667682e-08 4.9265633e-08 -389.03775 0 41603 -389.03775 -389.03775 -1.3342278e-08 -1.6003747e-08 -9.7571923e-09 -1.4265894e-08 -389.03775 0 Loop time of 0.471846 on 1 procs for 502 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70871339 -389.037749488 -389.037749488 Force two-norm initial, final = 5.6812 3.50922e-11 Force max component initial, final = 4.0147 1.90201e-11 Final line search alpha, max atom move = 1 1.90201e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42834 | 0.42834 | 0.42834 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091114 | 0.0091114 | 0.0091114 | 0.0 | 1.93 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.13 Other | | 0.0337 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41603 -389.04091 -389.04091 392.12832 723.4592 155.07918 297.84657 -389.04091 0 41700 -389.12946 -389.12946 0.27268926 6.0081701 -8.1934129 3.0033106 -389.12946 0 41800 -389.12949 -389.12949 9.7966045e-05 0.00027877018 0.00013063618 -0.00011550823 -389.12949 0 41900 -389.12949 -389.12949 5.4423947e-08 9.2533133e-08 5.9285964e-08 1.1452745e-08 -389.12949 0 41992 -389.12949 -389.12949 -5.1628818e-09 -2.5666083e-09 -4.3822932e-09 -8.5397439e-09 -389.12949 0 Loop time of 0.355509 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040909684 -389.129490166 -389.129490166 Force two-norm initial, final = 1.36215 1.19246e-11 Force max component initial, final = 0.860579 1.01595e-11 Final line search alpha, max atom move = 1 1.01595e-11 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32261 | 0.32261 | 0.32261 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067699 | 0.0067699 | 0.0067699 | 0.0 | 1.90 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.12 Other | | 0.02566 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41992 -387.96781 -387.96781 2827.7287 1948.9137 3477.9358 3056.3365 -387.96781 0 42000 -388.13175 -388.13175 333.4942 353.60823 303.65352 343.22085 -388.13175 0 42100 -388.1498 -388.1498 6.6958322 -5.844191 21.751116 4.1805716 -388.1498 0 42200 -388.14982 -388.14982 0.68671759 0.34410977 0.94081657 0.77522643 -388.14982 0 42300 -388.14982 -388.14982 -0.15771563 -0.19093501 -0.01872775 -0.26348414 -388.14982 0 42400 -388.14982 -388.14982 -1.0382114e-06 -2.461865e-05 -3.9663034e-05 6.1167049e-05 -388.14982 0 42469 -388.14982 -388.14982 5.4260607e-10 2.5135368e-10 -6.5613528e-11 1.4420781e-09 -388.14982 0 Loop time of 0.44465 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.967807279 -388.149816304 -388.149816304 Force two-norm initial, final = 6.12612 2.66108e-12 Force max component initial, final = 4.13726 1.71614e-12 Final line search alpha, max atom move = 1 1.71614e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4033 | 0.4033 | 0.4033 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085444 | 0.0085444 | 0.0085444 | 0.0 | 1.92 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.11 Other | | 0.03221 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42469 -386.13239 -386.13239 6293.7693 6285.3904 6634.3359 5961.5816 -386.13239 0 42500 -386.58606 -386.58606 92.607057 135.85046 81.100284 60.870422 -386.58606 0 42600 -386.59407 -386.59407 -5.1687048 -6.2514185 -7.719827 -1.5348689 -386.59407 0 42700 -386.59414 -386.59414 1.043015 1.5929984 1.651486 -0.11543934 -386.59414 0 42800 -386.59414 -386.59414 -0.50247144 -0.55328134 -0.71039335 -0.24373963 -386.59414 0 42900 -386.59414 -386.59414 0.0023392146 0.0053033495 0.0017330237 -1.8729557e-05 -386.59414 0 43000 -386.59414 -386.59414 3.862664e-07 1.4893881e-07 5.716113e-07 4.3824909e-07 -386.59414 0 43050 -386.59414 -386.59414 1.1119946e-08 2.1120565e-08 4.9805361e-09 7.2587366e-09 -386.59414 0 Loop time of 0.549895 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.132386899 -386.594137387 -386.594137387 Force two-norm initial, final = 13.1985 2.76485e-11 Force max component initial, final = 7.91273 2.53484e-11 Final line search alpha, max atom move = 1 2.53484e-11 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49142 | 0.49142 | 0.49142 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010048 | 0.010048 | 0.010048 | 0.0 | 1.83 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.12 Other | | 0.04767 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15756 ave 15756 max 15756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15756 Ave neighs/atom = 135.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43050 -384.5256 -384.5256 7766.4996 6174.2563 7918.0351 9207.2075 -384.5256 0 43100 -385.22521 -385.22521 -874.48794 -2586.8883 -554.88596 518.31039 -385.22521 0 43200 -385.28307 -385.28307 -1.3205936 -52.159523 -11.167121 59.364864 -385.28307 0 43300 -385.28467 -385.28467 -1.2206499 -0.66445091 -2.3374006 -0.66009831 -385.28467 0 43400 -385.28467 -385.28467 -0.0049639204 0.0084911895 -0.012235155 -0.011147796 -385.28467 0 43500 -385.28467 -385.28467 7.4995152e-08 5.5147338e-08 4.2306493e-08 1.2753162e-07 -385.28467 0 43556 -385.28467 -385.28467 1.6788422e-08 1.1465826e-08 3.8955059e-08 -5.5618442e-11 -385.28467 0 Loop time of 0.469118 on 1 procs for 506 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.525601942 -385.28466705 -385.28466705 Force two-norm initial, final = 16.5824 5.65921e-11 Force max component initial, final = 11.0575 4.73803e-11 Final line search alpha, max atom move = 1 4.73803e-11 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42589 | 0.42589 | 0.42589 | 0.0 | 90.78 Neigh | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.09 Comm | 0.008832 | 0.008832 | 0.008832 | 0.0 | 1.88 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.11 Other | | 0.03337 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43556 -383.83963 -383.83963 6294.4363 5213.6857 5786.222 7883.4012 -383.83963 0 43600 -384.28646 -384.28646 101.67715 102.96904 103.50813 98.554271 -384.28646 0 43700 -384.32007 -384.32007 -12.071211 -40.799475 3.2220797 1.3637634 -384.32007 0 43800 -384.32017 -384.32017 -10.146771 2.7020246 -9.9683968 -23.173942 -384.32017 0 43900 -384.32018 -384.32018 -0.1948125 -0.14856661 -0.12365133 -0.31221955 -384.32018 0 44000 -384.32018 -384.32018 -0.0078739306 -0.011113675 -0.0062541308 -0.0062539854 -384.32018 0 44079 -384.32018 -384.32018 1.6830929e-05 -5.8999361e-05 1.076724e-05 9.8724909e-05 -384.32018 0 Loop time of 0.503083 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.839631612 -384.320179046 -384.320179046 Force two-norm initial, final = 13.6545 1.73775e-07 Force max component initial, final = 9.56772 1.19732e-07 Final line search alpha, max atom move = 1 1.19732e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44061 | 0.44061 | 0.44061 | 0.0 | 87.58 Neigh | 0.016775 | 0.016775 | 0.016775 | 0.0 | 3.33 Comm | 0.010159 | 0.010159 | 0.010159 | 0.0 | 2.02 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.11 Other | | 0.03487 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15280 ave 15280 max 15280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15280 Ave neighs/atom = 131.724 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44079 -383.29582 -383.29582 4311.1423 3850.9297 3191.4997 5890.9975 -383.29582 0 44100 -383.50236 -383.50236 52.254452 640.29188 -58.162615 -425.36591 -383.50236 0 44200 -383.88468 -383.88468 148.2681 152.66211 143.28801 148.85416 -383.88468 0 44300 -383.88603 -383.88603 52.278821 51.983025 68.392092 36.461346 -383.88603 0 44400 -383.88616 -383.88616 5.2058419 6.2844439 8.4400358 0.89304586 -383.88616 0 44500 -383.88616 -383.88616 0.070368976 0.21071691 0.043824254 -0.043434233 -383.88616 0 44586 -383.88616 -383.88616 0.0092424985 0.013287833 0.0085737134 0.0058659494 -383.88616 0 Loop time of 0.464354 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.295824654 -383.886164704 -383.886164704 Force two-norm initial, final = 9.62759 3.70195e-05 Force max component initial, final = 7.21669 1.64688e-05 Final line search alpha, max atom move = 1 1.64688e-05 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4199 | 0.4199 | 0.4199 | 0.0 | 90.43 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.06 Comm | 0.0090916 | 0.0090916 | 0.0090916 | 0.0 | 1.96 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.03442 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44586 -383.29584 -383.29584 2581.5301 1464.2524 1607.5318 4672.806 -383.29584 0 44600 -383.39684 -383.39684 1247.5476 1431.4609 -57.015035 2368.1968 -383.39684 0 44700 -383.45161 -383.45161 -52.880383 102.04455 -181.12865 -79.557054 -383.45161 0 44800 -383.45263 -383.45263 -14.671289 -22.800234 -21.884662 0.67102856 -383.45263 0 44900 -383.45265 -383.45265 -0.13429525 -0.21362179 -0.11055521 -0.07870876 -383.45265 0 44944 -383.45265 -383.45265 -0.013824834 -0.0079019077 -0.012505502 -0.021067092 -383.45265 0 Loop time of 0.324602 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.295836631 -383.452651355 -383.452651355 Force two-norm initial, final = 6.49334 7.03994e-05 Force max component initial, final = 5.79827 2.61067e-05 Final line search alpha, max atom move = 1 2.61067e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29156 | 0.29156 | 0.29156 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063534 | 0.0063534 | 0.0063534 | 0.0 | 1.96 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.12 Other | | 0.02623 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 15036 ave 15036 max 15036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15036 Ave neighs/atom = 129.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44944 -382.73852 -382.73852 3098.1628 3076.1512 1429.7423 4788.595 -382.73852 0 45000 -382.94177 -382.94177 -336.57329 -471.5077 -1080.565 542.35284 -382.94177 0 45100 -382.9573 -382.9573 -323.64168 -562.0525 -396.01903 -12.853528 -382.9573 0 45200 -382.95857 -382.95857 -5.7615011 -2.9074171 -17.297627 2.9205412 -382.95857 0 45300 -382.95869 -382.95869 -0.44110504 -1.0320596 3.8008831 -4.0921387 -382.95869 0 45400 -382.95869 -382.95869 0.06139779 -0.016727298 0.082910304 0.11801037 -382.95869 0 45500 -382.95869 -382.95869 -0.00018684664 0.00073214402 -0.00042561439 -0.00086706954 -382.95869 0 45527 -382.95869 -382.95869 1.858577e-05 0.00014053166 -0.00025577192 0.00017099758 -382.95869 0 Loop time of 0.560812 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.738518245 -382.958689982 -382.958689982 Force two-norm initial, final = 7.38315 5.15737e-07 Force max component initial, final = 5.96932 3.21187e-07 Final line search alpha, max atom move = 1 3.21187e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47303 | 0.47303 | 0.47303 | 0.0 | 84.35 Neigh | 0.031599 | 0.031599 | 0.031599 | 0.0 | 5.63 Comm | 0.012474 | 0.012474 | 0.012474 | 0.0 | 2.22 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.11 Other | | 0.04299 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45527 -382.06979 -382.06979 2752.7624 3573.6874 755.2788 3929.321 -382.06979 0 45600 -382.27891 -382.27891 -44.853232 -113.97608 44.860644 -65.444258 -382.27891 0 45700 -382.29759 -382.29759 -71.240102 -173.10431 -40.268845 -0.3471468 -382.29759 0 45800 -382.29786 -382.29786 -8.9502012 -34.901885 -6.7236253 14.774907 -382.29786 0 45900 -382.29788 -382.29788 -0.048080385 0.45370302 0.0081314477 -0.60607562 -382.29788 0 46000 -382.29788 -382.29788 -0.00011170288 -0.018229884 0.015532409 0.0023623663 -382.29788 0 46100 -382.29788 -382.29788 8.7952362e-08 -4.1300855e-05 -1.1938388e-05 5.35031e-05 -382.29788 0 46200 -382.29788 -382.29788 -7.514819e-08 7.5237479e-07 -6.7955836e-07 -2.98261e-07 -382.29788 0 46300 -382.29788 -382.29788 -3.9495786e-09 -4.8338571e-09 -2.8612198e-09 -4.1536589e-09 -382.29788 0 46338 -382.29788 -382.29788 3.9217042e-09 5.3010865e-09 5.384891e-09 1.0791352e-09 -382.29788 0 Loop time of 0.721124 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.069794426 -382.29787814 -382.29787814 Force two-norm initial, final = 6.87049 9.91987e-12 Force max component initial, final = 4.93063 6.79728e-12 Final line search alpha, max atom move = 1 6.79728e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64135 | 0.64135 | 0.64135 | 0.0 | 88.94 Neigh | 0.0095165 | 0.0095165 | 0.0095165 | 0.0 | 1.32 Comm | 0.01473 | 0.01473 | 0.01473 | 0.0 | 2.04 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.12 Other | | 0.0545 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2225 ave 2225 max 2225 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: 14988 ave 14988 max 14988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14988 Ave neighs/atom = 129.207 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46338 -381.24306 -381.24306 2797.4544 4013.8552 326.19099 4052.3171 -381.24306 0 46400 -381.50711 -381.50711 -70.398356 -183.55979 -109.95731 82.322031 -381.50711 0 46500 -381.51744 -381.51744 3.8939692 8.2532793 0.66378035 2.7648481 -381.51744 0 46600 -381.51747 -381.51747 0.08777541 0.18989959 0.069064106 0.00436253 -381.51747 0 46700 -381.51747 -381.51747 2.2165561e-05 -0.00013520392 0.00048121901 -0.00027951841 -381.51747 0 46800 -381.51747 -381.51747 9.3829797e-09 1.1104711e-08 2.9697472e-09 1.407448e-08 -381.51747 0 46843 -381.51747 -381.51747 1.7990895e-09 8.0064646e-10 3.2921879e-10 4.2674032e-09 -381.51747 0 Loop time of 0.443102 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.243059889 -381.517474184 -381.517474184 Force two-norm initial, final = 7.48033 5.94647e-12 Force max component initial, final = 5.11543 5.39193e-12 Final line search alpha, max atom move = 1 5.39193e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39852 | 0.39852 | 0.39852 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089812 | 0.0089812 | 0.0089812 | 0.0 | 2.03 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.13 Other | | 0.03492 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46843 -380.47127 -380.47127 2178.6743 2677.118 -88.636958 3947.5418 -380.47127 0 46900 -380.75041 -380.75041 -76.963417 -371.44727 127.46044 13.096578 -380.75041 0 47000 -380.76715 -380.76715 5.925789 33.240448 -29.940489 14.477408 -380.76715 0 47100 -380.76741 -380.76741 -11.117394 -17.277043 -30.835835 14.760696 -380.76741 0 47200 -380.76742 -380.76742 -0.47401392 -3.1910237 1.287401 0.48158094 -380.76742 0 47300 -380.76743 -380.76743 0.24418882 0.10539915 0.30168066 0.32548664 -380.76743 0 47400 -380.76743 -380.76743 0.0010739055 0.0018776604 0.00045627132 0.00088778467 -380.76743 0 47500 -380.76743 -380.76743 1.3832077e-05 4.5515102e-05 -1.8916361e-05 1.489749e-05 -380.76743 0 47600 -380.76743 -380.76743 7.3964594e-09 1.3299507e-07 3.2110201e-08 -1.4291589e-07 -380.76743 0 47653 -380.76743 -380.76743 5.5591443e-09 2.1519439e-08 1.4804057e-08 -1.9646063e-08 -380.76743 0 Loop time of 0.716715 on 1 procs for 810 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471266853 -380.767425404 -380.767425404 Force two-norm initial, final = 6.52016 4.25788e-11 Force max component initial, final = 5.01107 2.74568e-11 Final line search alpha, max atom move = 1 2.74568e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64626 | 0.64626 | 0.64626 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014204 | 0.014204 | 0.014204 | 0.0 | 1.98 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.13 Other | | 0.05519 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47653 -379.96368 -379.96368 2150.5046 2632.6232 -102.2566 3921.1473 -379.96368 0 47700 -380.21316 -380.21316 -2.1715362 34.804276 -2.0244276 -39.294457 -380.21316 0 47800 -380.23266 -380.23266 -12.371385 9.7668818 7.0580176 -53.939053 -380.23266 0 47900 -380.23291 -380.23291 -1.4000288 0.13227217 -2.4471751 -1.8851836 -380.23291 0 48000 -380.23291 -380.23291 -0.17947225 -0.24538411 -0.2073013 -0.085731341 -380.23291 0 48098 -380.23291 -380.23291 -0.00057568003 -0.00069402346 -0.0012496863 0.00021666971 -380.23291 0 Loop time of 0.405978 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.963677629 -380.232910828 -380.232910828 Force two-norm initial, final = 6.51168 1.85995e-06 Force max component initial, final = 5.00372 1.60368e-06 Final line search alpha, max atom move = 1 1.60368e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36598 | 0.36598 | 0.36598 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082045 | 0.0082045 | 0.0082045 | 0.0 | 2.02 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.12 Other | | 0.03123 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2232 ave 2232 max 2232 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48098 -379.73484 -379.73484 1319.1707 897.19531 -52.862295 3113.1792 -379.73484 0 48100 -379.74676 -379.74676 154.74328 346.27256 1213.1768 -1095.2195 -379.74676 0 48200 -379.91356 -379.91356 5.0571651 9.71906 -31.711975 37.16441 -379.91356 0 48300 -379.91452 -379.91452 4.9730851 3.8366945 6.9388215 4.1437394 -379.91452 0 48400 -379.91455 -379.91455 0.12220227 0.029741073 0.19707659 0.13978916 -379.91455 0 48500 -379.91455 -379.91455 0.00012011595 0.0003078047 -8.1668639e-05 0.0001342118 -379.91455 0 48600 -379.91455 -379.91455 -2.2349853e-07 -2.0510058e-07 -6.5466012e-08 -3.99929e-07 -379.91455 0 48641 -379.91455 -379.91455 3.399511e-08 3.1343477e-08 2.7893967e-08 4.2747885e-08 -379.91455 0 Loop time of 0.481683 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.734839804 -379.914553641 -379.914553641 Force two-norm initial, final = 4.64359 7.79398e-11 Force max component initial, final = 3.99537 5.48642e-11 Final line search alpha, max atom move = 1 5.48642e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43505 | 0.43505 | 0.43505 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095589 | 0.0095589 | 0.0095589 | 0.0 | 1.98 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.13 Other | | 0.03633 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48641 -379.63173 -379.63173 661.20618 38.433975 -270.71144 2215.896 -379.63173 0 48700 -379.80607 -379.80607 -372.77158 -110.59908 -582.81037 -424.90528 -379.80607 0 48800 -379.81761 -379.81761 0.92568216 2.5836178 0.62168202 -0.42825334 -379.81761 0 48900 -379.81762 -379.81762 1.2048444 -0.61860685 2.6825282 1.5506118 -379.81762 0 49000 -379.81762 -379.81762 0.00033076282 0.011555375 -0.069902439 0.059339353 -379.81762 0 49100 -379.81762 -379.81762 -4.4471017e-06 8.12145e-05 -7.0516861e-05 -2.4038944e-05 -379.81762 0 49200 -379.81762 -379.81762 -2.4631978e-10 1.6377907e-08 -8.0010463e-09 -9.1158198e-09 -379.81762 0 49272 -379.81762 -379.81762 1.8734383e-08 -8.4021447e-09 1.0696949e-08 5.3908346e-08 -379.81762 0 Loop time of 0.565028 on 1 procs for 631 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.631728878 -379.817616201 -379.817616201 Force two-norm initial, final = 3.46193 7.20474e-11 Force max component initial, final = 2.85496 6.94169e-11 Final line search alpha, max atom move = 1 6.94169e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5097 | 0.5097 | 0.5097 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011401 | 0.011401 | 0.011401 | 0.0 | 2.02 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.12 Other | | 0.04311 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49272 -379.77247 -379.77247 -346.43651 -793.81585 -712.60764 467.11395 -379.77247 0 49300 -379.91399 -379.91399 92.267181 310.84158 20.523708 -54.563741 -379.91399 0 49400 -379.92096 -379.92096 -25.196575 -23.461086 -48.977105 -3.1515331 -379.92096 0 49500 -379.92213 -379.92213 -0.21271354 -0.46423706 -0.68315192 0.50924837 -379.92213 0 49600 -379.92213 -379.92213 -0.18584031 -0.56158179 -0.025634644 0.029695495 -379.92213 0 49700 -379.92213 -379.92213 6.5077234e-05 -0.00080475914 -0.00010477089 0.0011047617 -379.92213 0 49800 -379.92213 -379.92213 -1.1888649e-08 6.9335786e-07 -3.453637e-06 2.7246132e-06 -379.92213 0 49900 -379.92213 -379.92213 -2.4560089e-08 -3.5239255e-09 -4.5577551e-08 -2.4578791e-08 -379.92213 0 50000 -379.92213 -379.92213 9.2000206e-10 -2.2107248e-11 -1.7540243e-10 2.9575158e-09 -379.92213 0 50018 -379.92213 -379.92213 1.6285082e-09 -3.8005561e-10 2.4155714e-09 2.8500089e-09 -379.92213 0 Loop time of 0.661698 on 1 procs for 746 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.772468875 -379.922128504 -379.922128504 Force two-norm initial, final = 2.21947 5.06094e-12 Force max component initial, final = 1.02521 3.67816e-12 Final line search alpha, max atom move = 1 3.67816e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59406 | 0.59406 | 0.59406 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 2.32 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.12 Other | | 0.0513 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50018 -380.02589 -380.02589 -1158.2139 -1797.8096 -1166.7452 -510.08689 -380.02589 0 50100 -380.18403 -380.18403 61.78978 139.00666 101.93465 -55.571977 -380.18403 0 50200 -380.1853 -380.1853 0.1548196 -2.3647253 2.7902609 0.038923245 -380.1853 0 50300 -380.18532 -380.18532 -0.552959 -1.0335838 -0.57216428 -0.053128923 -380.18532 0 50400 -380.18532 -380.18532 0.051364891 0.037969701 0.056352892 0.059772079 -380.18532 0 50500 -380.18532 -380.18532 0.0004963872 0.0017680998 -0.0014288873 0.001149949 -380.18532 0 50600 -380.18532 -380.18532 1.8776848e-05 4.7434213e-05 -1.2876463e-05 2.1772794e-05 -380.18532 0 50700 -380.18532 -380.18532 3.1521876e-06 -6.64299e-06 9.0276761e-06 7.0718767e-06 -380.18532 0 50800 -380.18532 -380.18532 6.0189797e-09 2.5731908e-09 7.5892085e-09 7.8945397e-09 -380.18532 0 50845 -380.18532 -380.18532 1.034782e-08 7.289102e-09 -1.1412174e-08 3.5166531e-08 -380.18532 0 Loop time of 0.732469 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.025888733 -380.185316264 -380.185316264 Force two-norm initial, final = 3.17473 4.9047e-11 Force max component initial, final = 2.3226 4.54016e-11 Final line search alpha, max atom move = 1 4.54016e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65875 | 0.65875 | 0.65875 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 2.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.12 Other | | 0.05589 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50845 -380.41974 -380.41974 -1664.1521 -1931.5575 -1651.5118 -1409.387 -380.41974 0 50900 -380.58427 -380.58427 92.838753 91.231033 194.89462 -7.6093962 -380.58427 0 51000 -380.59395 -380.59395 5.3042933 8.1394008 4.0631741 3.7103049 -380.59395 0 51100 -380.59396 -380.59396 -0.0049160053 -0.086732647 0.018785219 0.053199412 -380.59396 0 51200 -380.59396 -380.59396 -0.010786276 -0.011219651 -0.011115225 -0.010023953 -380.59396 0 51300 -380.59396 -380.59396 2.0107641e-08 3.3696179e-08 3.7717117e-08 -1.1090375e-08 -380.59396 0 51400 -380.59396 -380.59396 -3.5736699e-08 -9.0635737e-08 -9.6590774e-08 8.0016416e-08 -380.59396 0 51407 -380.59396 -380.59396 1.6137423e-09 1.3114093e-08 5.9120813e-10 -8.8640742e-09 -380.59396 0 Loop time of 0.497589 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419735502 -380.593963795 -380.593963795 Force two-norm initial, final = 3.93272 2.34577e-11 Force max component initial, final = 2.48834 1.682e-11 Final line search alpha, max atom move = 1 1.682e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44898 | 0.44898 | 0.44898 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009902 | 0.009902 | 0.009902 | 0.0 | 1.99 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.12 Other | | 0.03799 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51407 -380.84469 -380.84469 -1827.5077 -2134.0185 -1962.1579 -1386.3467 -380.84469 0 51500 -381.05138 -381.05138 66.43915 -249.4745 807.01129 -358.21934 -381.05138 0 51600 -381.07189 -381.07189 -29.251703 -81.078048 30.003161 -36.680221 -381.07189 0 51700 -381.07272 -381.07272 -17.305652 -19.909231 -20.432775 -11.57495 -381.07272 0 51800 -381.07273 -381.07273 0.35141436 -0.086318421 0.26518867 0.87537282 -381.07273 0 51900 -381.07273 -381.07273 -4.8373994e-05 -3.3416066e-05 -6.1406683e-05 -5.0299232e-05 -381.07273 0 52000 -381.07273 -381.07273 4.6912324e-08 -7.7865442e-08 2.8672757e-07 -6.8125152e-08 -381.07273 0 52075 -381.07273 -381.07273 8.8802542e-09 7.4184764e-09 4.1341273e-09 1.5088159e-08 -381.07273 0 Loop time of 0.610209 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.844685357 -381.072726005 -381.072726005 Force two-norm initial, final = 4.24426 2.23116e-11 Force max component initial, final = 2.73639 1.935e-11 Final line search alpha, max atom move = 1 1.935e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53008 | 0.53008 | 0.53008 | 0.0 | 86.87 Neigh | 0.019095 | 0.019095 | 0.019095 | 0.0 | 3.13 Comm | 0.012806 | 0.012806 | 0.012806 | 0.0 | 2.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.12 Other | | 0.04736 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52075 -381.40907 -381.40907 -2531.9328 -3440.2147 -2349.1571 -1806.4266 -381.40907 0 52100 -381.55351 -381.55351 -256.03803 -205.39615 -593.89212 31.174179 -381.55351 0 52200 -384.53361 -384.53361 35.834599 -23.843374 879.78084 -748.43367 -384.53361 0 52300 -384.54241 -384.54241 -2.8174944 -30.333534 -1.5243075 23.405359 -384.54241 0 52400 -384.54245 -384.54245 -0.46942508 -0.42580312 -0.43830459 -0.54416754 -384.54245 0 52500 -384.54245 -384.54245 -0.0035075862 -0.0019181109 -0.004596033 -0.0040086147 -384.54245 0 52600 -384.54245 -384.54245 -0.0003275703 -0.00035275785 -0.00029619638 -0.00033375668 -384.54245 0 52700 -384.54245 -384.54245 -3.1343101e-06 -9.1864316e-07 5.5221901e-06 -1.4006477e-05 -384.54245 0 52767 -384.54245 -384.54245 3.3234084e-07 3.4934397e-07 3.2439304e-07 3.2328551e-07 -384.54245 0 Loop time of 0.618015 on 1 procs for 692 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.409074831 -384.542449115 -384.542449115 Force two-norm initial, final = 5.83469 8.91165e-10 Force max component initial, final = 4.37807 4.3398e-10 Final line search alpha, max atom move = 1 4.3398e-10 Iterations, force evaluations = 692 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54914 | 0.54914 | 0.54914 | 0.0 | 88.86 Neigh | 0.0049469 | 0.0049469 | 0.0049469 | 0.0 | 0.80 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 2.59 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.12 Other | | 0.04705 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 15188 ave 15188 max 15188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15188 Ave neighs/atom = 130.931 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52767 -384.66457 -384.66457 -1217.6147 -1629.5414 -1393.0099 -630.29276 -384.66457 0 52800 -384.73426 -384.73426 66.834609 60.81033 47.051155 92.642341 -384.73426 0 52900 -384.74193 -384.74193 -6.752499 -7.5742882 -10.675984 -2.0072247 -384.74193 0 53000 -384.74195 -384.74195 0.0019109859 -0.0047658736 0.0056078352 0.004890996 -384.74195 0 53100 -384.74195 -384.74195 -3.6964679e-06 5.8871925e-06 -7.8203109e-06 -9.1562855e-06 -384.74195 0 53191 -384.74195 -384.74195 1.0890346e-08 -2.6729008e-09 2.7792369e-09 3.2564702e-08 -384.74195 0 Loop time of 0.392514 on 1 procs for 424 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.664566984 -384.741945083 -384.741945083 Force two-norm initial, final = 2.86476 4.07186e-11 Force max component initial, final = 2.01755 4.02398e-11 Final line search alpha, max atom move = 1 4.02398e-11 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35566 | 0.35566 | 0.35566 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075605 | 0.0075605 | 0.0075605 | 0.0 | 1.93 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.11 Other | | 0.02877 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53191 -384.7796 -384.7796 -901.28363 -1099.2195 -734.92749 -869.70392 -384.7796 0 53200 -384.82127 -384.82127 -1143.3001 -592.22763 -1822.2034 -1015.4692 -384.82127 0 53300 -384.83523 -384.83523 2.2006063 8.2418779 9.7209443 -11.361003 -384.83523 0 53400 -384.83533 -384.83533 -0.17484892 0.025862945 -0.28936085 -0.26104885 -384.83533 0 53406 -384.83533 -384.83533 -0.0068001375 -0.0080561059 0.0004322568 -0.012776563 -384.83533 0 Loop time of 0.200001 on 1 procs for 215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.779600867 -384.835328912 -384.835328912 Force two-norm initial, final = 2.05492 2.2769e-05 Force max component initial, final = 1.3589 1.57755e-05 Final line search alpha, max atom move = 1 1.57755e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1807 | 0.1807 | 0.1807 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038888 | 0.0038888 | 0.0038888 | 0.0 | 1.94 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.12 Other | | 0.01511 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53406 -384.86519 -384.86519 -939.59669 -1137.5363 -420.1759 -1261.0778 -384.86519 0 53500 -384.92603 -384.92603 12.421093 -26.625482 0.37238811 63.516372 -384.92603 0 53600 -384.92622 -384.92622 1.28322 3.7121869 3.3508158 -3.2133427 -384.92622 0 53700 -384.92622 -384.92622 0.004786711 0.0018729142 -0.035758381 0.0482456 -384.92622 0 53800 -384.92622 -384.92622 -3.460869e-05 -3.7989662e-05 -3.2455645e-05 -3.3380762e-05 -384.92622 0 53890 -384.92622 -384.92622 7.278024e-09 2.848421e-09 3.4814047e-09 1.5504246e-08 -384.92622 0 Loop time of 0.444125 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.865190172 -384.926224356 -384.926224356 Force two-norm initial, final = 2.25126 2.0075e-11 Force max component initial, final = 1.5569 1.91228e-11 Final line search alpha, max atom move = 1 1.91228e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39983 | 0.39983 | 0.39983 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082669 | 0.0082669 | 0.0082669 | 0.0 | 1.86 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.12 Other | | 0.03542 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53890 -385.02503 -385.02503 308.87245 501.96811 211.12686 213.52237 -385.02503 0 53900 -385.06513 -385.06513 -1311.6739 -903.16452 -970.57707 -2061.28 -385.06513 0 54000 -385.08475 -385.08475 -5.0365904 -2.6469649 -5.6191357 -6.8436704 -385.08475 0 54100 -385.08476 -385.08476 -1.6244748e-05 -6.0675137e-05 3.058464e-05 -1.8643747e-05 -385.08476 0 54200 -385.08476 -385.08476 1.2422793e-08 3.8574727e-08 -1.9203263e-09 6.1397913e-10 -385.08476 0 54267 -385.08476 -385.08476 -2.1543332e-09 -1.6238381e-09 2.3148738e-09 -7.1540352e-09 -385.08476 0 Loop time of 0.332414 on 1 procs for 377 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.025026963 -385.084756796 -385.084756796 Force two-norm initial, final = 0.950432 1.01468e-11 Force max component initial, final = 0.619084 8.82476e-12 Final line search alpha, max atom move = 1 8.82476e-12 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30061 | 0.30061 | 0.30061 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065963 | 0.0065963 | 0.0065963 | 0.0 | 1.98 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.13 Other | | 0.02469 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54267 -385.22051 -385.22051 -596.94089 -357.92945 16.07937 -1448.9726 -385.22051 0 54300 -385.26015 -385.26015 -400.98612 -260.30559 -358.46873 -584.18405 -385.26015 0 54400 -385.26217 -385.26217 -2.9746981 -0.60423092 -2.4496589 -5.8702046 -385.26217 0 54500 -385.26217 -385.26217 -0.21700781 -0.15717644 -0.24273959 -0.2511074 -385.26217 0 54600 -385.26217 -385.26217 -0.23102844 -0.34163582 -0.17679823 -0.17465126 -385.26217 0 54700 -385.26217 -385.26217 3.907754e-05 0.0001355735 2.6732997e-05 -4.5073875e-05 -385.26217 0 54708 -385.26217 -385.26217 0.00063052058 0.00094979918 0.00047881517 0.00046294738 -385.26217 0 Loop time of 0.422484 on 1 procs for 441 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.220511156 -385.26217341 -385.26217341 Force two-norm initial, final = 1.93244 1.5334e-06 Force max component initial, final = 1.78848 1.17124e-06 Final line search alpha, max atom move = 1 1.17124e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38352 | 0.38352 | 0.38352 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080948 | 0.0080948 | 0.0080948 | 0.0 | 1.92 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.12 Other | | 0.03028 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54708 -385.36798 -385.36798 -120.9717 1038.0721 86.030133 -1487.0173 -385.36798 0 54800 -385.40811 -385.40811 -7.1080895 20.378454 -10.847198 -30.855524 -385.40811 0 54900 -385.40837 -385.40837 0.76813089 -0.49140035 2.5792594 0.21653362 -385.40837 0 55000 -385.40837 -385.40837 -0.094524663 -0.52523137 -0.041014083 0.28267146 -385.40837 0 55100 -385.40837 -385.40837 0.00029385879 -0.0025996683 4.8767361e-05 0.0034324773 -385.40837 0 55200 -385.40837 -385.40837 -1.2177222e-08 -7.0401349e-08 -8.7114596e-08 1.2098428e-07 -385.40837 0 55213 -385.40837 -385.40837 -1.657388e-08 -1.8326502e-08 -1.5687988e-08 -1.5707149e-08 -385.40837 0 Loop time of 0.454999 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.367980764 -385.408372128 -385.408372128 Force two-norm initial, final = 2.28875 3.94479e-11 Force max component initial, final = 1.83345 2.25391e-11 Final line search alpha, max atom move = 1 2.25391e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41134 | 0.41134 | 0.41134 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088193 | 0.0088193 | 0.0088193 | 0.0 | 1.94 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.12 Other | | 0.03421 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55213 -385.22081 -385.22081 972.95932 3932.1952 -247.81706 -765.50023 -385.22081 0 55300 -385.24747 -385.24747 -4.048444 -14.54777 1.3189257 1.0835124 -385.24747 0 55400 -385.2476 -385.2476 -0.013281247 -0.076044593 -0.020697241 0.056898092 -385.2476 0 55500 -385.2476 -385.2476 -0.0030466396 -0.0033300109 -0.0028446896 -0.0029652184 -385.2476 0 55600 -385.2476 -385.2476 -5.77947e-08 5.2113278e-07 -4.1363959e-07 -2.8087728e-07 -385.2476 0 55666 -385.2476 -385.2476 -3.3834015e-11 9.7225251e-10 -4.2628888e-09 3.1891342e-09 -385.2476 0 Loop time of 0.41954 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.220813524 -385.247602993 -385.247602993 Force two-norm initial, final = 4.95637 8.15543e-12 Force max component initial, final = 4.8429 5.25731e-12 Final line search alpha, max atom move = 1 5.25731e-12 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37937 | 0.37937 | 0.37937 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081842 | 0.0081842 | 0.0081842 | 0.0 | 1.95 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.13 Other | | 0.03135 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55666 -384.2455 -384.2455 1738.7757 7007.5332 -743.25218 -1047.954 -384.2455 0 55700 -384.35605 -384.35605 -40.726317 -90.221597 -0.84569325 -31.11166 -384.35605 0 55800 -384.77048 -384.77048 -379.19779 -58.184185 -1110.4978 31.088593 -384.77048 0 55900 -384.83473 -384.83473 8.04505 8.1354253 10.003629 5.9960961 -384.83473 0 56000 -384.83501 -384.83501 0.16219716 0.099259878 0.071969859 0.31536174 -384.83501 0 56100 -384.83501 -384.83501 0.030830047 0.048266752 0.010902165 0.033321223 -384.83501 0 56160 -384.83501 -384.83501 0.0015211339 0.0023105063 0.0016842225 0.00056867276 -384.83501 0 Loop time of 0.457863 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.245499239 -384.835013209 -384.835013209 Force two-norm initial, final = 8.79172 3.55954e-06 Force max component initial, final = 8.63391 2.7876e-06 Final line search alpha, max atom move = 1 2.7876e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41295 | 0.41295 | 0.41295 | 0.0 | 90.19 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.10 Comm | 0.0089815 | 0.0089815 | 0.0089815 | 0.0 | 1.96 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.12 Other | | 0.03482 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 15332 ave 15332 max 15332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15332 Ave neighs/atom = 132.172 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56160 -382.70879 -382.70879 3675.9216 11321.147 -1078.8115 785.42988 -382.70879 0 56200 -383.57322 -383.57322 -605.21941 -2.7927626 -703.98571 -1108.8797 -383.57322 0 56300 -383.60531 -383.60531 55.184889 5.9202436 121.40407 38.230349 -383.60531 0 56400 -383.60572 -383.60572 3.4748971 12.054775 -1.2420758 -0.38800769 -383.60572 0 56500 -383.60572 -383.60572 0.050137233 0.004281592 0.073815695 0.072314414 -383.60572 0 56600 -383.60572 -383.60572 -1.4640458e-06 -3.7232932e-05 8.8622549e-05 -5.5781755e-05 -383.60572 0 56636 -383.60572 -383.60572 1.1808942e-06 4.8987317e-08 -1.3271285e-05 1.6764981e-05 -383.60572 0 Loop time of 0.45083 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.708793408 -383.605718052 -383.605718052 Force two-norm initial, final = 14.0635 5.28218e-08 Force max component initial, final = 13.8014 2.03954e-08 Final line search alpha, max atom move = 1 2.03954e-08 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39261 | 0.39261 | 0.39261 | 0.0 | 87.09 Neigh | 0.015475 | 0.015475 | 0.015475 | 0.0 | 3.43 Comm | 0.009433 | 0.009433 | 0.009433 | 0.0 | 2.09 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.12 Other | | 0.0327 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56636 -381.51263 -381.51263 4355.9399 8403.2603 -1110.6739 5775.2333 -381.51263 0 56700 -382.44468 -382.44468 -26.97242 -38.770238 -86.897812 44.750789 -382.44468 0 56800 -382.44917 -382.44917 -86.404522 -70.076842 -27.831061 -161.30566 -382.44917 0 56900 -382.45023 -382.45023 -1.2032312 -0.91302206 -1.2405864 -1.4560853 -382.45023 0 57000 -382.45023 -382.45023 -0.038374856 -0.059578071 -0.21114431 0.15559781 -382.45023 0 57100 -382.45023 -382.45023 7.2044341e-06 2.7399047e-05 -7.9722428e-05 7.3936683e-05 -382.45023 0 57200 -382.45023 -382.45023 -2.1819778e-09 9.6253108e-09 -1.7154039e-08 9.8279461e-10 -382.45023 0 57221 -382.45023 -382.45023 -7.0647474e-09 -1.8479111e-08 6.0090304e-09 -8.7241618e-09 -382.45023 0 Loop time of 0.553293 on 1 procs for 585 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.512630145 -382.45023467 -382.45023467 Force two-norm initial, final = 13.16 2.80869e-11 Force max component initial, final = 10.3159 2.29857e-11 Final line search alpha, max atom move = 1 2.29857e-11 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49795 | 0.49795 | 0.49795 | 0.0 | 90.00 Neigh | 0.0033071 | 0.0033071 | 0.0033071 | 0.0 | 0.60 Comm | 0.010903 | 0.010903 | 0.010903 | 0.0 | 1.97 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.12 Other | | 0.04033 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57221 -380.90901 -380.90901 3377.0909 3944.2811 -899.09864 7086.0902 -380.90901 0 57300 -381.74414 -381.74414 42.781773 66.938046 -25.560618 86.967892 -381.74414 0 57400 -381.75425 -381.75425 30.054859 16.621767 38.03774 35.505071 -381.75425 0 57500 -381.75453 -381.75453 -0.66247916 -3.4517555 -0.22771572 1.6920338 -381.75453 0 57600 -381.75454 -381.75454 -0.054976898 -0.0054410148 -0.034475964 -0.12501372 -381.75454 0 57700 -381.75454 -381.75454 -0.00014792263 -0.00019759306 0.00036410635 -0.00061028118 -381.75454 0 57800 -381.75454 -381.75454 -5.1320355e-06 6.0657263e-07 -2.3305575e-05 7.3028964e-06 -381.75454 0 57900 -381.75454 -381.75454 -2.5939352e-08 -6.6890537e-09 -2.6178834e-09 -6.8511118e-08 -381.75454 0 58000 -381.75454 -381.75454 -4.659364e-11 -3.1388103e-09 4.614756e-09 -1.6157267e-09 -381.75454 0 58011 -381.75454 -381.75454 8.9921147e-09 2.4682502e-08 2.4032373e-08 -2.1738531e-08 -381.75454 0 Loop time of 0.732253 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.909008905 -381.754544449 -381.754544449 Force two-norm initial, final = 10.7343 5.12614e-11 Force max component initial, final = 8.77814 3.12437e-11 Final line search alpha, max atom move = 1 3.12437e-11 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65734 | 0.65734 | 0.65734 | 0.0 | 89.77 Neigh | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 2.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.12 Other | | 0.05881 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58011 -381.16691 -381.16691 2214.0583 2648.0287 -569.0091 4563.1551 -381.16691 0 58100 -381.47838 -381.47838 348.75457 884.2457 -110.18695 272.20496 -381.47838 0 58200 -381.49966 -381.49966 -15.102815 -76.265096 40.971076 -10.014425 -381.49966 0 58300 -381.50029 -381.50029 -1.0916497 -0.14536832 -1.2723832 -1.8571976 -381.50029 0 58400 -381.50029 -381.50029 0.0065362072 0.055227449 -0.16816065 0.13254183 -381.50029 0 58475 -381.50029 -381.50029 0.00026574826 -0.011709448 0.0084692779 0.0040374151 -381.50029 0 Loop time of 0.426143 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.166907914 -381.500286905 -381.500286905 Force two-norm initial, final = 7.00197 1.92418e-05 Force max component initial, final = 5.74048 1.48935e-05 Final line search alpha, max atom move = 1 1.48935e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38594 | 0.38594 | 0.38594 | 0.0 | 90.57 Neigh | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.09 Comm | 0.0080886 | 0.0080886 | 0.0080886 | 0.0 | 1.90 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.12 Other | | 0.03112 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58475 -381.23854 -381.23854 988.67117 406.45251 -171.58183 2731.1428 -381.23854 0 58500 -381.32438 -381.32438 -157.10838 71.633806 -198.23384 -344.72511 -381.32438 0 58600 -381.33609 -381.33609 -6.5739437 30.251416 -18.12277 -31.850477 -381.33609 0 58700 -381.33666 -381.33666 2.5178585 7.7130696 -4.5285253 4.3690314 -381.33666 0 58800 -381.33669 -381.33669 -0.002599305 0.050657579 0.049068 -0.10752349 -381.33669 0 58900 -381.33669 -381.33669 -0.00080284524 -0.00059104949 -0.0042641994 0.0024467132 -381.33669 0 59000 -381.33669 -381.33669 -3.5564396e-05 -3.7267553e-05 -3.5842503e-05 -3.3583131e-05 -381.33669 0 59100 -381.33669 -381.33669 -4.0831465e-08 5.2734587e-08 -5.1764993e-07 3.4242095e-07 -381.33669 0 59200 -381.33669 -381.33669 7.1165714e-10 1.0244588e-09 -7.8946561e-10 1.8999782e-09 -381.33669 0 59204 -381.33669 -381.33669 -2.8568101e-09 -2.2566923e-09 -2.8593033e-09 -3.4544346e-09 -381.33669 0 Loop time of 0.657464 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.238544741 -381.336688264 -381.336688264 Force two-norm initial, final = 3.75574 8.24061e-12 Force max component initial, final = 3.47004 4.38966e-12 Final line search alpha, max atom move = 1 4.38966e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58977 | 0.58977 | 0.58977 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013336 | 0.013336 | 0.013336 | 0.0 | 2.03 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.12 Other | | 0.0534 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59204 -381.11792 -381.11792 1076.219 528.31427 -16.559669 2716.9024 -381.11792 0 59300 -381.19295 -381.19295 -6.330238 -1.8640918 -10.595611 -6.5310112 -381.19295 0 59400 -381.19336 -381.19336 -0.069457014 -0.097024139 -0.25416745 0.14282055 -381.19336 0 59500 -381.19336 -381.19336 -0.0069656742 -0.004490803 -0.011482884 -0.004923336 -381.19336 0 59568 -381.19336 -381.19336 -3.9741592e-06 -2.1690737e-05 5.9474405e-06 3.8208192e-06 -381.19336 0 Loop time of 0.332789 on 1 procs for 364 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.117917815 -381.193360891 -381.193360891 Force two-norm initial, final = 3.70061 4.70951e-08 Force max component initial, final = 3.46315 2.77279e-08 Final line search alpha, max atom move = 1 2.77279e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29705 | 0.29705 | 0.29705 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068121 | 0.0068121 | 0.0068121 | 0.0 | 2.05 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.12 Other | | 0.02846 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59568 -381.05386 -381.05386 878.18165 359.18777 239.72788 2035.6293 -381.05386 0 59600 -381.08987 -381.08987 -61.68529 -91.06648 35.497635 -129.48703 -381.08987 0 59700 -381.09219 -381.09219 -3.6531764 -0.517177 -1.9762951 -8.466057 -381.09219 0 59800 -381.0922 -381.0922 -0.4604733 -0.89564177 -0.62152055 0.13574242 -381.0922 0 59900 -381.0922 -381.0922 -1.0075647 -2.6421091 -0.045110564 -0.33547448 -381.0922 0 60000 -381.0922 -381.0922 -0.0025762093 -0.0040929642 -0.0063028304 0.0026671668 -381.0922 0 60024 -381.0922 -381.0922 -0.00047918368 -0.0015178986 -0.0012794358 0.0013597834 -381.0922 0 Loop time of 0.409367 on 1 procs for 456 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.053864301 -381.092197347 -381.092197347 Force two-norm initial, final = 2.78766 4.81414e-06 Force max component initial, final = 2.60316 1.94522e-06 Final line search alpha, max atom move = 1 1.94522e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36569 | 0.36569 | 0.36569 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082033 | 0.0082033 | 0.0082033 | 0.0 | 2.00 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.13 Other | | 0.03486 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60024 -381.01055 -381.01055 435.3696 188.16545 69.873342 1048.07 -381.01055 0 60100 -381.02346 -381.02346 -7.4005257 -8.6545775 -6.5245863 -7.0224134 -381.02346 0 60200 -381.02354 -381.02354 -0.60270395 -0.99656842 0.79979291 -1.6113363 -381.02354 0 60300 -381.02354 -381.02354 -0.22678888 -0.31446544 -0.14160667 -0.22429451 -381.02354 0 60400 -381.02354 -381.02354 -0.06162959 -0.57283795 -0.20671773 0.59466691 -381.02354 0 60472 -381.02354 -381.02354 -0.00016402301 -0.0010421926 0.00096318606 -0.00041306245 -381.02354 0 Loop time of 0.407462 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.010550128 -381.023538457 -381.023538457 Force two-norm initial, final = 1.45947 2.1074e-06 Force max component initial, final = 1.34341 1.3371e-06 Final line search alpha, max atom move = 1 1.3371e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36823 | 0.36823 | 0.36823 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080509 | 0.0080509 | 0.0080509 | 0.0 | 1.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.12 Other | | 0.03063 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60472 -380.9496 -380.9496 425.52402 392.31659 99.09722 785.15824 -380.9496 0 60500 -380.9558 -380.9558 -22.341055 -166.98326 67.7952 32.164896 -380.9558 0 60600 -380.95626 -380.95626 -6.6923019 -13.320403 -3.7055711 -3.0509316 -380.95626 0 60700 -380.95627 -380.95627 -0.11179231 -0.15465708 0.36052558 -0.54124544 -380.95627 0 60800 -380.95627 -380.95627 0.043251001 0.03760972 -0.10724346 0.19938674 -380.95627 0 60900 -380.95627 -380.95627 -0.00018938485 -0.00020548249 -0.00034426504 -1.8407008e-05 -380.95627 0 61000 -380.95627 -380.95627 -2.5554525e-07 -2.9632006e-08 -6.3722725e-07 -9.9776484e-08 -380.95627 0 61057 -380.95627 -380.95627 4.9837449e-09 5.6723763e-09 4.8350117e-09 4.4438469e-09 -380.95627 0 Loop time of 0.534316 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.949603258 -380.956265732 -380.956265732 Force two-norm initial, final = 1.17491 1.50053e-11 Force max component initial, final = 1.00758 7.28429e-12 Final line search alpha, max atom move = 1 7.28429e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48157 | 0.48157 | 0.48157 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010888 | 0.010888 | 0.010888 | 0.0 | 2.04 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.04109 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61057 -380.88368 -380.88368 337.11983 308.62963 249.65516 453.07469 -380.88368 0 61100 -380.88623 -380.88623 3.7017947 5.569856 8.1789867 -2.6434585 -380.88623 0 61200 -380.88651 -380.88651 -0.57697545 -0.4170128 -0.35276569 -0.96114786 -380.88651 0 61300 -380.88652 -380.88652 -0.0079799069 0.022738018 -0.026075152 -0.020602586 -380.88652 0 61400 -380.88652 -380.88652 2.2834017e-05 1.9538616e-05 2.2749513e-05 2.6213922e-05 -380.88652 0 61500 -380.88652 -380.88652 -1.1323258e-09 3.2065218e-08 3.0180201e-08 -6.5642396e-08 -380.88652 0 61556 -380.88652 -380.88652 3.7926762e-10 -1.7871647e-09 3.9661272e-10 2.5283548e-09 -380.88652 0 Loop time of 0.447428 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.883677556 -380.886515571 -380.886515571 Force two-norm initial, final = 0.77985 5.21438e-12 Force max component initial, final = 0.581984 3.24805e-12 Final line search alpha, max atom move = 1 3.24805e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40279 | 0.40279 | 0.40279 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091851 | 0.0091851 | 0.0091851 | 0.0 | 2.05 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.03482 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61556 -380.84356 -380.84356 470.4352 743.35202 325.76471 342.18886 -380.84356 0 61600 -380.8462 -380.8462 56.922589 48.335314 18.982498 103.44996 -380.8462 0 61700 -380.84665 -380.84665 -0.30592398 5.7317965 1.5504581 -8.2000266 -380.84665 0 61800 -380.84667 -380.84667 0.79483205 2.3971515 0.21842736 -0.23108273 -380.84667 0 61900 -380.84667 -380.84667 0.066614752 0.34760046 -0.079308498 -0.068447703 -380.84667 0 62000 -380.84667 -380.84667 -0.00022432846 -0.00025028242 -0.00025458409 -0.00016811886 -380.84667 0 62100 -380.84667 -380.84667 2.6724134e-07 2.9483803e-07 3.8528529e-07 1.2160069e-07 -380.84667 0 62175 -380.84667 -380.84667 4.4720384e-10 3.0945992e-09 -5.4379827e-09 3.684995e-09 -380.84667 0 Loop time of 0.552313 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.843560627 -380.846671175 -380.846671175 Force two-norm initial, final = 1.14196 9.53384e-12 Force max component initial, final = 0.955572 6.996e-12 Final line search alpha, max atom move = 1 6.996e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49818 | 0.49818 | 0.49818 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011188 | 0.011188 | 0.011188 | 0.0 | 2.03 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.12 Other | | 0.04215 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62175 -380.83048 -380.83048 100.54662 279.74216 310.415 -288.51731 -380.83048 0 62200 -380.8371 -380.8371 3.7080658 -13.956911 44.104997 -19.023889 -380.8371 0 62300 -380.8374 -380.8374 -2.6043448 -1.6298935 -1.5118659 -4.6712752 -380.8374 0 62400 -380.8374 -380.8374 0.015945438 0.065727049 0.031228588 -0.049119325 -380.8374 0 62500 -380.8374 -380.8374 0.057995573 0.11002499 -0.033379173 0.097340905 -380.8374 0 62600 -380.8374 -380.8374 1.3111149e-05 0.00081949945 -3.256e-06 -0.00077691 -380.8374 0 62700 -380.8374 -380.8374 5.6191985e-08 1.3886979e-07 -2.712984e-07 3.0100456e-07 -380.8374 0 62800 -380.8374 -380.8374 -3.0169105e-09 -4.9655773e-09 -7.9852222e-09 3.9000679e-09 -380.8374 0 62852 -380.8374 -380.8374 6.4631995e-10 -1.5223321e-09 2.2225474e-09 1.2387445e-09 -380.8374 0 Loop time of 0.594346 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.830484652 -380.837400706 -380.837400706 Force two-norm initial, final = 0.727021 4.69989e-12 Force max component initial, final = 0.399313 2.85722e-12 Final line search alpha, max atom move = 1 2.85722e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53317 | 0.53317 | 0.53317 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012126 | 0.012126 | 0.012126 | 0.0 | 2.04 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.12 Other | | 0.04819 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62852 -380.82966 -380.82966 -348.13113 -46.79058 121.98545 -1119.5883 -380.82966 0 62900 -380.92474 -380.92474 126.83106 -320.2487 1060.9332 -360.19134 -380.92474 0 63000 -380.97764 -380.97764 231.88721 172.15945 232.35017 291.15202 -380.97764 0 63100 -380.98636 -380.98636 -15.894978 -7.7836995 -22.539533 -17.361701 -380.98636 0 63200 -380.98637 -380.98637 0.40926654 0.58616167 1.0895742 -0.44793628 -380.98637 0 63300 -380.98637 -380.98637 0.00017875749 0.000145092 -4.9569023e-06 0.00039613736 -380.98637 0 63329 -380.98637 -380.98637 -0.00011886662 0.00049271219 0.0001680369 -0.0010173489 -380.98637 0 Loop time of 0.450265 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.829664577 -380.986373046 -380.986373046 Force two-norm initial, final = 1.53108 1.51336e-06 Force max component initial, final = 1.43952 1.30889e-06 Final line search alpha, max atom move = 1 1.30889e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38363 | 0.38363 | 0.38363 | 0.0 | 85.20 Neigh | 0.022655 | 0.022655 | 0.022655 | 0.0 | 5.03 Comm | 0.0098855 | 0.0098855 | 0.0098855 | 0.0 | 2.20 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.12 Other | | 0.03346 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 128.414 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63329 -381.26494 -381.26494 -984.82882 -380.29345 -39.561243 -2534.6318 -381.26494 0 63400 -381.34453 -381.34453 33.478209 4.2225011 57.275598 38.936529 -381.34453 0 63500 -381.34469 -381.34469 -1.0301179 -0.15698498 -2.5657905 -0.36757835 -381.34469 0 63600 -381.34469 -381.34469 0.034486054 0.24549633 -0.11961004 -0.02242813 -381.34469 0 63700 -381.34469 -381.34469 2.9918604e-05 -0.00020129944 0.00013346203 0.00015759322 -381.34469 0 63800 -381.34469 -381.34469 3.1092921e-08 -1.0003702e-09 1.6162117e-07 -6.7342032e-08 -381.34469 0 63849 -381.34469 -381.34469 4.1078465e-09 -1.1275283e-08 2.4834121e-09 2.1115411e-08 -381.34469 0 Loop time of 0.46282 on 1 procs for 520 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.264943857 -381.34469221 -381.34469221 Force two-norm initial, final = 3.41354 3.13203e-11 Force max component initial, final = 3.22972 2.69031e-11 Final line search alpha, max atom move = 1 2.69031e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41563 | 0.41563 | 0.41563 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011078 | 0.011078 | 0.011078 | 0.0 | 2.39 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.12 Other | | 0.03542 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2245 ave 2245 max 2245 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63849 -381.65114 -381.65114 -833.36982 -377.5927 88.865313 -2211.3821 -381.65114 0 63900 -381.72471 -381.72471 72.454135 214.73603 -9.5234764 12.14985 -381.72471 0 64000 -381.72559 -381.72559 7.0676185 13.759995 4.0581226 3.3847382 -381.72559 0 64100 -381.7256 -381.7256 0.067063353 0.32628276 0.03204378 -0.15713647 -381.7256 0 64200 -381.7256 -381.7256 0.00053515906 0.00079193446 0.0013126982 -0.0004991555 -381.7256 0 64254 -381.7256 -381.7256 -4.9350481e-07 -1.9107928e-06 1.4235765e-06 -9.9329817e-07 -381.7256 0 Loop time of 0.38153 on 1 procs for 405 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.651143749 -381.725600298 -381.725600298 Force two-norm initial, final = 3.02565 3.32438e-09 Force max component initial, final = 2.80898 2.42102e-09 Final line search alpha, max atom move = 1 2.42102e-09 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34531 | 0.34531 | 0.34531 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073333 | 0.0073333 | 0.0073333 | 0.0 | 1.92 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.12 Other | | 0.02836 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64254 -382.00187 -382.00187 -1193.5417 -1521.1463 88.004366 -2147.4832 -382.00187 0 64300 -382.10897 -382.10897 -199.45335 -523.17856 -122.21679 47.035298 -382.10897 0 64400 -382.11719 -382.11719 -17.440646 58.274655 -21.622611 -88.973981 -382.11719 0 64500 -382.11755 -382.11755 0.95395802 8.0188247 -3.9740041 -1.1829465 -382.11755 0 64600 -382.11758 -382.11758 0.71996038 1.5987998 0.28398464 0.2770967 -382.11758 0 64700 -382.11758 -382.11758 -0.028775608 -0.010700423 -0.018687101 -0.056939301 -382.11758 0 64800 -382.11758 -382.11758 -0.025905002 -0.027430017 0.001939175 -0.052224164 -382.11758 0 64900 -382.11758 -382.11758 -0.0077557109 -0.0092388167 -0.009035584 -0.004992732 -382.11758 0 64995 -382.11758 -382.11758 0.003488647 0.0062654868 0.0025529035 0.0016475507 -382.11758 0 Loop time of 0.662953 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.001872232 -382.117575946 -382.117575946 Force two-norm initial, final = 3.51136 9.13403e-06 Force max component initial, final = 2.72079 7.91017e-06 Final line search alpha, max atom move = 1 7.91017e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59897 | 0.59897 | 0.59897 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01322 | 0.01322 | 0.01322 | 0.0 | 1.99 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Other | | 0.04984 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14952 ave 14952 max 14952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14952 Ave neighs/atom = 128.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64995 -382.43156 -382.43156 -1378.0084 -1589.5283 -54.577469 -2489.9194 -382.43156 0 65000 -382.52472 -382.52472 -283.53897 -1422.7983 -680.09157 1252.2729 -382.52472 0 65100 -382.67221 -382.67221 106.79674 216.64859 30.800044 72.941587 -382.67221 0 65200 -382.70623 -382.70623 106.5545 90.163061 106.25939 123.24106 -382.70623 0 65300 -382.70817 -382.70817 -2.1938682 -32.519712 39.121662 -13.183554 -382.70817 0 65400 -382.70827 -382.70827 -0.19859975 -7.3694936 8.6781442 -1.9044499 -382.70827 0 65500 -382.70827 -382.70827 -0.090670468 -0.078279866 -0.078688209 -0.11504333 -382.70827 0 65501 -382.70827 -382.70827 0.0075101498 0.0042729175 0.0015125453 0.016744987 -382.70827 0 Loop time of 0.456557 on 1 procs for 506 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.43156289 -382.708274092 -382.708274092 Force two-norm initial, final = 3.88368 6.56449e-05 Force max component initial, final = 3.13998 2.11772e-05 Final line search alpha, max atom move = 1 2.11772e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40991 | 0.40991 | 0.40991 | 0.0 | 89.78 Neigh | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.46 Comm | 0.0097518 | 0.0097518 | 0.0097518 | 0.0 | 2.14 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.03413 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 15184 ave 15184 max 15184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15184 Ave neighs/atom = 130.897 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65501 -383.28877 -383.28877 -1930.4476 -2849.3675 48.848654 -2990.824 -383.28877 0 65600 -383.67468 -383.67468 128.71435 292.74037 245.32839 -151.92569 -383.67468 0 65700 -383.67659 -383.67659 -1.5534189 4.4185094 -8.0758732 -1.0028929 -383.67659 0 65800 -383.6766 -383.6766 0.34644772 0.4811867 0.14830833 0.40984812 -383.6766 0 65900 -383.6766 -383.6766 0.00032312667 0.0040496855 -0.0012143612 -0.0018659443 -383.6766 0 66000 -383.6766 -383.6766 7.8626477e-08 5.4403731e-07 1.4094713e-07 -4.4910501e-07 -383.6766 0 66100 -383.6766 -383.6766 4.2235255e-09 -7.2712228e-10 1.1030092e-08 2.3676068e-09 -383.6766 0 66134 -383.6766 -383.6766 8.4825728e-09 9.5031823e-09 1.6625155e-08 -6.8061845e-10 -383.6766 0 Loop time of 0.596685 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.28876875 -383.676598068 -383.676598068 Force two-norm initial, final = 5.34013 2.4103e-11 Force max component initial, final = 3.7229 2.05391e-11 Final line search alpha, max atom move = 1 2.05391e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52476 | 0.52476 | 0.52476 | 0.0 | 87.95 Neigh | 0.01485 | 0.01485 | 0.01485 | 0.0 | 2.49 Comm | 0.012264 | 0.012264 | 0.012264 | 0.0 | 2.06 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.12 Other | | 0.04399 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2245 ave 2245 max 2245 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: 15460 ave 15460 max 15460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15460 Ave neighs/atom = 133.276 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66134 -384.31181 -384.31181 -2431.7625 -3923.313 -155.1672 -3216.8075 -384.31181 0 66200 -384.7535 -384.7535 -295.79714 -133.36338 -366.812 -387.21603 -384.7535 0 66300 -384.76515 -384.76515 -1.7911386 2.5289175 0.07543741 -7.9777706 -384.76515 0 66400 -384.7652 -384.7652 -0.034388301 -0.027164811 -0.10223998 0.026239884 -384.7652 0 66500 -384.7652 -384.7652 -0.018179395 0.098131636 0.00065382065 -0.15332364 -384.7652 0 66600 -384.7652 -384.7652 -3.666241e-07 -3.4283537e-06 2.2562051e-06 7.2276286e-08 -384.7652 0 66700 -384.7652 -384.7652 2.3290074e-08 2.6136322e-08 2.2685044e-08 2.1048854e-08 -384.7652 0 66764 -384.7652 -384.7652 4.9456749e-09 7.4219103e-09 2.7025545e-09 4.7125599e-09 -384.7652 0 Loop time of 0.593483 on 1 procs for 630 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.311806441 -384.765198173 -384.765198173 Force two-norm initial, final = 6.43858 1.16488e-11 Force max component initial, final = 4.84713 9.0927e-12 Final line search alpha, max atom move = 1 9.0927e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52018 | 0.52018 | 0.52018 | 0.0 | 87.65 Neigh | 0.016552 | 0.016552 | 0.016552 | 0.0 | 2.79 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 2.06 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.12 Other | | 0.04374 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 15484 ave 15484 max 15484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15484 Ave neighs/atom = 133.483 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66764 -384.69832 -384.69832 839.14615 -182.86307 813.34309 1886.9584 -384.69832 0 66800 -384.71651 -384.71651 36.685398 6.5996419 84.469389 18.987164 -384.71651 0 66900 -384.72007 -384.72007 -13.10027 -21.969383 -3.5272456 -13.804182 -384.72007 0 67000 -384.72008 -384.72008 0.31629415 0.53249705 0.09800422 0.31838118 -384.72008 0 67100 -384.72008 -384.72008 0.013968023 0.0073112206 0.026744784 0.0078480642 -384.72008 0 67200 -384.72008 -384.72008 2.4826421e-05 5.8655396e-05 -0.00013443425 0.00015025812 -384.72008 0 67300 -384.72008 -384.72008 -3.9738193e-08 -9.4860468e-08 -3.0294991e-08 5.9408809e-09 -384.72008 0 67335 -384.72008 -384.72008 4.0930243e-10 1.554705e-10 5.9702887e-10 4.754079e-10 -384.72008 0 Loop time of 0.527085 on 1 procs for 571 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.698323291 -384.720078334 -384.720078334 Force two-norm initial, final = 2.55547 2.65378e-12 Force max component initial, final = 2.31199 8.29559e-13 Final line search alpha, max atom move = 1 8.29559e-13 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47521 | 0.47521 | 0.47521 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010574 | 0.010574 | 0.010574 | 0.0 | 2.01 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.04052 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 15368 ave 15368 max 15368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15368 Ave neighs/atom = 132.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67335 -385.32548 -385.32548 -1702.4351 -2890.4833 -374.14172 -1842.6802 -385.32548 0 67400 -385.47289 -385.47289 25.809077 54.868969 13.054688 9.5035759 -385.47289 0 67500 -385.47469 -385.47469 -4.5511024 -4.7132905 1.812207 -10.752224 -385.47469 0 67600 -385.47474 -385.47474 -1.0092272 -0.70184695 -1.630252 -0.69558272 -385.47474 0 67700 -385.47474 -385.47474 0.00041747939 -6.9151444e-05 0.0032194727 -0.001897883 -385.47474 0 67800 -385.47474 -385.47474 3.53985e-06 7.4043243e-06 4.1047352e-06 -8.8950946e-07 -385.47474 0 67890 -385.47474 -385.47474 -2.6943567e-08 -4.8689979e-08 -2.6621157e-09 -2.9478606e-08 -385.47474 0 Loop time of 0.512852 on 1 procs for 555 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.325476137 -385.474735585 -385.474735585 Force two-norm initial, final = 4.3589 7.05132e-11 Force max component initial, final = 3.54924 5.96689e-11 Final line search alpha, max atom move = 1 5.96689e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46135 | 0.46135 | 0.46135 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010197 | 0.010197 | 0.010197 | 0.0 | 1.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.12 Other | | 0.04059 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2230 ave 2230 max 2230 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: 15280 ave 15280 max 15280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15280 Ave neighs/atom = 131.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67890 -385.85459 -385.85459 -1787.6122 -2760.6003 -802.7797 -1799.4566 -385.85459 0 67900 -385.9181 -385.9181 -1036.3753 -1181.5883 -1600.3499 -327.18759 -385.9181 0 68000 -385.92837 -385.92837 9.2337271 1.0972181 15.029623 11.574341 -385.92837 0 68100 -385.92841 -385.92841 0.90855042 0.93320745 0.38187467 1.4105691 -385.92841 0 68200 -385.92841 -385.92841 0.010949921 0.023506535 0.0068240219 0.0025192062 -385.92841 0 68300 -385.92841 -385.92841 -1.9846849e-06 3.6509663e-05 -2.548727e-05 -1.6976448e-05 -385.92841 0 68400 -385.92841 -385.92841 -5.2274345e-09 -9.8927374e-09 -1.2267473e-08 6.4779068e-09 -385.92841 0 68421 -385.92841 -385.92841 -1.0110874e-08 -6.1186221e-09 -1.5707641e-09 -2.2643236e-08 -385.92841 0 Loop time of 0.490864 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.85458511 -385.928409625 -385.928409625 Force two-norm initial, final = 4.23213 2.88541e-11 Force max component initial, final = 3.37738 2.76741e-11 Final line search alpha, max atom move = 1 2.76741e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44296 | 0.44296 | 0.44296 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094767 | 0.0094767 | 0.0094767 | 0.0 | 1.93 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.11 Other | | 0.03774 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15300 Ave neighs/atom = 131.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68421 -386.17808 -386.17808 -2073.2219 -2797.291 -1307.3965 -2114.9783 -386.17808 0 68500 -386.26242 -386.26242 0.38422118 43.395499 3.8230024 -46.065838 -386.26242 0 68600 -386.26274 -386.26274 9.8599688 15.715982 8.0420976 5.821827 -386.26274 0 68700 -386.26275 -386.26275 -0.10007711 -0.12524776 -0.09466617 -0.08031741 -386.26275 0 68800 -386.26275 -386.26275 -2.8286148e-07 3.4362398e-05 -1.566858e-05 -1.9542402e-05 -386.26275 0 68900 -386.26275 -386.26275 8.312309e-09 1.7114042e-08 3.9427844e-10 7.428607e-09 -386.26275 0 69000 -386.26275 -386.26275 -1.73584e-10 -7.8887639e-10 -3.0607446e-09 3.328869e-09 -386.26275 0 69049 -386.26275 -386.26275 1.7872373e-09 1.7382212e-09 1.2855045e-09 2.3379863e-09 -386.26275 0 Loop time of 0.577966 on 1 procs for 628 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.17808448 -386.26274593 -386.26274593 Force two-norm initial, final = 4.65875 4.23533e-12 Force max component initial, final = 3.41282 2.84936e-12 Final line search alpha, max atom move = 1 2.84936e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52327 | 0.52327 | 0.52327 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011274 | 0.011274 | 0.011274 | 0.0 | 1.95 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.12 Other | | 0.04261 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15320 ave 15320 max 15320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15320 Ave neighs/atom = 132.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69049 -386.49563 -386.49563 -1980.6764 -2277.6381 -1458.7557 -2205.6355 -386.49563 0 69100 -386.63274 -386.63274 94.85075 125.51675 194.93478 -35.899278 -386.63274 0 69200 -386.6426 -386.6426 -0.42023703 -5.5147684 12.374847 -8.1207894 -386.6426 0 69300 -386.64271 -386.64271 -0.41807476 -1.0006453 1.0788842 -1.3324633 -386.64271 0 69400 -386.64271 -386.64271 0.087795465 -0.050892102 0.14498815 0.16929035 -386.64271 0 69500 -386.64271 -386.64271 1.2112209e-05 1.2453686e-05 4.827643e-05 -2.4393488e-05 -386.64271 0 69600 -386.64271 -386.64271 1.4576555e-08 -4.1141098e-08 -9.6006529e-09 9.4471417e-08 -386.64271 0 69618 -386.64271 -386.64271 -2.103528e-10 4.9854692e-10 1.7073242e-10 -1.3003377e-09 -386.64271 0 Loop time of 0.518146 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.495629387 -386.64271177 -386.64271177 Force two-norm initial, final = 4.36401 5.61492e-12 Force max component initial, final = 2.76989 1.60164e-12 Final line search alpha, max atom move = 1 1.60164e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46891 | 0.46891 | 0.46891 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010038 | 0.010038 | 0.010038 | 0.0 | 1.94 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.12 Other | | 0.03846 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15360 ave 15360 max 15360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15360 Ave neighs/atom = 132.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69618 -386.95583 -386.95583 -2934.3877 -2621.7994 -2283.6142 -3897.7495 -386.95583 0 69700 -387.24933 -387.24933 252.21569 382.97748 174.75409 198.9155 -387.24933 0 69800 -387.25431 -387.25431 0.5586743 1.7872472 1.1607639 -1.2719881 -387.25431 0 69900 -387.25476 -387.25476 -1.2505889 -1.2119099 -0.4207284 -2.1191283 -387.25476 0 70000 -387.25476 -387.25476 -0.0017965562 0.018113953 -0.014281538 -0.0092220828 -387.25476 0 70100 -387.25476 -387.25476 -9.7221836e-08 -4.6279563e-08 4.2768563e-08 -2.8815451e-07 -387.25476 0 70160 -387.25476 -387.25476 9.8892209e-09 1.7447179e-09 1.3650311e-08 1.4272633e-08 -387.25476 0 Loop time of 0.473463 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.955832722 -387.254762115 -387.254762115 Force two-norm initial, final = 6.44315 2.49825e-11 Force max component initial, final = 4.71561 1.72711e-11 Final line search alpha, max atom move = 1 1.72711e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42938 | 0.42938 | 0.42938 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091376 | 0.0091376 | 0.0091376 | 0.0 | 1.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.12 Other | | 0.03431 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15452 ave 15452 max 15452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15452 Ave neighs/atom = 133.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70160 -387.75666 -387.75666 -2083.2444 -1182.2956 -2053.9555 -3013.4822 -387.75666 0 70200 -388.15093 -388.15093 -137.41034 -102.88323 103.03807 -412.38587 -388.15093 0 70300 -388.20774 -388.20774 -3.7269461 72.649895 41.175518 -125.00625 -388.20774 0 70400 -388.20871 -388.20871 -41.434009 -73.266733 -34.834265 -16.201029 -388.20871 0 70500 -388.20875 -388.20875 -1.8565463 -2.2698159 -1.3867728 -1.91305 -388.20875 0 70600 -388.20875 -388.20875 1.0648095e-06 1.8718442e-05 3.0497598e-05 -4.6021612e-05 -388.20875 0 70693 -388.20875 -388.20875 1.15651e-08 9.6293805e-09 2.1273941e-08 3.7919769e-09 -388.20875 0 Loop time of 0.515426 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.756655566 -388.208750699 -388.208750699 Force two-norm initial, final = 4.7931 2.85768e-11 Force max component initial, final = 3.61986 2.53491e-11 Final line search alpha, max atom move = 1 2.53491e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44273 | 0.44273 | 0.44273 | 0.0 | 85.90 Neigh | 0.025228 | 0.025228 | 0.025228 | 0.0 | 4.89 Comm | 0.010786 | 0.010786 | 0.010786 | 0.0 | 2.09 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.11 Other | | 0.03602 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15716 ave 15716 max 15716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15716 Ave neighs/atom = 135.483 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70693 -388.75257 -388.75257 -1618.7953 -605.1149 -1860.931 -2390.34 -388.75257 0 70700 -388.95446 -388.95446 -104.8938 -75.449646 -192.66415 -46.567592 -388.95446 0 70800 -388.98663 -388.98663 -4.8509836 -4.7968124 -1.2928943 -8.4632441 -388.98663 0 70900 -388.98667 -388.98667 -0.014090672 -0.01215214 -0.025366505 -0.0047533707 -388.98667 0 71000 -388.98667 -388.98667 -5.2540428e-09 -6.1674905e-09 -5.3463575e-09 -4.2482805e-09 -388.98667 0 71052 -388.98667 -388.98667 -2.9346832e-09 -2.0383305e-09 -3.3258612e-09 -3.4398579e-09 -388.98667 0 Loop time of 0.342587 on 1 procs for 359 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.752566585 -388.986671316 -388.986671316 Force two-norm initial, final = 3.92603 6.71292e-12 Force max component initial, final = 2.84936 4.10123e-12 Final line search alpha, max atom move = 1 4.10123e-12 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30918 | 0.30918 | 0.30918 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065241 | 0.0065241 | 0.0065241 | 0.0 | 1.90 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.12 Other | | 0.02639 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71052 -388.45915 -388.45915 1197.1425 1020.8614 1244.2252 1326.3407 -388.45915 0 71100 -388.57275 -388.57275 24.584238 3.5141858 21.987555 48.250972 -388.57275 0 71200 -388.57279 -388.57279 0.0067422653 0.0019561877 -0.0022084208 0.020479029 -388.57279 0 71300 -388.57279 -388.57279 -2.0736469e-05 -2.8782641e-05 -1.2148826e-05 -2.1277941e-05 -388.57279 0 71400 -388.57279 -388.57279 -5.3217826e-09 -1.1198422e-08 -1.5395461e-09 -3.2273791e-09 -388.57279 0 71427 -388.57279 -388.57279 9.1089976e-09 1.2888436e-08 -3.0183923e-09 1.7456949e-08 -388.57279 0 Loop time of 0.359034 on 1 procs for 375 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.459152117 -388.572788673 -388.572788673 Force two-norm initial, final = 2.71684 2.66156e-11 Force max component initial, final = 1.57705 2.07559e-11 Final line search alpha, max atom move = 1 2.07559e-11 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3267 | 0.3267 | 0.3267 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067422 | 0.0067422 | 0.0067422 | 0.0 | 1.88 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.13 Other | | 0.02503 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71427 -386.8305 -386.8305 4326.8642 4035.0366 4494.6356 4450.9205 -386.8305 0 71500 -387.16907 -387.16907 -0.38016397 33.486693 -46.238315 11.61113 -387.16907 0 71600 -387.16917 -387.16917 1.3881972 1.5190809 1.2411121 1.4043986 -387.16917 0 71700 -387.16917 -387.16917 -0.42754344 -0.45727912 -0.73582196 -0.08952923 -387.16917 0 71800 -387.16917 -387.16917 -0.023936847 -0.086382608 0.169469 -0.15489693 -387.16917 0 71900 -387.16917 -387.16917 -1.1772546e-06 -1.3729782e-06 -8.3839702e-07 -1.3203885e-06 -387.16917 0 71943 -387.16917 -387.16917 -5.880248e-08 -6.0826429e-08 -4.8842637e-09 -1.1069675e-07 -387.16917 0 Loop time of 0.471441 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.830501226 -387.1691735 -387.1691735 Force two-norm initial, final = 9.11643 1.81448e-10 Force max component initial, final = 5.34972 1.31811e-10 Final line search alpha, max atom move = 1 1.31811e-10 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42784 | 0.42784 | 0.42784 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089431 | 0.0089431 | 0.0089431 | 0.0 | 1.90 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.03398 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71943 -384.88632 -384.88632 7573.2152 7085.6731 7220.1457 8413.8268 -384.88632 0 72000 -385.57858 -385.57858 -1384.4666 -888.90713 -2051.7571 -1212.7356 -385.57858 0 72100 -385.58613 -385.58613 -7.0517881 10.619692 -9.5862001 -22.188856 -385.58613 0 72200 -385.58624 -385.58624 8.7160606 16.184905 3.5838785 6.3793983 -385.58624 0 72300 -385.58625 -385.58625 0.09183768 0.11619218 0.084099627 0.075221231 -385.58625 0 72400 -385.58625 -385.58625 -0.0012196188 0.0015266199 -0.0028043087 -0.0023811677 -385.58625 0 72417 -385.58625 -385.58625 -0.00043947915 -0.00042301143 -0.00042126694 -0.0004741591 -385.58625 0 Loop time of 0.43236 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.886319071 -385.586247999 -385.586247999 Force two-norm initial, final = 15.9512 9.87744e-07 Force max component initial, final = 10.0606 5.65534e-07 Final line search alpha, max atom move = 1 5.65534e-07 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38641 | 0.38641 | 0.38641 | 0.0 | 89.37 Neigh | 0.0028281 | 0.0028281 | 0.0028281 | 0.0 | 0.65 Comm | 0.012171 | 0.012171 | 0.012171 | 0.0 | 2.81 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.03034 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15468 ave 15468 max 15468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15468 Ave neighs/atom = 133.345 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72417 -383.83633 -383.83633 6308.7009 4645.508 5472.1894 8808.4054 -383.83633 0 72500 -384.41275 -384.41275 -441.13018 -971.28167 -436.96231 84.85343 -384.41275 0 72600 -384.42366 -384.42366 8.8275663 -10.188924 4.7450273 31.926596 -384.42366 0 72700 -384.42412 -384.42412 -4.6213056 0.87810803 -9.7411035 -5.0009214 -384.42412 0 72800 -384.42416 -384.42416 -0.10717836 -0.62155356 -0.44989941 0.74991788 -384.42416 0 72900 -384.42416 -384.42416 -0.39200867 -0.35047414 -0.31451855 -0.51103334 -384.42416 0 73000 -384.42416 -384.42416 -0.17614191 -0.27346156 -0.074669589 -0.18029457 -384.42416 0 73100 -384.42416 -384.42416 -0.089021973 -0.056143232 -0.0098224708 -0.20110022 -384.42416 0 73200 -384.42416 -384.42416 0.012604865 0.0045527474 0.017233825 0.016028022 -384.42416 0 73284 -384.42416 -384.42416 0.0042206979 0.0037705958 0.0044800732 0.0044114246 -384.42416 0 Loop time of 0.83806 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.83632888 -384.424162787 -384.424162787 Force two-norm initial, final = 13.9589 1.02785e-05 Force max component initial, final = 10.6459 5.48146e-06 Final line search alpha, max atom move = 1 5.48146e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72073 | 0.72073 | 0.72073 | 0.0 | 86.00 Neigh | 0.024771 | 0.024771 | 0.024771 | 0.0 | 2.96 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 2.23 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.11 Other | | 0.07273 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73284 -383.25776 -383.25776 5111.5832 4180.9331 3556.6 7597.2164 -383.25776 0 73300 -383.53254 -383.53254 -71.735024 -311.65942 -53.856367 150.31072 -383.53254 0 73400 -383.77459 -383.77459 -29.719642 -112.72923 -26.366554 49.936861 -383.77459 0 73500 -383.81856 -383.81856 -11.595767 -72.847013 -31.941298 70.00101 -383.81856 0 73600 -383.81918 -383.81918 9.6575679 9.9837593 5.5500476 13.438897 -383.81918 0 73700 -383.81923 -383.81923 -4.7892513 -7.1794403 -2.9122225 -4.2760911 -383.81923 0 73800 -383.81923 -383.81923 0.0057663732 0.021147355 0.018657149 -0.022505385 -383.81923 0 73900 -383.81923 -383.81923 6.4454017e-05 0.00011703257 -0.0002277919 0.00030412138 -383.81923 0 74000 -383.81923 -383.81923 -2.97428e-08 -3.3548944e-07 -9.9866542e-07 1.2449265e-06 -383.81923 0 74100 -383.81923 -383.81923 2.2851851e-09 1.4804458e-08 -9.9259678e-09 1.9770649e-09 -383.81923 0 74165 -383.81923 -383.81923 -8.1731462e-09 -3.7981969e-09 -1.4127735e-08 -6.5935062e-09 -383.81923 0 Loop time of 0.843213 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.257761375 -383.819233888 -383.819233888 Force two-norm initial, final = 11.6278 2.11611e-11 Force max component initial, final = 9.27633 1.75073e-11 Final line search alpha, max atom move = 1 1.75073e-11 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72462 | 0.72462 | 0.72462 | 0.0 | 85.94 Neigh | 0.03828 | 0.03828 | 0.03828 | 0.0 | 4.54 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 2.19 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.12 Other | | 0.06068 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 93 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74165 -383.21845 -383.21845 3303.1299 2208.8678 2235.2758 5465.2461 -383.21845 0 74200 -383.39092 -383.39092 97.864684 131.51409 96.917812 65.16215 -383.39092 0 74300 -383.41032 -383.41032 -18.529514 -53.424453 30.072056 -32.236145 -383.41032 0 74400 -383.41067 -383.41067 4.5259617 4.1962408 7.5519953 1.8296491 -383.41067 0 74500 -383.41068 -383.41068 -0.029775916 -0.35907657 0.41213345 -0.14238462 -383.41068 0 74600 -383.41068 -383.41068 1.1824269e-05 -0.0017734791 0.004224548 -0.0024155961 -383.41068 0 74700 -383.41068 -383.41068 -1.6198395e-05 3.7211507e-05 -6.3509645e-05 -2.2297047e-05 -383.41068 0 74800 -383.41068 -383.41068 -5.7680908e-08 -3.2825298e-07 -7.9085638e-08 2.342959e-07 -383.41068 0 74898 -383.41068 -383.41068 -3.6948886e-10 -5.0943936e-10 4.2431165e-10 -1.0233389e-09 -383.41068 0 Loop time of 0.677452 on 1 procs for 733 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.218453444 -383.410676564 -383.410676564 Force two-norm initial, final = 7.91335 2.39655e-12 Force max component initial, final = 6.76288 1.26535e-12 Final line search alpha, max atom move = 1 1.26535e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5972 | 0.5972 | 0.5972 | 0.0 | 88.15 Neigh | 0.016214 | 0.016214 | 0.016214 | 0.0 | 2.39 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 2.02 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.11 Other | | 0.04941 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 15036 ave 15036 max 15036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15036 Ave neighs/atom = 129.621 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74898 -382.8474 -382.8474 2875.7572 2205.9334 1429.9022 4991.4361 -382.8474 0 74900 -382.85972 -382.85972 -126.78376 -139.8187 175.04281 -415.57538 -382.85972 0 75000 -383.02663 -383.02663 -1.5382515 11.709455 -54.672032 38.347823 -383.02663 0 75100 -383.0298 -383.0298 -26.833079 -7.8101164 -28.663069 -44.026052 -383.0298 0 75200 -383.02988 -383.02988 0.91690294 5.2424019 9.0295804 -11.521273 -383.02988 0 75300 -383.02988 -383.02988 -0.00027228723 0.00018568306 -0.00084808077 -0.00015446396 -383.02988 0 75386 -383.02988 -383.02988 -6.1406476e-06 -8.1458645e-06 -1.043831e-05 1.6223131e-07 -383.02988 0 Loop time of 0.465713 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.847398863 -383.029884575 -383.029884575 Force two-norm initial, final = 7.09641 1.98939e-08 Force max component initial, final = 6.21234 1.30949e-08 Final line search alpha, max atom move = 1 1.30949e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39511 | 0.39511 | 0.39511 | 0.0 | 84.84 Neigh | 0.020146 | 0.020146 | 0.020146 | 0.0 | 4.33 Comm | 0.010281 | 0.010281 | 0.010281 | 0.0 | 2.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.11 Other | | 0.03954 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2273 ave 2273 max 2273 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75386 -382.40142 -382.40142 2449.7786 2664.8279 864.973 3819.5349 -382.40142 0 75400 -382.48228 -382.48228 -874.97023 -126.05416 -800.61067 -1698.2459 -382.48228 0 75500 -382.53282 -382.53282 38.033552 48.368437 42.742712 22.989506 -382.53282 0 75600 -382.53345 -382.53345 -2.7538188 -3.0916467 5.979308 -11.149118 -382.53345 0 75700 -382.53347 -382.53347 -0.12292987 -0.072517015 0.16765454 -0.46392714 -382.53347 0 75800 -382.53347 -382.53347 -0.10429682 -0.038303813 -0.12123466 -0.15335198 -382.53347 0 75900 -382.53347 -382.53347 -0.018194713 -0.010272305 -0.023818603 -0.020493231 -382.53347 0 76000 -382.53347 -382.53347 -0.0046069741 -0.022823375 0.0012516275 0.0077508255 -382.53347 0 76100 -382.53347 -382.53347 4.1753178e-05 0.0015175272 0.00056495216 -0.0019572198 -382.53347 0 76154 -382.53347 -382.53347 -1.1485009e-06 -2.1955527e-06 1.373654e-06 -2.623604e-06 -382.53347 0 Loop time of 0.688738 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.401421081 -382.53346771 -382.53346771 Force two-norm initial, final = 6.00983 1.58475e-08 Force max component initial, final = 4.78705 4.44618e-09 Final line search alpha, max atom move = 1 4.44618e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62027 | 0.62027 | 0.62027 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013897 | 0.013897 | 0.013897 | 0.0 | 2.02 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.12 Other | | 0.05357 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76154 -381.60587 -381.60587 2623.4375 3550.8416 607.27657 3712.1944 -381.60587 0 76200 -381.83255 -381.83255 281.67121 52.043393 445.90725 347.06297 -381.83255 0 76300 -381.84943 -381.84943 21.554843 37.47241 5.7056527 21.486465 -381.84943 0 76400 -381.85015 -381.85015 -3.499064 -6.8751005 -5.845835 2.2237434 -381.85015 0 76500 -381.85019 -381.85019 -0.12892197 0.26408961 -0.96675904 0.31590353 -381.85019 0 76600 -381.85019 -381.85019 0.0013570781 0.0069530399 -0.0010365331 -0.0018452725 -381.85019 0 76642 -381.85019 -381.85019 4.6885956e-06 0.00015494457 2.5122493e-05 -0.00016600127 -381.85019 0 Loop time of 0.437444 on 1 procs for 488 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.605868329 -381.850185529 -381.850185529 Force two-norm initial, final = 6.69601 2.96055e-07 Force max component initial, final = 4.67418 2.09146e-07 Final line search alpha, max atom move = 1 2.09146e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39226 | 0.39226 | 0.39226 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087645 | 0.0087645 | 0.0087645 | 0.0 | 2.00 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.12 Other | | 0.03579 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76642 -380.82788 -380.82788 2746.7852 3614.2874 537.64955 4088.4187 -380.82788 0 76700 -381.08047 -381.08047 -99.082376 -139.71397 11.613066 -169.14622 -381.08047 0 76800 -381.09917 -381.09917 -24.759298 -43.738297 -6.1368163 -24.40278 -381.09917 0 76900 -381.09946 -381.09946 -3.8472864 -0.84874608 -8.6070549 -2.0860582 -381.09946 0 77000 -381.09946 -381.09946 0.20354259 0.22410337 -0.27170569 0.65823008 -381.09946 0 77100 -381.09946 -381.09946 0.0027679496 0.0028807797 0.0034566677 0.0019664014 -381.09946 0 77200 -381.09946 -381.09946 3.3849262e-08 1.8001541e-08 3.6258984e-08 4.728726e-08 -381.09946 0 77295 -381.09946 -381.09946 6.5991612e-09 4.4608672e-09 5.0767658e-09 1.0259851e-08 -381.09946 0 Loop time of 0.593667 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.82788434 -381.099462226 -381.099462226 Force two-norm initial, final = 7.26375 1.68245e-11 Force max component initial, final = 5.1766 1.30028e-11 Final line search alpha, max atom move = 1 1.30028e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53538 | 0.53538 | 0.53538 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011845 | 0.011845 | 0.011845 | 0.0 | 2.00 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.12 Other | | 0.0456 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77295 -380.12373 -380.12373 2308.2938 2724.1538 263.66072 3937.0668 -380.12373 0 77300 -380.32003 -380.32003 -1342.6392 -1266.4887 -1018.2623 -1743.1665 -380.32003 0 77400 -380.41084 -380.41084 -150.04673 -3.985332 -166.22966 -279.9252 -380.41084 0 77500 -380.41389 -380.41389 -1.1144722 30.571277 -4.8364567 -29.078237 -380.41389 0 77600 -380.41397 -380.41397 -1.2969171 -2.5564355 0.75233803 -2.0866539 -380.41397 0 77700 -380.41398 -380.41398 0.071363775 -0.016508342 0.10494586 0.1256538 -380.41398 0 77800 -380.41398 -380.41398 0.0074647903 -0.012030499 0.021584903 0.012839967 -380.41398 0 77900 -380.41398 -380.41398 0.00037272253 8.669415e-05 0.0005465313 0.00048494215 -380.41398 0 77948 -380.41398 -380.41398 0.00064851172 0.0011022127 0.00033931266 0.00050400985 -380.41398 0 Loop time of 0.574862 on 1 procs for 653 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.123727266 -380.41397796 -380.41397796 Force two-norm initial, final = 6.58419 1.62046e-06 Force max component initial, final = 5.01056 1.41047e-06 Final line search alpha, max atom move = 1 1.41047e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51858 | 0.51858 | 0.51858 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011529 | 0.011529 | 0.011529 | 0.0 | 2.01 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.12 Other | | 0.04396 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77948 -379.7802 -379.7802 2013.0048 2109.1923 197.53736 3732.2848 -379.7802 0 78000 -379.99454 -379.99454 -58.698845 -449.03191 -86.478451 359.41383 -379.99454 0 78100 -380.00602 -380.00602 -46.576914 -0.5530728 -151.6908 12.513129 -380.00602 0 78200 -380.00609 -380.00609 -0.11169015 0.28209739 -0.011360173 -0.60580765 -380.00609 0 78300 -380.00609 -380.00609 -0.039311977 -0.061542413 0.026077242 -0.082470759 -380.00609 0 78400 -380.00609 -380.00609 0.0030951633 0.025280273 -0.0086449478 -0.007349835 -380.00609 0 78493 -380.00609 -380.00609 3.5387904e-06 4.1775056e-05 7.2609093e-05 -0.00010376778 -380.00609 0 Loop time of 0.492405 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.780195187 -380.006090969 -380.006090969 Force two-norm initial, final = 5.9553 3.1673e-07 Force max component initial, final = 4.77901 1.32952e-07 Final line search alpha, max atom move = 1 1.32952e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44184 | 0.44184 | 0.44184 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009944 | 0.009944 | 0.009944 | 0.0 | 2.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.12 Other | | 0.03991 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78493 -379.61842 -379.61842 856.66395 284.03909 -94.973956 2380.9267 -379.61842 0 78500 -379.7569 -379.7569 -51.554929 111.17278 -100.91022 -164.92735 -379.7569 0 78600 -379.78975 -379.78975 -18.443566 4.1937694 -41.689673 -17.834794 -379.78975 0 78700 -379.79042 -379.79042 -4.4702401 -0.10627622 -13.516847 0.21240319 -379.79042 0 78800 -379.79045 -379.79045 1.8156637 3.5683069 1.4221516 0.45653273 -379.79045 0 78900 -379.79045 -379.79045 -0.36507646 0.30631884 -0.9962957 -0.40525251 -379.79045 0 79000 -379.79045 -379.79045 0.002083659 0.0024148264 0.00024616847 0.0035899821 -379.79045 0 79008 -379.79045 -379.79045 -0.0056577435 -0.0052859385 -0.0045807889 -0.007106503 -379.79045 0 Loop time of 0.465771 on 1 procs for 515 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.618415766 -379.790449658 -379.790449658 Force two-norm initial, final = 3.68022 1.29089e-05 Force max component initial, final = 3.06382 9.14177e-06 Final line search alpha, max atom move = 1 9.14177e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42011 | 0.42011 | 0.42011 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092127 | 0.0092127 | 0.0092127 | 0.0 | 1.98 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.13 Other | | 0.03575 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79008 -379.62143 -379.62143 23.603404 -446.39911 -550.40197 1067.6113 -379.62143 0 79100 -379.7916 -379.7916 25.471205 6.8669051 55.771723 13.774986 -379.7916 0 79200 -379.79202 -379.79202 -8.435579 -6.3981358 -14.070439 -4.8381625 -379.79202 0 79300 -379.79202 -379.79202 0.042598742 0.44133809 -0.31079688 -0.0027449843 -379.79202 0 79400 -379.79202 -379.79202 0.066587306 -0.016002317 0.14477259 0.070991645 -379.79202 0 79500 -379.79202 -379.79202 8.4314128e-06 5.1728716e-07 1.1757233e-05 1.3019718e-05 -379.79202 0 79587 -379.79202 -379.79202 -7.3367721e-08 -5.7622994e-08 -1.2762335e-07 -3.4856814e-08 -379.79202 0 Loop time of 0.527465 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.621433939 -379.792020498 -379.792020498 Force two-norm initial, final = 2.47251 1.87052e-10 Force max component initial, final = 1.37769 1.64781e-10 Final line search alpha, max atom move = 1 1.64781e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4755 | 0.4755 | 0.4755 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011224 | 0.011224 | 0.011224 | 0.0 | 2.13 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.12 Other | | 0.04002 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79587 -379.80002 -379.80002 -815.64618 -1310.191 -942.76499 -193.98259 -379.80002 0 79600 -379.93673 -379.93673 -263.98556 -999.20252 528.94591 -321.70007 -379.93673 0 79700 -379.94725 -379.94725 -26.546808 -86.006988 28.20195 -21.835386 -379.94725 0 79800 -379.94737 -379.94737 0.34416457 2.6657371 -1.6396715 0.0064281197 -379.94737 0 79900 -379.94737 -379.94737 -0.24135534 0.22037329 -0.35234401 -0.59209532 -379.94737 0 80000 -379.94737 -379.94737 -0.03308828 -0.020360117 -0.039388476 -0.039516247 -379.94737 0 80080 -379.94737 -379.94737 -0.0011721917 0.0015956159 -0.0020962775 -0.0030159136 -379.94737 0 Loop time of 0.43987 on 1 procs for 493 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.800022898 -379.947367738 -379.947367738 Force two-norm initial, final = 2.62737 7.55197e-06 Force max component initial, final = 1.69199 3.89171e-06 Final line search alpha, max atom move = 1 3.89171e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39681 | 0.39681 | 0.39681 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091856 | 0.0091856 | 0.0091856 | 0.0 | 2.09 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.13 Other | | 0.03321 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80080 -380.11836 -380.11836 -1345.8744 -1845.381 -1213.1823 -979.05999 -380.11836 0 80100 -380.27148 -380.27148 -167.30972 177.6592 -534.59755 -144.99081 -380.27148 0 80200 -380.28529 -380.28529 -113.30815 -167.58201 -238.05326 65.710814 -380.28529 0 80300 -380.28724 -380.28724 -21.112912 -5.7381424 -54.775108 -2.8254848 -380.28724 0 80400 -380.28726 -380.28726 0.34713221 0.40878534 0.19810458 0.43450672 -380.28726 0 80500 -380.28726 -380.28726 -0.0011322351 -0.0058778366 -0.0046370544 0.0071181857 -380.28726 0 80600 -380.28726 -380.28726 -6.6807201e-06 2.6292119e-05 -3.1095992e-06 -4.322468e-05 -380.28726 0 80700 -380.28726 -380.28726 1.3612789e-08 1.8577507e-08 1.6228463e-08 6.0323964e-09 -380.28726 0 80765 -380.28726 -380.28726 5.1570044e-09 6.7321789e-09 3.5955234e-09 5.1433107e-09 -380.28726 0 Loop time of 0.618834 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.118357317 -380.287262659 -380.287262659 Force two-norm initial, final = 3.41045 1.29343e-11 Force max component initial, final = 2.38077 8.66044e-12 Final line search alpha, max atom move = 1 8.66044e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55959 | 0.55959 | 0.55959 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012238 | 0.012238 | 0.012238 | 0.0 | 1.98 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.12 Other | | 0.0461 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80765 -380.54221 -380.54221 -1632.2757 -1970.2161 -1627.8369 -1298.774 -380.54221 0 80800 -380.70691 -380.70691 40.956469 45.174706 10.175234 67.519469 -380.70691 0 80900 -380.72867 -380.72867 59.112799 109.01852 120.32827 -52.008394 -380.72867 0 81000 -380.72928 -380.72928 -0.49256465 1.4157068 -1.996038 -0.89736275 -380.72928 0 81100 -380.72929 -380.72929 -0.29213292 -0.44470838 -0.22908203 -0.20260836 -380.72929 0 81200 -380.72929 -380.72929 0.00090269518 0.00093436364 0.0011006189 0.00067310297 -380.72929 0 81300 -380.72929 -380.72929 1.0506652e-05 -2.2442729e-05 -2.022955e-05 7.4192234e-05 -380.72929 0 81345 -380.72929 -380.72929 -1.3778061e-05 -1.7252559e-05 -1.1738257e-05 -1.2343369e-05 -380.72929 0 Loop time of 0.519834 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.542212927 -380.729285415 -380.729285415 Force two-norm initial, final = 3.87373 3.11216e-08 Force max component initial, final = 2.53283 2.20792e-08 Final line search alpha, max atom move = 1 2.20792e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4688 | 0.4688 | 0.4688 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01048 | 0.01048 | 0.01048 | 0.0 | 2.02 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.13 Other | | 0.03977 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81345 -380.99738 -380.99738 -2015.6242 -2432.6969 -2021.9988 -1592.1768 -380.99738 0 81400 -381.21395 -381.21395 -299.74331 -319.37745 -442.19945 -137.65303 -381.21395 0 81500 -381.26879 -381.26879 -111.57994 -169.7824 -48.951622 -116.00579 -381.26879 0 81600 -381.26941 -381.26941 -3.9519078 -14.335039 7.5561506 -5.076835 -381.26941 0 81700 -381.26942 -381.26942 -0.4541323 -0.53705001 -0.34894804 -0.47639886 -381.26942 0 81800 -381.26942 -381.26942 -0.092376643 -0.089701393 -0.077407799 -0.11002074 -381.26942 0 81900 -381.26942 -381.26942 -0.038351464 -0.11755961 -0.012440821 0.014946036 -381.26942 0 82000 -381.26942 -381.26942 -0.014603655 -0.042978211 -0.0092591574 0.008426404 -381.26942 0 82100 -381.26942 -381.26942 -0.0036422557 -0.0032654778 -0.0042699021 -0.0033913872 -381.26942 0 82111 -381.26942 -381.26942 3.9352773e-05 0.00013668692 -0.00010949547 9.0866869e-05 -381.26942 0 Loop time of 0.717327 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.997378807 -381.269421537 -381.269421537 Force two-norm initial, final = 4.63239 1.34871e-06 Force max component initial, final = 3.11257 3.42557e-07 Final line search alpha, max atom move = 1 3.42557e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62828 | 0.62828 | 0.62828 | 0.0 | 87.59 Neigh | 0.019563 | 0.019563 | 0.019563 | 0.0 | 2.73 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 2.06 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.12 Other | | 0.05364 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82111 -381.58125 -381.58125 -2533.8582 -3606.1591 -2124.5613 -1870.8541 -381.58125 0 82200 -384.30432 -384.30432 1828.3429 2767.8846 423.57496 2293.569 -384.30432 0 82300 -384.63682 -384.63682 86.385419 60.600879 30.176203 168.37918 -384.63682 0 82400 -384.64072 -384.64072 6.086532 5.4280251 -9.2803796 22.11195 -384.64072 0 82500 -384.64075 -384.64075 -0.65153058 -0.48202678 -0.22001048 -1.2525545 -384.64075 0 82600 -384.64076 -384.64076 0.02527189 0.066479377 0.083093646 -0.073757354 -384.64076 0 82700 -384.64076 -384.64076 0.0014958555 0.0023118867 0.0014611708 0.00071450896 -384.64076 0 82800 -384.64076 -384.64076 8.4006903e-06 5.5467408e-05 -3.0325394e-05 6.0056396e-08 -384.64076 0 82852 -384.64076 -384.64076 -9.0163721e-07 -9.5675448e-07 -8.150836e-07 -9.3307354e-07 -384.64076 0 Loop time of 0.703211 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.581253355 -384.640756888 -384.640756888 Force two-norm initial, final = 5.86004 1.96443e-09 Force max component initial, final = 4.57843 1.18701e-09 Final line search alpha, max atom move = 1 1.18701e-09 Iterations, force evaluations = 741 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60932 | 0.60932 | 0.60932 | 0.0 | 86.65 Neigh | 0.024483 | 0.024483 | 0.024483 | 0.0 | 3.48 Comm | 0.015139 | 0.015139 | 0.015139 | 0.0 | 2.15 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.12 Other | | 0.05331 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82852 -384.7382 -384.7382 -1063.2162 -1481.4133 -1022.2864 -685.94883 -384.7382 0 82900 -384.81249 -384.81249 -282.57383 -487.30864 -345.49957 -14.913277 -384.81249 0 83000 -384.81784 -384.81784 -4.8228461 -0.20488066 -19.631505 5.3678478 -384.81784 0 83100 -384.81788 -384.81788 -0.015503665 -0.01785989 -0.013232499 -0.015418607 -384.81788 0 83200 -384.81788 -384.81788 1.1617028e-07 1.3523843e-07 8.8224182e-08 1.2504824e-07 -384.81788 0 83275 -384.81788 -384.81788 -6.19055e-09 -8.4150482e-09 -4.6660844e-09 -5.4905173e-09 -384.81788 0 Loop time of 0.385817 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.738198738 -384.817878051 -384.817878051 Force two-norm initial, final = 2.4918 1.462e-11 Force max component initial, final = 1.83187 1.04029e-11 Final line search alpha, max atom move = 1 1.04029e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34878 | 0.34878 | 0.34878 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076737 | 0.0076737 | 0.0076737 | 0.0 | 1.99 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.12 Other | | 0.02882 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83275 -384.87261 -384.87261 -1004.887 -1292.8202 -536.46895 -1185.3718 -384.87261 0 83300 -384.91833 -384.91833 -3.0497106 10.536564 -128.84049 109.15479 -384.91833 0 83400 -384.9251 -384.9251 -1.4524166 -4.4566505 -0.62399127 0.72339199 -384.9251 0 83500 -384.92511 -384.92511 -0.14070048 -0.10925534 -0.17322941 -0.13961669 -384.92511 0 83600 -384.92511 -384.92511 0.00015270588 5.4914135e-05 0.00026907364 0.00013412987 -384.92511 0 83700 -384.92511 -384.92511 5.9181843e-09 -1.5063829e-09 6.8736906e-09 1.2387245e-08 -384.92511 0 83709 -384.92511 -384.92511 6.7439778e-10 1.7957031e-09 1.4776849e-09 -1.2501947e-09 -384.92511 0 Loop time of 0.403639 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.872613496 -384.925107962 -384.925107962 Force two-norm initial, final = 2.35424 4.70485e-12 Force max component initial, final = 1.59627 2.21673e-12 Final line search alpha, max atom move = 1 2.21673e-12 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36464 | 0.36464 | 0.36464 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082335 | 0.0082335 | 0.0082335 | 0.0 | 2.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.13 Other | | 0.03015 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83709 -384.95827 -384.95827 -538.4225 -699.96467 -90.255902 -825.04694 -384.95827 0 83800 -385.01404 -385.01404 96.512959 374.23531 -212.13431 127.43787 -385.01404 0 83900 -385.01514 -385.01514 -3.1437256 -1.1877105 -2.8530187 -5.3904476 -385.01514 0 84000 -385.01515 -385.01515 -1.0554751 -3.6378739 -1.0756169 1.5470655 -385.01515 0 84100 -385.01515 -385.01515 0.58066203 0.70947806 1.3063036 -0.27379554 -385.01515 0 84200 -385.01515 -385.01515 0.11648168 0.3245793 -0.21563679 0.24050254 -385.01515 0 84300 -385.01515 -385.01515 0.51933329 0.64435217 0.5132986 0.40034911 -385.01515 0 84400 -385.01515 -385.01515 0.41039613 0.39674335 0.44071066 0.39373437 -385.01515 0 84500 -385.01515 -385.01515 0.037839356 0.051226206 0.035282659 0.027009201 -385.01515 0 84600 -385.01515 -385.01515 0.00075939957 -0.0019985128 0.001026115 0.0032505965 -385.01515 0 84700 -385.01515 -385.01515 0.00022143575 0.00032256355 0.00020216738 0.00013957632 -385.01515 0 84800 -385.01515 -385.01515 8.6346883e-07 1.0319422e-06 1.9175426e-07 1.3667101e-06 -385.01515 0 84900 -385.01515 -385.01515 -3.6703651e-09 -5.5840432e-09 -2.6044864e-09 -2.8225657e-09 -385.01515 0 84920 -385.01515 -385.01515 1.2365362e-09 -2.4312779e-09 3.6096709e-09 2.5312157e-09 -385.01515 0 Loop time of 1.10674 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.958268161 -385.01514818 -385.01514818 Force two-norm initial, final = 1.48042 7.37901e-12 Force max component initial, final = 1.01739 4.45157e-12 Final line search alpha, max atom move = 1 4.45157e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99273 | 0.99273 | 0.99273 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 1.97 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.12 Other | | 0.09065 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84920 -385.12364 -385.12364 107.64657 352.70012 113.31691 -143.07732 -385.12364 0 85000 -385.17014 -385.17014 -10.537162 -18.370378 -4.0057708 -9.2353359 -385.17014 0 85100 -385.17047 -385.17047 -0.0066854377 0.0027936131 -0.0022939788 -0.020555947 -385.17047 0 85200 -385.17047 -385.17047 0.00016004431 0.00032745006 -0.00047854639 0.00063122925 -385.17047 0 85300 -385.17047 -385.17047 9.2464173e-09 5.1461156e-09 2.337781e-08 -7.8467415e-10 -385.17047 0 85304 -385.17047 -385.17047 3.2853916e-09 1.5907207e-08 1.0584492e-08 -1.6635524e-08 -385.17047 0 Loop time of 0.350848 on 1 procs for 384 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.123639233 -385.170466906 -385.170466906 Force two-norm initial, final = 0.776136 4.54303e-11 Force max component initial, final = 0.43492 2.05185e-11 Final line search alpha, max atom move = 1 2.05185e-11 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31703 | 0.31703 | 0.31703 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068462 | 0.0068462 | 0.0068462 | 0.0 | 1.95 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.13 Other | | 0.02645 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85304 -385.29248 -385.29248 -398.71925 -96.606407 149.05309 -1248.6044 -385.29248 0 85400 -385.33414 -385.33414 14.776967 19.073665 4.1935268 21.063708 -385.33414 0 85500 -385.33438 -385.33438 -3.5308609 -3.0636325 -1.3761707 -6.1527795 -385.33438 0 85600 -385.33438 -385.33438 -4.6286319 -7.4236774 -1.3032913 -5.158927 -385.33438 0 85700 -385.33439 -385.33439 -0.37229534 -0.23912273 -0.70362902 -0.17413426 -385.33439 0 85800 -385.33439 -385.33439 -0.1167679 -0.092240804 -0.11064765 -0.14741524 -385.33439 0 85900 -385.33439 -385.33439 -0.22813089 -0.090093437 -0.48820125 -0.10609799 -385.33439 0 86000 -385.33439 -385.33439 -0.12378155 -0.16970943 -0.17783178 -0.023803462 -385.33439 0 86100 -385.33439 -385.33439 7.6378644e-07 5.0868026e-06 -1.2838316e-05 1.0042872e-05 -385.33439 0 86200 -385.33439 -385.33439 -3.019526e-08 -8.0199301e-08 -2.4826683e-08 1.4440204e-08 -385.33439 0 86206 -385.33439 -385.33439 -3.7964728e-09 -2.0000434e-09 -2.7459222e-09 -6.6434528e-09 -385.33439 0 Loop time of 0.827021 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.292480194 -385.334393899 -385.334393899 Force two-norm initial, final = 1.65464 1.08711e-11 Force max component initial, final = 1.5398 8.19909e-12 Final line search alpha, max atom move = 1 8.19909e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74779 | 0.74779 | 0.74779 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016822 | 0.016822 | 0.016822 | 0.0 | 2.03 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.12 Other | | 0.06123 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86206 -385.35171 -385.35171 177.55808 1954.2767 -110.39796 -1311.2045 -385.35171 0 86300 -385.40329 -385.40329 -23.583022 -14.206054 -27.675822 -28.86719 -385.40329 0 86400 -385.40432 -385.40432 -4.9958889 -8.4448069 -0.16423954 -6.3786204 -385.40432 0 86500 -385.40432 -385.40432 -0.05218672 -0.06353989 -0.061636685 -0.031383586 -385.40432 0 86541 -385.40432 -385.40432 0.079985927 0.11104244 0.089501283 0.039414059 -385.40432 0 Loop time of 0.306476 on 1 procs for 335 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.351709074 -385.404315993 -385.404315993 Force two-norm initial, final = 2.93378 0.000184323 Force max component initial, final = 2.40729 0.000136168 Final line search alpha, max atom move = 1 0.000136168 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27695 | 0.27695 | 0.27695 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060627 | 0.0060627 | 0.0060627 | 0.0 | 1.98 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.12 Other | | 0.02303 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86541 -384.95752 -384.95752 1806.4777 5420.4684 200.50234 -201.53765 -384.95752 0 86600 -385.03199 -385.03199 -315.33464 -1756.1253 1239.5022 -429.38076 -385.03199 0 86700 -385.85906 -385.85906 -37.180243 -119.13175 7.8964577 -0.30543859 -385.85906 0 86800 -385.86124 -385.86124 -23.363142 -56.413856 66.928819 -80.604389 -385.86124 0 86900 -385.86131 -385.86131 0.051732057 0.21502841 -0.039870046 -0.019962189 -385.86131 0 87000 -385.86131 -385.86131 0.060984299 0.13136835 0.01435411 0.037230438 -385.86131 0 87100 -385.86131 -385.86131 -0.025648043 -0.03960481 -0.039239182 0.0018998617 -385.86131 0 87200 -385.86131 -385.86131 -0.0010116173 -0.0014921834 -0.0015448361 2.1675916e-06 -385.86131 0 87232 -385.86131 -385.86131 2.5905872e-05 -8.7833208e-05 0.00022042076 -5.4869937e-05 -385.86131 0 Loop time of 0.646625 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.957515835 -385.861314664 -385.861314664 Force two-norm initial, final = 6.68276 5.10878e-07 Force max component initial, final = 6.6646 2.65023e-07 Final line search alpha, max atom move = 1 2.65023e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58723 | 0.58723 | 0.58723 | 0.0 | 90.81 Neigh | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Comm | 0.012298 | 0.012298 | 0.012298 | 0.0 | 1.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.14 Other | | 0.0455 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 15708 ave 15708 max 15708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15708 Ave neighs/atom = 135.414 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87232 -385.25817 -385.25817 1296.3533 4095.2637 -159.36988 -46.833872 -385.25817 0 87300 -385.8103 -385.8103 -9.067293 -13.774228 -24.057086 10.629435 -385.8103 0 87400 -385.81072 -385.81072 -0.39643819 -0.44932162 -0.43752677 -0.30246618 -385.81072 0 87500 -385.81072 -385.81072 -0.065031498 0.0016465736 -0.043943769 -0.1527973 -385.81072 0 87600 -385.81072 -385.81072 -0.00066761215 -0.0007694378 -0.00052996335 -0.0007034353 -385.81072 0 87690 -385.81072 -385.81072 3.0519609e-09 -1.4961907e-09 4.1885923e-09 6.4634811e-09 -385.81072 0 Loop time of 0.444453 on 1 procs for 458 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.258170614 -385.81072184 -385.81072184 Force two-norm initial, final = 5.2809 1.27909e-11 Force max component initial, final = 4.91996 7.77451e-12 Final line search alpha, max atom move = 1 7.77451e-12 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39595 | 0.39595 | 0.39595 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081589 | 0.0081589 | 0.0081589 | 0.0 | 1.84 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.11 Other | | 0.03975 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15732 ave 15732 max 15732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15732 Ave neighs/atom = 135.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87690 -383.67732 -383.67732 4452.6862 7194.8838 -460.10415 6623.279 -383.67732 0 87700 -384.20259 -384.20259 221.6998 225.27078 1503.8181 -1063.9895 -384.20259 0 87800 -384.34195 -384.34195 14.469201 28.638836 77.348205 -62.579439 -384.34195 0 87900 -384.34357 -384.34357 -1.2088699 -1.9580884 -2.8631157 1.1945945 -384.34357 0 88000 -384.34357 -384.34357 -0.0036249903 -0.005764185 -0.008136733 0.0030259471 -384.34357 0 88100 -384.34357 -384.34357 5.1526821e-06 5.94613e-06 4.6967515e-06 4.815165e-06 -384.34357 0 88189 -384.34357 -384.34357 1.1757797e-08 1.6336477e-08 1.2303522e-08 6.6333924e-09 -384.34357 0 Loop time of 0.492018 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.677320536 -384.343573278 -384.343573278 Force two-norm initial, final = 12.0031 2.62934e-11 Force max component initial, final = 8.62837 1.97515e-11 Final line search alpha, max atom move = 1 1.97515e-11 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43644 | 0.43644 | 0.43644 | 0.0 | 88.70 Neigh | 0.011288 | 0.011288 | 0.011288 | 0.0 | 2.29 Comm | 0.0094407 | 0.0094407 | 0.0094407 | 0.0 | 1.92 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.11 Other | | 0.03422 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15876 ave 15876 max 15876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15876 Ave neighs/atom = 136.862 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88189 -381.53152 -381.53152 4526.9037 4064.1787 -1487.2039 11003.736 -381.53152 0 88200 -382.4113 -382.4113 -965.22291 -1107.7996 -149.6178 -1638.2513 -382.4113 0 88300 -382.83894 -382.83894 506.06031 952.77426 397.92006 167.48661 -382.83894 0 88400 -383.00309 -383.00309 4.5868179 -14.268269 -119.35215 147.38088 -383.00309 0 88500 -383.01156 -383.01156 -14.414948 -10.569776 -17.415013 -15.260056 -383.01156 0 88600 -383.01182 -383.01182 -15.065896 -15.060873 -2.5428706 -27.593944 -383.01182 0 88700 -383.01183 -383.01183 -0.55944504 2.08811 -0.61742874 -3.1490164 -383.01183 0 88800 -383.01183 -383.01183 0.44379511 0.90089946 -0.29076871 0.72125456 -383.01183 0 88900 -383.01183 -383.01183 -0.053523079 -0.21334298 0.15501445 -0.1022407 -383.01183 0 88942 -383.01183 -383.01183 -0.016502073 -0.012015089 -0.01701769 -0.020473439 -383.01183 0 Loop time of 0.695669 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.531518725 -383.011832898 -383.011832898 Force two-norm initial, final = 14.6429 3.99208e-05 Force max component initial, final = 13.2699 2.43698e-05 Final line search alpha, max atom move = 1 2.43698e-05 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62376 | 0.62376 | 0.62376 | 0.0 | 89.66 Neigh | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.24 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 1.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.12 Other | | 0.0556 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88942 -381.69291 -381.69291 3401.8408 1525.125 -514.23113 9194.6285 -381.69291 0 89000 -382.10092 -382.10092 -61.5886 214.06152 -262.80134 -136.02597 -382.10092 0 89100 -382.10847 -382.10847 13.905301 -27.0714 71.987611 -3.2003089 -382.10847 0 89200 -382.10868 -382.10868 2.6471814 6.2260466 3.8521775 -2.1366799 -382.10868 0 89300 -382.10869 -382.10869 0.040679406 0.073928323 -0.26866062 0.31677052 -382.10869 0 89400 -382.10869 -382.10869 0.043962183 -0.12331907 0.21124093 0.043964689 -382.10869 0 89450 -382.10869 -382.10869 0.0036819517 -0.014982034 0.023127767 0.0029001212 -382.10869 0 Loop time of 0.50019 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.692914819 -382.108691942 -382.108691942 Force two-norm initial, final = 11.6871 3.67005e-05 Force max component initial, final = 11.3187 2.87145e-05 Final line search alpha, max atom move = 1 2.87145e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42624 | 0.42624 | 0.42624 | 0.0 | 85.22 Neigh | 0.026624 | 0.026624 | 0.026624 | 0.0 | 5.32 Comm | 0.010661 | 0.010661 | 0.010661 | 0.0 | 2.13 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.12 Other | | 0.03597 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15008 ave 15008 max 15008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15008 Ave neighs/atom = 129.379 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89450 -381.25582 -381.25582 3520.4664 1784.8377 -43.456191 8820.0177 -381.25582 0 89500 -381.64172 -381.64172 745.13604 1526.9621 406.25026 302.19578 -381.64172 0 89600 -381.65852 -381.65852 -4.8425294 -6.6928628 -3.6062163 -4.2285089 -381.65852 0 89700 -381.65857 -381.65857 -0.95864558 -0.41914866 -1.14785 -1.3089381 -381.65857 0 89800 -381.65857 -381.65857 0.013559683 0.054352814 0.0084731268 -0.022146892 -381.65857 0 89900 -381.65857 -381.65857 1.9399016e-05 2.3832354e-05 2.0923477e-05 1.3441217e-05 -381.65857 0 90000 -381.65857 -381.65857 -4.2553193e-08 -1.1629951e-07 -4.3733963e-08 3.2373895e-08 -381.65857 0 90058 -381.65857 -381.65857 -7.5110113e-09 -5.6609551e-09 -9.0520286e-09 -7.8200501e-09 -381.65857 0 Loop time of 0.56565 on 1 procs for 608 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.255824689 -381.658567969 -381.658567969 Force two-norm initial, final = 11.2907 1.87073e-11 Force max component initial, final = 10.9446 1.13528e-11 Final line search alpha, max atom move = 1 1.13528e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50929 | 0.50929 | 0.50929 | 0.0 | 90.04 Neigh | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.07 Comm | 0.011177 | 0.011177 | 0.011177 | 0.0 | 1.98 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.12 Other | | 0.04402 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14972 ave 14972 max 14972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14972 Ave neighs/atom = 129.069 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90058 -381.26962 -381.26962 1737.8253 63.710726 -273.67894 5423.4442 -381.26962 0 90100 -381.38703 -381.38703 214.94872 1045.7107 -174.41571 -226.44885 -381.38703 0 90200 -381.44845 -381.44845 -42.712064 149.80884 -135.50499 -142.44004 -381.44845 0 90300 -381.44968 -381.44968 -7.0475745 13.519834 -17.977534 -16.685023 -381.44968 0 90400 -381.44972 -381.44972 0.070852681 0.3305948 -0.29604087 0.17800411 -381.44972 0 90500 -381.44972 -381.44972 -0.033023659 -0.063487513 -0.029633241 -0.0059502237 -381.44972 0 90600 -381.44972 -381.44972 -0.005217842 -0.0069034327 -0.010633136 0.0018830423 -381.44972 0 90700 -381.44972 -381.44972 -0.00037659259 -0.00030143019 -0.00074333516 -8.5012422e-05 -381.44972 0 90800 -381.44972 -381.44972 1.2477558e-05 1.1938374e-05 1.3965565e-05 1.1528736e-05 -381.44972 0 90814 -381.44972 -381.44972 2.1013095e-07 4.0504472e-07 1.7469873e-07 5.0649396e-08 -381.44972 0 Loop time of 0.713612 on 1 procs for 756 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.269620786 -381.449722518 -381.449722518 Force two-norm initial, final = 6.89299 1.50256e-09 Force max component initial, final = 6.79918 5.12094e-10 Final line search alpha, max atom move = 1 5.12094e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61531 | 0.61531 | 0.61531 | 0.0 | 86.22 Neigh | 0.029544 | 0.029544 | 0.029544 | 0.0 | 4.14 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 2.09 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.12 Other | | 0.05281 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90814 -381.3537 -381.3537 1546.8244 931.87394 124.03142 3584.568 -381.3537 0 90900 -381.41221 -381.41221 139.06831 113.19649 183.01157 120.99687 -381.41221 0 91000 -381.41256 -381.41256 -0.06338047 1.5344314 1.9684529 -3.6930256 -381.41256 0 91100 -381.41257 -381.41257 -0.0055356009 0.01742816 0.0065913534 -0.040626316 -381.41257 0 91200 -381.41257 -381.41257 -0.007267753 -0.0065165686 -0.0077627134 -0.0075239771 -381.41257 0 91300 -381.41257 -381.41257 -6.7679625e-08 3.6690799e-09 -2.6195243e-07 5.5244481e-08 -381.41257 0 91313 -381.41257 -381.41257 -1.365944e-08 -1.8539985e-08 -9.6976152e-10 -2.1468572e-08 -381.41257 0 Loop time of 0.458101 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.353702251 -381.41257021 -381.41257021 Force two-norm initial, final = 4.76123 5.26906e-11 Force max component initial, final = 4.5313 2.71545e-11 Final line search alpha, max atom move = 1 2.71545e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40837 | 0.40837 | 0.40837 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092993 | 0.0092993 | 0.0092993 | 0.0 | 2.03 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.12 Other | | 0.03979 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249 ave 2249 max 2249 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91313 -381.34502 -381.34502 1975.4509 2318.9329 889.7955 2717.6244 -381.34502 0 91400 -381.39338 -381.39338 -26.59918 -53.60437 22.104369 -48.29754 -381.39338 0 91500 -381.39427 -381.39427 16.996478 27.250573 5.5006288 18.238233 -381.39427 0 91600 -381.39431 -381.39431 -0.52190925 0.015321384 -0.13230203 -1.4487471 -381.39431 0 91700 -381.39431 -381.39431 -0.0065134038 -0.041126784 0.032232287 -0.010645714 -381.39431 0 91800 -381.39431 -381.39431 0.00083829818 0.0006038421 0.00097907246 0.00093197999 -381.39431 0 91900 -381.39431 -381.39431 -1.872472e-07 -8.0337147e-07 -1.4896923e-06 1.7313222e-06 -381.39431 0 91903 -381.39431 -381.39431 4.2938854e-07 -2.6570404e-06 -1.1647683e-06 5.1099743e-06 -381.39431 0 Loop time of 0.542026 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.345024614 -381.394314717 -381.394314717 Force two-norm initial, final = 4.71412 7.51825e-09 Force max component initial, final = 3.44767 6.49489e-09 Final line search alpha, max atom move = 1 6.49489e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48956 | 0.48956 | 0.48956 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010926 | 0.010926 | 0.010926 | 0.0 | 2.02 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.12 Other | | 0.0408 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91903 -381.16341 -381.16341 2305.2635 2942.5807 1847.1405 2126.0691 -381.16341 0 92000 -381.22385 -381.22385 -48.523307 5.7856848 -48.322612 -103.03299 -381.22385 0 92100 -381.22394 -381.22394 -1.559965 0.42793547 -3.6837559 -1.4240745 -381.22394 0 92200 -381.22394 -381.22394 -0.39650344 -0.46233372 -0.55600456 -0.17117205 -381.22394 0 92300 -381.22394 -381.22394 -0.0098554743 0.0037351379 0.0092984 -0.042599961 -381.22394 0 92400 -381.22394 -381.22394 -0.00018143142 0.00027280697 -0.00010525208 -0.00071184914 -381.22394 0 92500 -381.22394 -381.22394 -1.3284745e-05 -1.7307881e-05 -1.5138677e-05 -7.4076753e-06 -381.22394 0 92584 -381.22394 -381.22394 -4.709709e-07 -6.0321355e-07 -3.9585402e-07 -4.1384514e-07 -381.22394 0 Loop time of 0.619696 on 1 procs for 681 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.163407629 -381.223941814 -381.223941814 Force two-norm initial, final = 5.22812 1.08589e-09 Force max component initial, final = 3.74851 7.7031e-10 Final line search alpha, max atom move = 1 7.7031e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55863 | 0.55863 | 0.55863 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 2.02 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.12 Other | | 0.04764 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92584 -380.738 -380.738 2191.2515 2707.0979 2054.147 1812.5095 -380.738 0 92600 -380.83617 -380.83617 -2.8697876 -7.88074 -96.963888 96.235266 -380.83617 0 92700 -380.85005 -380.85005 -52.950507 1.3147856 -49.73024 -110.43607 -380.85005 0 92800 -380.85049 -380.85049 -0.79986307 -5.6068522 4.1779253 -0.97066239 -380.85049 0 92900 -380.85049 -380.85049 2.3223749 3.2208845 1.6598209 2.0864195 -380.85049 0 93000 -380.85049 -380.85049 -7.2250638e-06 -1.3094294e-05 -4.1038869e-05 3.2457972e-05 -380.85049 0 93100 -380.85049 -380.85049 5.8226653e-08 4.8964799e-08 1.040797e-07 2.1635463e-08 -380.85049 0 93111 -380.85049 -380.85049 -8.0073461e-09 1.1578588e-09 -2.0576811e-08 -4.6030858e-09 -380.85049 0 Loop time of 0.470896 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.738004229 -380.850493162 -380.850493162 Force two-norm initial, final = 5.03969 3.46865e-11 Force max component initial, final = 3.46297 2.64099e-11 Final line search alpha, max atom move = 1 2.64099e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42396 | 0.42396 | 0.42396 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095942 | 0.0095942 | 0.0095942 | 0.0 | 2.04 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.13 Other | | 0.03663 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93111 -380.20819 -380.20819 2409.1883 2685.1821 2234.1152 2308.2677 -380.20819 0 93200 -380.37984 -380.37984 25.743281 65.071194 -0.015843122 12.174493 -380.37984 0 93300 -380.3817 -380.3817 -23.851152 5.5662405 -36.697648 -40.42205 -380.3817 0 93400 -380.38185 -380.38185 -0.61632914 -2.4205788 -0.54176967 1.1133611 -380.38185 0 93500 -380.38185 -380.38185 0.01153211 -0.0025761604 0.043730023 -0.0065575319 -380.38185 0 93600 -380.38185 -380.38185 0.014927843 0.025154371 0.011538813 0.008090346 -380.38185 0 93700 -380.38185 -380.38185 4.2852609e-05 3.5938085e-05 6.2782331e-05 2.9837412e-05 -380.38185 0 93800 -380.38185 -380.38185 1.1101338e-06 -3.9494334e-06 3.9674795e-06 3.3123553e-06 -380.38185 0 93849 -380.38185 -380.38185 -5.7504323e-08 1.2666277e-07 3.2207923e-07 -6.2125496e-07 -380.38185 0 Loop time of 0.650978 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.20819414 -380.38185121 -380.38185121 Force two-norm initial, final = 5.60526 9.41799e-10 Force max component initial, final = 3.44915 7.99139e-10 Final line search alpha, max atom move = 1 7.99139e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58657 | 0.58657 | 0.58657 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013113 | 0.013113 | 0.013113 | 0.0 | 2.01 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.12 Other | | 0.05038 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93849 -379.74517 -379.74517 2105.5725 1882.4552 1948.7348 2485.5275 -379.74517 0 93900 -379.91333 -379.91333 116.02832 -28.515018 147.63483 228.96515 -379.91333 0 94000 -379.9165 -379.9165 -10.04622 -3.9626909 -10.426665 -15.749304 -379.9165 0 94100 -379.91651 -379.91651 -0.38729109 -0.30414494 0.019332751 -0.87706108 -379.91651 0 94200 -379.91651 -379.91651 -0.17605853 0.01132699 -0.21605413 -0.32344846 -379.91651 0 94300 -379.91651 -379.91651 0.014426646 0.031176364 0.0033278312 0.0087757425 -379.91651 0 94400 -379.91651 -379.91651 0.00011858386 2.4192875e-05 0.00046516422 -0.00013360553 -379.91651 0 94406 -379.91651 -379.91651 -6.6718301e-07 -2.9217213e-05 8.4804456e-05 -5.7588793e-05 -379.91651 0 Loop time of 0.505425 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.745170951 -379.916505367 -379.916505367 Force two-norm initial, final = 5.07704 1.72953e-07 Force max component initial, final = 3.20771 1.09818e-07 Final line search alpha, max atom move = 1 1.09818e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45582 | 0.45582 | 0.45582 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010133 | 0.010133 | 0.010133 | 0.0 | 2.00 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.12 Other | | 0.03876 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94406 -379.39373 -379.39373 1506.6592 998.65794 1476.2575 2045.0621 -379.39373 0 94500 -379.58674 -379.58674 228.89026 330.25999 131.04766 225.36313 -379.58674 0 94600 -379.59068 -379.59068 -8.4431916 -27.35199 21.708884 -19.686469 -379.59068 0 94700 -379.59086 -379.59086 -0.81883842 0.74383427 -2.774545 -0.42580458 -379.59086 0 94800 -379.59087 -379.59087 0.11618975 0.22382563 0.013194624 0.11154899 -379.59087 0 94900 -379.59087 -379.59087 0.18018537 0.2238184 -0.096187747 0.41292546 -379.59087 0 95000 -379.59087 -379.59087 0.060678606 -0.079721426 0.17711537 0.084641872 -379.59087 0 95100 -379.59087 -379.59087 0.050116961 -0.023866037 0.10738476 0.066832159 -379.59087 0 95200 -379.59087 -379.59087 -8.1445497e-05 0.0023949572 -0.004226375 0.0015870813 -379.59087 0 95300 -379.59087 -379.59087 6.7292015e-07 -1.3765855e-05 3.0130542e-05 -1.4345926e-05 -379.59087 0 95335 -379.59087 -379.59087 8.3902857e-07 -1.5852558e-05 5.2061773e-06 1.3163466e-05 -379.59087 0 Loop time of 0.811591 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.393733473 -379.590871688 -379.590871688 Force two-norm initial, final = 3.98364 3.36337e-08 Force max component initial, final = 2.64851 2.04545e-08 Final line search alpha, max atom move = 1 2.04545e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72998 | 0.72998 | 0.72998 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 2.06 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.12 Other | | 0.06374 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95335 -379.36131 -379.36131 486.84535 -19.159607 937.54377 542.1519 -379.36131 0 95400 -379.55973 -379.55973 -38.123065 -38.633956 -148.82171 73.08647 -379.55973 0 95500 -379.57369 -379.57369 79.427618 147.42164 50.963656 39.897561 -379.57369 0 95600 -379.5742 -379.5742 -12.393698 -9.7020887 -6.3578109 -21.121193 -379.5742 0 95700 -379.57422 -379.57422 0.039214702 0.061350883 0.009521576 0.046771648 -379.57422 0 95800 -379.57422 -379.57422 -0.0042121701 -0.0020686572 -0.003770254 -0.0067975991 -379.57422 0 95900 -379.57422 -379.57422 3.148194e-05 2.9178728e-05 5.1840837e-05 1.3426255e-05 -379.57422 0 95938 -379.57422 -379.57422 -1.8978644e-06 -2.231998e-06 -8.8883706e-08 -3.3727114e-06 -379.57422 0 Loop time of 0.541407 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.361305822 -379.574224154 -379.574224154 Force two-norm initial, final = 2.3131 5.23551e-09 Force max component initial, final = 1.21153 4.35783e-09 Final line search alpha, max atom move = 1 4.35783e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48983 | 0.48983 | 0.48983 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010649 | 0.010649 | 0.010649 | 0.0 | 1.97 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.12 Other | | 0.04017 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95938 -379.60784 -379.60784 -447.2008 -759.31946 270.49572 -852.77866 -379.60784 0 96000 -379.75594 -379.75594 -175.44328 -47.234269 -335.32491 -143.77066 -379.75594 0 96100 -379.75882 -379.75882 -3.4209364 -0.064872775 4.8293723 -15.027309 -379.75882 0 96200 -379.75891 -379.75891 -9.4533893 -9.7668274 -12.971538 -5.6218028 -379.75891 0 96300 -379.75892 -379.75892 0.022943324 0.10907075 0.0066184777 -0.046859253 -379.75892 0 96400 -379.75892 -379.75892 -0.0005844817 -0.00050495021 -0.00061679069 -0.00063170421 -379.75892 0 96500 -379.75892 -379.75892 -8.6829959e-07 -2.6413608e-06 -3.8294957e-06 3.8659576e-06 -379.75892 0 96592 -379.75892 -379.75892 5.5385134e-09 1.6043398e-08 1.1970496e-09 -6.2490778e-10 -379.75892 0 Loop time of 0.577066 on 1 procs for 654 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.607838489 -379.758917347 -379.758917347 Force two-norm initial, final = 2.29683 2.25114e-11 Force max component initial, final = 1.0993 2.06389e-11 Final line search alpha, max atom move = 1 2.06389e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52077 | 0.52077 | 0.52077 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011553 | 0.011553 | 0.011553 | 0.0 | 2.00 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.13 Other | | 0.04388 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96592 -379.92161 -379.92161 -1327.1888 -1845.8788 -104.50816 -2031.1794 -379.92161 0 96600 -380.03876 -380.03876 162.35484 -586.01557 878.53955 194.54054 -380.03876 0 96700 -380.07362 -380.07362 6.670699 9.1414313 -6.2916149 17.162281 -380.07362 0 96800 -380.07374 -380.07374 5.9526889 4.6203616 4.470542 8.7671631 -380.07374 0 96900 -380.07374 -380.07374 -0.018611453 -0.026112667 0.0061021829 -0.035823873 -380.07374 0 97000 -380.07374 -380.07374 -7.2722594e-05 -0.00044521045 0.00011630133 0.00011074133 -380.07374 0 97100 -380.07374 -380.07374 4.1841742e-09 1.0747552e-08 -3.089506e-09 4.8944763e-09 -380.07374 0 97132 -380.07374 -380.07374 5.8139808e-10 8.3156895e-12 1.5352625e-09 2.0061601e-10 -380.07374 0 Loop time of 0.475098 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.921610831 -380.073740561 -380.073740561 Force two-norm initial, final = 3.84911 2.43306e-12 Force max component initial, final = 2.61337 1.96781e-12 Final line search alpha, max atom move = 1 1.96781e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42966 | 0.42966 | 0.42966 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009414 | 0.009414 | 0.009414 | 0.0 | 1.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.11 Other | | 0.03539 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97132 -379.90953 -379.90953 329.24149 -315.25386 148.17296 1154.8054 -379.90953 0 97200 -379.94172 -379.94172 -92.627882 -92.691491 -54.601568 -130.59059 -379.94172 0 97300 -379.94254 -379.94254 0.21141829 0.77448112 0.79633026 -0.93655649 -379.94254 0 97400 -379.94254 -379.94254 0.023215985 0.0049778471 0.064316895 0.0003532139 -379.94254 0 97500 -379.94254 -379.94254 -0.00033167877 -0.00023718402 -0.00030448252 -0.00045336977 -379.94254 0 97600 -379.94254 -379.94254 7.6132205e-09 1.1914232e-08 4.3918834e-09 6.5335467e-09 -379.94254 0 97625 -379.94254 -379.94254 -1.4789045e-08 -5.1060127e-09 -1.0413097e-08 -2.8848024e-08 -379.94254 0 Loop time of 0.436035 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.909530454 -379.942540772 -379.942540772 Force two-norm initial, final = 1.73694 4.10788e-11 Force max component initial, final = 1.4801 3.69585e-11 Final line search alpha, max atom move = 1 3.69585e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39331 | 0.39331 | 0.39331 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091231 | 0.0091231 | 0.0091231 | 0.0 | 2.09 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.12 Other | | 0.033 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97625 -380.2546 -380.2546 -1788.9024 -2556.1084 -397.47875 -2413.12 -380.2546 0 97700 -380.45206 -380.45206 282.6231 414.4539 214.42555 218.98986 -380.45206 0 97800 -380.45746 -380.45746 -4.4553498 42.575579 -3.2281205 -52.713508 -380.45746 0 97900 -380.45777 -380.45777 0.49879708 0.54340962 0.47335853 0.47962308 -380.45777 0 98000 -380.45777 -380.45777 0.00100722 0.00068049467 0.0018830086 0.00045815689 -380.45777 0 98100 -380.45777 -380.45777 0.00049553012 0.00061264754 0.00043521471 0.00043872811 -380.45777 0 98200 -380.45777 -380.45777 5.4013657e-08 1.4605064e-07 -4.0176495e-08 5.6166831e-08 -380.45777 0 98300 -380.45777 -380.45777 -2.5219906e-09 -3.1620883e-09 -1.7109538e-09 -2.6929296e-09 -380.45777 0 98328 -380.45777 -380.45777 1.372421e-09 1.6118325e-09 2.1142981e-09 3.9113234e-10 -380.45777 0 Loop time of 0.631646 on 1 procs for 703 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.254595636 -380.4577694 -380.4577694 Force two-norm initial, final = 4.75389 5.51525e-12 Force max component initial, final = 3.2793 2.69679e-12 Final line search alpha, max atom move = 1 2.69679e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56791 | 0.56791 | 0.56791 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01455 | 0.01455 | 0.01455 | 0.0 | 2.30 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.04831 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98328 -380.89254 -380.89254 -1939.7369 -2353.4187 -618.89556 -2846.8964 -380.89254 0 98400 -381.10927 -381.10927 2.813414 -74.242191 25.99324 56.689194 -381.10927 0 98500 -381.11613 -381.11613 -8.2013763 -22.369724 -18.214957 15.980552 -381.11613 0 98600 -381.11619 -381.11619 3.392816 6.4417043 0.51029594 3.2264478 -381.11619 0 98700 -381.11619 -381.11619 -0.10344344 -0.12007993 -0.089727058 -0.10052332 -381.11619 0 98800 -381.11619 -381.11619 -0.00045991814 -0.0005065324 -0.0009516109 7.8388878e-05 -381.11619 0 98900 -381.11619 -381.11619 1.5047908e-06 1.8092796e-06 4.5331571e-07 2.2517772e-06 -381.11619 0 99000 -381.11619 -381.11619 -2.8293729e-08 -2.1628302e-08 -2.5787005e-08 -3.7465879e-08 -381.11619 0 99040 -381.11619 -381.11619 2.7584789e-10 -7.8749028e-10 -2.9712429e-09 4.5862768e-09 -381.11619 0 Loop time of 0.659841 on 1 procs for 712 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.892544007 -381.116189495 -381.116189495 Force two-norm initial, final = 4.94253 1.06592e-11 Force max component initial, final = 3.63154 5.84924e-12 Final line search alpha, max atom move = 1 5.84924e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58725 | 0.58725 | 0.58725 | 0.0 | 89.00 Neigh | 0.0088396 | 0.0088396 | 0.0088396 | 0.0 | 1.34 Comm | 0.013467 | 0.013467 | 0.013467 | 0.0 | 2.04 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.12 Other | | 0.04936 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14996 ave 14996 max 14996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14996 Ave neighs/atom = 129.276 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99040 -381.57983 -381.57983 -2005.5645 -2316.7765 -847.20143 -2852.7155 -381.57983 0 99100 -381.82639 -381.82639 -17.458858 65.284516 65.208313 -182.8694 -381.82639 0 99200 -381.84231 -381.84231 -4.1272069 -6.3997431 3.6924955 -9.674373 -381.84231 0 99300 -381.84236 -381.84236 -0.92583173 -2.3041897 -1.0721483 0.59884284 -381.84236 0 99400 -381.84236 -381.84236 0.35081499 0.47829005 -0.10107036 0.67522528 -381.84236 0 99500 -381.84236 -381.84236 -0.071406161 -0.14656931 -0.027946916 -0.039702259 -381.84236 0 99600 -381.84236 -381.84236 -0.023911781 0.02384675 -0.14437587 0.048793771 -381.84236 0 99634 -381.84236 -381.84236 -0.0045336695 -0.011707837 -0.014050312 0.012157141 -381.84236 0 Loop time of 0.560032 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.579826638 -381.84236447 -381.84236447 Force two-norm initial, final = 4.8792 3.73434e-05 Force max component initial, final = 3.61562 1.77058e-05 Final line search alpha, max atom move = 1 1.77058e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49692 | 0.49692 | 0.49692 | 0.0 | 88.73 Neigh | 0.0090945 | 0.0090945 | 0.0090945 | 0.0 | 1.62 Comm | 0.011849 | 0.011849 | 0.011849 | 0.0 | 2.12 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.13 Other | | 0.0413 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99634 -382.22959 -382.22959 -1774.5519 -1874.1639 -724.48989 -2725.002 -382.22959 0 99700 -383.89975 -383.89975 3364.0763 2133.1139 3221.9523 4737.1627 -383.89975 0 99800 -384.96782 -384.96782 -711.41005 -1431.523 -148.60658 -554.10056 -384.96782 0 99900 -384.98512 -384.98512 7.48076 11.634298 7.3243326 3.4836494 -384.98512 0 100000 -384.98559 -384.98559 0.24195022 0.1909552 0.26540203 0.26949344 -384.98559 0 100068 -384.98559 -384.98559 -0.0078429216 -0.0081215163 -0.0073986826 -0.0080085658 -384.98559 0 Loop time of 0.42507 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.229588736 -384.985591851 -384.985591851 Force two-norm initial, final = 4.32316 1.72035e-05 Force max component initial, final = 3.4317 1.01204e-05 Final line search alpha, max atom move = 1 1.01204e-05 Iterations, force evaluations = 434 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35887 | 0.35887 | 0.35887 | 0.0 | 84.43 Neigh | 0.025934 | 0.025934 | 0.025934 | 0.0 | 6.10 Comm | 0.0092938 | 0.0092938 | 0.0092938 | 0.0 | 2.19 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.11 Other | | 0.03037 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 131.31 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100068 -385.39316 -385.39316 -2036.685 -3031.9454 -896.81326 -2181.2965 -385.39316 0 100100 -385.49447 -385.49447 -262.9539 -636.65587 154.0172 -306.22304 -385.49447 0 100200 -385.49972 -385.49972 -2.2628419 -5.3268918 0.31892337 -1.7805572 -385.49972 0 100300 -385.49974 -385.49974 0.019951693 0.046557272 -0.005314872 0.018612679 -385.49974 0 100400 -385.49974 -385.49974 0.0010698775 0.003034047 0.0022060055 -0.00203042 -385.49974 0 100500 -385.49974 -385.49974 2.7571518e-08 3.8302183e-08 1.1588128e-08 3.2824242e-08 -385.49974 0 100600 -385.49974 -385.49974 -1.6650845e-08 -2.3016099e-08 -1.2556043e-08 -1.4380393e-08 -385.49974 0 100697 -385.49974 -385.49974 5.5049686e-09 6.2737326e-09 3.2972945e-10 9.9114439e-09 -385.49974 0 Loop time of 0.58499 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.393158398 -385.499735034 -385.499735034 Force two-norm initial, final = 4.80157 1.52722e-11 Force max component initial, final = 3.72508 1.21623e-11 Final line search alpha, max atom move = 1 1.21623e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52887 | 0.52887 | 0.52887 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 1.92 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.11 Other | | 0.04414 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100697 -385.75069 -385.75069 -2019.927 -2677.7814 -918.04445 -2463.9552 -385.75069 0 100700 -385.75997 -385.75997 1810.4889 2878.9011 284.7771 2267.7886 -385.75997 0 100800 -385.83209 -385.83209 -8.487545 -2.7903381 -9.3127215 -13.359576 -385.83209 0 100900 -385.8321 -385.8321 -0.50738105 -0.65544895 -0.23732688 -0.62936732 -385.8321 0 101000 -385.8321 -385.8321 -0.49877995 -0.041207278 -0.58051118 -0.8746214 -385.8321 0 101100 -385.8321 -385.8321 0.00043716644 0.00060719932 0.00011765163 0.00058664837 -385.8321 0 101155 -385.8321 -385.8321 -7.490474e-05 -8.9900293e-05 -7.4543012e-05 -6.0270914e-05 -385.8321 0 Loop time of 0.433011 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.750694853 -385.832096365 -385.832096365 Force two-norm initial, final = 4.67073 1.83703e-07 Force max component initial, final = 3.27725 1.09831e-07 Final line search alpha, max atom move = 1 1.09831e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39276 | 0.39276 | 0.39276 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083985 | 0.0083985 | 0.0083985 | 0.0 | 1.94 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.11 Other | | 0.03126 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15276 Ave neighs/atom = 131.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101155 -386.01742 -386.01742 -1723.4378 -2289.7198 -718.4246 -2162.1691 -386.01742 0 101200 -386.10601 -386.10601 -60.540514 -10.071483 25.302098 -196.85216 -386.10601 0 101300 -386.1071 -386.1071 1.8142461 2.099583 1.7885444 1.5546108 -386.1071 0 101400 -386.10712 -386.10712 -0.10627193 -0.91121115 0.97399242 -0.38159707 -386.10712 0 101500 -386.10712 -386.10712 -0.37877541 -0.39236979 -0.46767472 -0.27628171 -386.10712 0 101600 -386.10712 -386.10712 -6.7923906e-05 -8.6162583e-05 -4.2868304e-05 -7.4740832e-05 -386.10712 0 101655 -386.10712 -386.10712 2.9057421e-10 -4.1224705e-09 -1.0734777e-07 1.1234196e-07 -386.10712 0 Loop time of 0.469806 on 1 procs for 500 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.017424007 -386.107117706 -386.107117706 Force two-norm initial, final = 4.04699 2.19411e-10 Force max component initial, final = 2.79316 1.36976e-10 Final line search alpha, max atom move = 1 1.36976e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42542 | 0.42542 | 0.42542 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090115 | 0.0090115 | 0.0090115 | 0.0 | 1.92 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.11 Other | | 0.03475 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15316 ave 15316 max 15316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15316 Ave neighs/atom = 132.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101655 -386.32189 -386.32189 -1550.7366 -1318.6373 -956.05935 -2377.5132 -386.32189 0 101700 -386.47535 -386.47535 2.9776738 62.885602 -51.75536 -2.1972207 -386.47535 0 101800 -386.48572 -386.48572 -58.097732 -1.1472039 -117.40352 -55.742472 -386.48572 0 101900 -386.48628 -386.48628 1.894614 5.5887206 0.71767034 -0.622549 -386.48628 0 102000 -386.48628 -386.48628 0.00086051223 0.0071243088 -0.0078955278 0.0033527556 -386.48628 0 102100 -386.48628 -386.48628 -8.0057607e-09 -3.1846275e-08 4.819957e-08 -4.0370577e-08 -386.48628 0 102196 -386.48628 -386.48628 -2.1754607e-09 -3.2599509e-09 1.4552873e-09 -4.7217183e-09 -386.48628 0 Loop time of 0.499499 on 1 procs for 541 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.321885232 -386.486275624 -386.486275624 Force two-norm initial, final = 3.64422 1.03404e-11 Force max component initial, final = 2.89101 5.74903e-12 Final line search alpha, max atom move = 1 5.74903e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44826 | 0.44826 | 0.44826 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095098 | 0.0095098 | 0.0095098 | 0.0 | 1.90 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.14 Other | | 0.04094 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15360 ave 15360 max 15360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15360 Ave neighs/atom = 132.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102196 -386.85043 -386.85043 -2390.6091 -2080.62 -1439.0349 -3652.1723 -386.85043 0 102200 -386.95854 -386.95854 -1445.6724 -6866.0885 954.95738 1574.1138 -386.95854 0 102300 -387.15865 -387.15865 76.361604 120.19266 57.979918 50.912235 -387.15865 0 102400 -387.16076 -387.16076 83.438041 184.3967 62.219261 3.6981562 -387.16076 0 102500 -387.1609 -387.1609 -0.0045278497 0.0011940282 -0.0052089494 -0.009568628 -387.1609 0 102600 -387.1609 -387.1609 -3.402194e-07 6.4181035e-06 -3.3806582e-06 -4.0581036e-06 -387.1609 0 102700 -387.1609 -387.1609 2.5789574e-09 1.3484222e-09 4.7030438e-09 1.6854062e-09 -387.1609 0 102708 -387.1609 -387.1609 1.4544745e-08 1.7477988e-08 6.7387083e-09 1.9417538e-08 -387.1609 0 Loop time of 0.482774 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.850429863 -387.160899647 -387.160899647 Force two-norm initial, final = 5.51845 3.27381e-11 Force max component initial, final = 4.41521 2.35126e-11 Final line search alpha, max atom move = 1 2.35126e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42259 | 0.42259 | 0.42259 | 0.0 | 87.53 Neigh | 0.015093 | 0.015093 | 0.015093 | 0.0 | 3.13 Comm | 0.010009 | 0.010009 | 0.010009 | 0.0 | 2.07 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.11 Other | | 0.03444 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102708 -387.66902 -387.66902 -1178.6923 602.12492 -1100.3436 -3037.8583 -387.66902 0 102800 -388.19496 -388.19496 6.7967098 198.74247 31.705931 -210.05827 -388.19496 0 102900 -388.202 -388.202 3.5120411 14.008444 9.8205429 -13.292863 -388.202 0 103000 -388.20202 -388.20202 0.091303943 0.063351376 -0.50311329 0.71367374 -388.20202 0 103100 -388.20202 -388.20202 -0.00010003644 -0.0013357149 0.00046023676 0.00057536884 -388.20202 0 103200 -388.20202 -388.20202 -1.7154182e-07 -1.6065117e-07 -1.8382513e-07 -1.7014916e-07 -388.20202 0 103294 -388.20202 -388.20202 2.2116104e-10 3.0307477e-10 -1.8689805e-10 5.473064e-10 -388.20202 0 Loop time of 0.581611 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.669022916 -388.202020521 -388.202020521 Force two-norm initial, final = 4.17959 1.46338e-12 Force max component initial, final = 3.64284 6.59072e-13 Final line search alpha, max atom move = 1 6.59072e-13 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50277 | 0.50277 | 0.50277 | 0.0 | 86.44 Neigh | 0.023366 | 0.023366 | 0.023366 | 0.0 | 4.02 Comm | 0.011783 | 0.011783 | 0.011783 | 0.0 | 2.03 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.11 Other | | 0.04297 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 15956 ave 15956 max 15956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15956 Ave neighs/atom = 137.552 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103294 -388.44736 -388.44736 -530.53029 -5.5643855 -716.3381 -869.68838 -388.44736 0 103300 -388.59833 -388.59833 406.45401 84.043121 596.98379 538.33513 -388.59833 0 103400 -388.60808 -388.60808 5.3918453 1.6853651 7.8225496 6.6676213 -388.60808 0 103500 -388.60808 -388.60808 0.041736501 0.13773264 0.035465466 -0.047988605 -388.60808 0 103600 -388.60808 -388.60808 0.012461164 0.011982861 0.02340818 0.0019924494 -388.60808 0 103700 -388.60808 -388.60808 -3.1646015e-06 -6.1282525e-09 -5.5082385e-06 -3.9794377e-06 -388.60808 0 103771 -388.60808 -388.60808 1.1712565e-09 1.003519e-09 2.1503071e-09 3.5994321e-10 -388.60808 0 Loop time of 0.448545 on 1 procs for 477 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.447364891 -388.608081781 -388.608081781 Force two-norm initial, final = 1.86097 4.87921e-12 Force max component initial, final = 1.0354 2.55925e-12 Final line search alpha, max atom move = 1 2.55925e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40794 | 0.40794 | 0.40794 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083613 | 0.0083613 | 0.0083613 | 0.0 | 1.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.11 Other | | 0.03164 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103771 -387.43532 -387.43532 2234.4555 1977.3644 2358.8851 2367.117 -387.43532 0 103800 -387.64203 -387.64203 80.805268 59.234215 16.028432 167.15316 -387.64203 0 103900 -387.64451 -387.64451 -9.080565 -18.185951 -1.0381205 -8.0176242 -387.64451 0 104000 -387.64452 -387.64452 0.0024025722 0.0024773616 0.0021885597 0.0025417953 -387.64452 0 104001 -387.64452 -387.64452 -0.010779157 -0.024511917 -0.065843827 0.058018273 -387.64452 0 Loop time of 0.223693 on 1 procs for 230 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.435324085 -387.644519953 -387.644519953 Force two-norm initial, final = 4.83876 0.000108797 Force max component initial, final = 2.81535 7.84399e-05 Final line search alpha, max atom move = 1 7.84399e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20304 | 0.20304 | 0.20304 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041661 | 0.0041661 | 0.0041661 | 0.0 | 1.86 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.11 Other | | 0.01616 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104001 -385.38825 -385.38825 6286.7354 6846.8755 4975.805 7037.5258 -385.38825 0 104100 -385.96942 -385.96942 45.025306 36.54629 35.574777 62.954852 -385.96942 0 104200 -385.96949 -385.96949 0.89630573 0.18890531 0.91132121 1.5886907 -385.96949 0 104300 -385.96949 -385.96949 0.49940879 0.53332475 0.87100806 0.093893564 -385.96949 0 104400 -385.96949 -385.96949 0.18622648 0.33682436 0.66380549 -0.44195041 -385.96949 0 104500 -385.96949 -385.96949 0.02585006 -0.011770056 -0.05068983 0.14001007 -385.96949 0 104600 -385.96949 -385.96949 0.0011155908 0.0083174944 0.0091688485 -0.01413957 -385.96949 0 104700 -385.96949 -385.96949 0.00045844619 0.0021284782 -0.0048128933 0.0040597536 -385.96949 0 104800 -385.96949 -385.96949 -2.2045208e-07 -2.5017999e-07 -1.5888286e-07 -2.5229339e-07 -385.96949 0 104875 -385.96949 -385.96949 1.1353591e-09 1.0149152e-09 7.6587435e-10 1.6252878e-09 -385.96949 0 Loop time of 0.833769 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.38825075 -385.969491947 -385.969491947 Force two-norm initial, final = 13.3469 3.0661e-12 Force max component initial, final = 8.39017 1.93576e-12 Final line search alpha, max atom move = 1 1.93576e-12 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75634 | 0.75634 | 0.75634 | 0.0 | 90.71 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.03 Comm | 0.016107 | 0.016107 | 0.016107 | 0.0 | 1.93 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.12 Other | | 0.05992 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104875 -383.59571 -383.59571 7338.9346 6101.7064 5660.6174 10254.48 -383.59571 0 104900 -384.43385 -384.43385 -876.66849 -276.49287 -1323.009 -1030.5036 -384.43385 0 105000 -384.51852 -384.51852 93.857186 113.02083 23.28852 145.26221 -384.51852 0 105100 -384.51954 -384.51954 -1.0383695 -4.9373506 3.9960801 -2.1738381 -384.51954 0 105200 -384.51955 -384.51955 -0.013209798 0.062698998 -0.0694932 -0.032835191 -384.51955 0 105300 -384.51955 -384.51955 -0.0012832502 0.0048345037 0.0010230464 -0.0097073008 -384.51955 0 105400 -384.51955 -384.51955 -3.8275334e-05 -7.082453e-05 1.7573948e-05 -6.157542e-05 -384.51955 0 105500 -384.51955 -384.51955 -3.4142704e-08 -3.641199e-08 1.7029197e-08 -8.3045319e-08 -384.51955 0 105588 -384.51955 -384.51955 -3.2365541e-09 -3.2435238e-09 -4.9878063e-09 -1.4783321e-09 -384.51955 0 Loop time of 0.664937 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.595711451 -384.519550079 -384.519550079 Force two-norm initial, final = 16.1287 8.7003e-12 Force max component initial, final = 12.3172 6.07478e-12 Final line search alpha, max atom move = 1 6.07478e-12 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60371 | 0.60371 | 0.60371 | 0.0 | 90.79 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.04 Comm | 0.012928 | 0.012928 | 0.012928 | 0.0 | 1.94 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.12 Other | | 0.04708 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105588 -382.9835 -382.9835 5266.5414 3282.0789 3631.5348 8886.0105 -382.9835 0 105600 -383.34199 -383.34199 -212.24639 -6.4130428 -284.11462 -346.21151 -383.34199 0 105700 -383.64125 -383.64125 -59.30803 143.00923 -413.25939 92.326071 -383.64125 0 105800 -383.66996 -383.66996 -16.005553 48.447081 -145.16049 48.696749 -383.66996 0 105900 -383.6707 -383.6707 4.8013178 6.5914504 11.483943 -3.6714405 -383.6707 0 106000 -383.67071 -383.67071 -0.027053433 0.027069088 -0.18197635 0.073746958 -383.67071 0 106100 -383.67071 -383.67071 -2.6329612e-07 -3.7573198e-06 6.0196222e-06 -3.0521908e-06 -383.67071 0 106200 -383.67071 -383.67071 -1.5969816e-09 -7.7839948e-09 3.0827023e-09 -8.9652264e-11 -383.67071 0 106270 -383.67071 -383.67071 -3.247363e-09 -1.0446492e-08 2.6928309e-10 4.3511952e-10 -383.67071 0 Loop time of 0.644479 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.983498252 -383.670713076 -383.670713076 Force two-norm initial, final = 12.5489 1.359e-11 Force max component initial, final = 10.7988 1.28988e-11 Final line search alpha, max atom move = 1 1.28988e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56011 | 0.56011 | 0.56011 | 0.0 | 86.91 Neigh | 0.018279 | 0.018279 | 0.018279 | 0.0 | 2.84 Comm | 0.013945 | 0.013945 | 0.013945 | 0.0 | 2.16 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.12 Other | | 0.05127 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 15248 ave 15248 max 15248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15248 Ave neighs/atom = 131.448 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106270 -382.95287 -382.95287 3729.8619 2565.4885 1901.8815 6722.2157 -382.95287 0 106300 -383.17682 -383.17682 -591.08699 -827.15009 333.65387 -1279.7648 -383.17682 0 106400 -383.20273 -383.20273 -53.068677 20.265445 -85.045201 -94.426276 -383.20273 0 106500 -383.2033 -383.2033 1.0370467 2.5508414 -1.7912631 2.3515618 -383.2033 0 106600 -383.2033 -383.2033 0.37262039 -0.33820322 0.89200714 0.56405727 -383.2033 0 106700 -383.2033 -383.2033 -0.0035978073 -0.038033006 -0.070332865 0.097572449 -383.2033 0 106756 -383.2033 -383.2033 -0.0024468208 -0.0084114186 0.0042301415 -0.0031591852 -383.2033 0 Loop time of 0.476382 on 1 procs for 486 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.95286671 -383.203298378 -383.203298378 Force two-norm initial, final = 9.33 1.42429e-05 Force max component initial, final = 8.29126 1.04427e-05 Final line search alpha, max atom move = 1 1.04427e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41473 | 0.41473 | 0.41473 | 0.0 | 87.06 Neigh | 0.017398 | 0.017398 | 0.017398 | 0.0 | 3.65 Comm | 0.0099933 | 0.0099933 | 0.0099933 | 0.0 | 2.10 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.11 Other | | 0.03362 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15040 ave 15040 max 15040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15040 Ave neighs/atom = 129.655 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106756 -382.69343 -382.69343 3199.7353 2254.5394 1899.1555 5445.511 -382.69343 0 106800 -382.85169 -382.85169 -576.79358 -252.76117 -972.55399 -505.06558 -382.85169 0 106900 -382.89343 -382.89343 -43.076377 -54.611448 -55.789541 -18.828143 -382.89343 0 107000 -382.89414 -382.89414 32.668441 52.442952 35.614758 9.9476124 -382.89414 0 107100 -382.89419 -382.89419 1.0023965 2.26345 0.2353211 0.50841849 -382.89419 0 107200 -382.89419 -382.89419 0.030341754 -0.019578395 0.10411148 0.0064921799 -382.89419 0 107300 -382.89419 -382.89419 0.023764091 0.027263037 0.075455317 -0.031426082 -382.89419 0 107400 -382.89419 -382.89419 0.0067743962 0.0096027721 0.00065722615 0.01006319 -382.89419 0 107420 -382.89419 -382.89419 0.0025508667 -0.00038044666 0.0080680264 -3.4979699e-05 -382.89419 0 Loop time of 0.62969 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.693431862 -382.894185402 -382.894185402 Force two-norm initial, final = 7.78003 1.25652e-05 Force max component initial, final = 6.76256 1.0097e-05 Final line search alpha, max atom move = 1 1.0097e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54015 | 0.54015 | 0.54015 | 0.0 | 85.78 Neigh | 0.029603 | 0.029603 | 0.029603 | 0.0 | 4.70 Comm | 0.013611 | 0.013611 | 0.013611 | 0.0 | 2.16 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.11 Other | | 0.04546 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107420 -382.42024 -382.42024 2820.8432 2908.6891 1201.0494 4352.7911 -382.42024 0 107500 -382.56021 -382.56021 0.33859329 233.6008 108.86508 -341.4501 -382.56021 0 107600 -382.57174 -382.57174 -16.567258 -30.398632 108.50437 -127.80751 -382.57174 0 107700 -382.57243 -382.57243 -0.014488184 0.52114063 -0.24031399 -0.32429119 -382.57243 0 107800 -382.57244 -382.57244 -0.015401259 -0.019206624 -0.071108569 0.044111414 -382.57244 0 107900 -382.57244 -382.57244 -2.4174514e-05 -4.0749584e-05 0.00010176176 -0.00013353572 -382.57244 0 108000 -382.57244 -382.57244 1.5141209e-08 4.9068478e-08 3.1999578e-08 -3.5644431e-08 -382.57244 0 108033 -382.57244 -382.57244 -1.6881725e-08 -1.8292382e-08 -1.3341018e-08 -1.9011775e-08 -382.57244 0 Loop time of 0.555446 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.420243157 -382.57243844 -382.57243844 Force two-norm initial, final = 6.77318 3.84628e-11 Force max component initial, final = 5.44402 2.37949e-11 Final line search alpha, max atom move = 1 2.37949e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49897 | 0.49897 | 0.49897 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011121 | 0.011121 | 0.011121 | 0.0 | 2.00 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.11 Other | | 0.0446 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 14976 ave 14976 max 14976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14976 Ave neighs/atom = 129.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108033 -381.89231 -381.89231 2003.1352 2590.6703 533.32525 2885.4102 -381.89231 0 108100 -382.02495 -382.02495 -979.80999 -1128.9921 -896.75031 -913.68753 -382.02495 0 108200 -382.03516 -382.03516 3.0142422 6.2681913 -12.4958 15.270335 -382.03516 0 108300 -382.03522 -382.03522 0.50229131 -0.013709573 1.7651942 -0.24461072 -382.03522 0 108400 -382.03522 -382.03522 -0.62097634 -0.87078769 -0.49295113 -0.49919019 -382.03522 0 108500 -382.03522 -382.03522 0.018069722 0.078177238 -0.093581448 0.069613375 -382.03522 0 108600 -382.03522 -382.03522 0.0015248268 0.0037308779 -0.0011551682 0.0019987706 -382.03522 0 108700 -382.03522 -382.03522 0.0005060032 0.00040900124 0.00041495009 0.00069405828 -382.03522 0 108800 -382.03522 -382.03522 -4.9969537e-09 -3.506278e-08 3.8034347e-09 1.6268484e-08 -382.03522 0 108827 -382.03522 -382.03522 -9.6420584e-11 -2.7704221e-09 -9.7553243e-10 3.4566928e-09 -382.03522 0 Loop time of 0.725806 on 1 procs for 794 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.892305382 -382.035217162 -382.035217162 Force two-norm initial, final = 5.01876 1.17849e-11 Force max component initial, final = 3.62985 4.35171e-12 Final line search alpha, max atom move = 1 4.35171e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65151 | 0.65151 | 0.65151 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014287 | 0.014287 | 0.014287 | 0.0 | 1.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.13 Other | | 0.05891 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14920 ave 14920 max 14920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14920 Ave neighs/atom = 128.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108827 -381.15351 -381.15351 2394.4984 3200.9908 759.48405 3223.0203 -381.15351 0 108900 -381.35886 -381.35886 71.087376 104.53401 58.358748 50.369369 -381.35886 0 109000 -381.36906 -381.36906 4.9223323 13.884849 14.578691 -13.696543 -381.36906 0 109100 -381.3692 -381.3692 -4.0663474 0.20987771 -5.1552482 -7.2536717 -381.3692 0 109200 -381.3692 -381.3692 -0.0022167526 -0.0027330467 -0.0029227372 -0.00099447403 -381.3692 0 109300 -381.3692 -381.3692 -4.8188095e-07 -7.5750013e-07 -1.8570889e-07 -5.0243384e-07 -381.3692 0 109337 -381.3692 -381.3692 1.7472424e-08 -3.0454556e-09 3.265524e-08 2.2807489e-08 -381.3692 0 Loop time of 0.450968 on 1 procs for 510 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.153510182 -381.369198922 -381.369198922 Force two-norm initial, final = 6.03934 5.36487e-11 Force max component initial, final = 4.07402 4.14592e-11 Final line search alpha, max atom move = 1 4.14592e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40716 | 0.40716 | 0.40716 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090804 | 0.0090804 | 0.0090804 | 0.0 | 2.01 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.13 Other | | 0.03405 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109337 -380.41089 -380.41089 2534.8257 3128.3164 685.88482 3790.2758 -380.41089 0 109400 -380.65151 -380.65151 0.73223886 282.81884 -151.60185 -129.02027 -380.65151 0 109500 -380.66395 -380.66395 -30.995986 -63.457128 -52.373622 22.842792 -380.66395 0 109600 -380.66445 -380.66445 -16.174031 -27.527368 -12.97893 -8.0157951 -380.66445 0 109700 -380.66446 -380.66446 0.23623946 0.27737097 0.26919834 0.16214906 -380.66446 0 109765 -380.66446 -380.66446 0.00073504601 0.00012961939 0.0010775838 0.00099793485 -380.66446 0 Loop time of 0.385225 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410889177 -380.664455587 -380.664455587 Force two-norm initial, final = 6.66205 4.52583e-06 Force max component initial, final = 4.81498 1.37541e-06 Final line search alpha, max atom move = 1 1.37541e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34865 | 0.34865 | 0.34865 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074818 | 0.0074818 | 0.0074818 | 0.0 | 1.94 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.11 Other | | 0.02859 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109765 -379.84022 -379.84022 2555.0054 2818.1258 678.10366 4168.7869 -379.84022 0 109800 -380.09376 -380.09376 -120.80344 -347.26584 182.9937 -198.13817 -380.09376 0 109900 -380.11409 -380.11409 -29.89565 10.762227 12.093389 -112.54257 -380.11409 0 110000 -380.11454 -380.11454 -2.2574079 -4.0689622 -4.4301061 1.7268447 -380.11454 0 110100 -380.11455 -380.11455 -0.00055811771 -0.00045494661 0.017335914 -0.018555321 -380.11455 0 110200 -380.11455 -380.11455 -2.8245849e-05 -2.779483e-05 -3.9429934e-05 -1.7512782e-05 -380.11455 0 110300 -380.11455 -380.11455 2.4487942e-09 3.2858826e-08 7.566123e-10 -2.6269056e-08 -380.11455 0 110373 -380.11455 -380.11455 -1.3505991e-08 -2.0687281e-08 -7.3266895e-09 -1.2504001e-08 -380.11455 0 Loop time of 0.545716 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.840221751 -380.114547236 -380.114547236 Force two-norm initial, final = 6.91811 3.27914e-11 Force max component initial, final = 5.3236 2.6561e-11 Final line search alpha, max atom move = 1 2.6561e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49228 | 0.49228 | 0.49228 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010993 | 0.010993 | 0.010993 | 0.0 | 2.01 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.12 Other | | 0.04168 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110373 -379.62448 -379.62448 1258.1472 1096.9537 64.037754 2613.4502 -379.62448 0 110400 -379.788 -379.788 -27.809735 -39.258794 -111.49447 67.32406 -379.788 0 110500 -379.80613 -379.80613 3.3756999 -73.017085 -36.540391 119.68458 -379.80613 0 110600 -379.8068 -379.8068 -1.2471238 -4.2577562 0.64363821 -0.12725339 -379.8068 0 110700 -379.80681 -379.80681 -0.67323925 0.69405504 -0.46036247 -2.2534103 -379.80681 0 110800 -379.80681 -379.80681 0.039925503 -0.033055688 -0.20826893 0.36110113 -379.80681 0 110900 -379.80681 -379.80681 0.00015766928 0.00038643769 0.00045996774 -0.00037339758 -379.80681 0 111000 -379.80681 -379.80681 3.5507157e-08 7.2684545e-08 3.4849482e-08 -1.012557e-09 -379.80681 0 111089 -379.80681 -379.80681 2.0691096e-10 -1.7493381e-10 4.398545e-10 3.5581218e-10 -379.80681 0 Loop time of 0.660053 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.624483919 -379.806810416 -379.806810416 Force two-norm initial, final = 4.20782 2.14684e-12 Force max component initial, final = 3.35834 5.66698e-13 Final line search alpha, max atom move = 1 5.66698e-13 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5978 | 0.5978 | 0.5978 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012939 | 0.012939 | 0.012939 | 0.0 | 1.96 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.04839 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111089 -379.49253 -379.49253 373.41146 -45.438553 -349.50225 1515.1752 -379.49253 0 111100 -379.64014 -379.64014 -85.879831 -79.169155 -76.482848 -101.98749 -379.64014 0 111200 -379.66795 -379.66795 4.5968342 96.87305 -1.3375681 -81.744979 -379.66795 0 111300 -379.67299 -379.67299 1.5926252 -1.3320739 -2.4730231 8.5829725 -379.67299 0 111400 -379.67301 -379.67301 0.9825361 0.29359827 1.3124115 1.3415985 -379.67301 0 111500 -379.67301 -379.67301 0.0011447039 0.14531679 -0.0038507606 -0.13803192 -379.67301 0 111600 -379.67301 -379.67301 -0.014916066 -0.021628126 -0.023142899 2.2826331e-05 -379.67301 0 111700 -379.67301 -379.67301 -0.00011502727 0.00068929367 -0.00030676874 -0.00072760673 -379.67301 0 111800 -379.67301 -379.67301 -0.0040868448 -0.0046386227 -0.0038611333 -0.0037607784 -379.67301 0 111871 -379.67301 -379.67301 -3.0478355e-07 6.515268e-07 -6.1480443e-07 -9.5107301e-07 -379.67301 0 Loop time of 0.702237 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.492526335 -379.673007569 -379.673007569 Force two-norm initial, final = 2.81408 1.75687e-09 Force max component initial, final = 1.95255 1.2248e-09 Final line search alpha, max atom move = 1 1.2248e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63467 | 0.63467 | 0.63467 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014047 | 0.014047 | 0.014047 | 0.0 | 2.00 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.12 Other | | 0.0525 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111871 -379.60085 -379.60085 -487.76094 -790.50983 -675.09909 2.3261004 -379.60085 0 111900 -379.75015 -379.75015 -298.25914 -96.260898 -393.50825 -405.00828 -379.75015 0 112000 -379.75702 -379.75702 0.37822019 0.31264078 1.7267441 -0.90472431 -379.75702 0 112100 -379.75705 -379.75705 0.98022696 0.65381196 0.7906201 1.4962488 -379.75705 0 112200 -379.75705 -379.75705 -0.017484379 -0.017899221 -0.038112446 0.0035585286 -379.75705 0 112300 -379.75705 -379.75705 1.0438708e-05 -0.00011128284 5.4157528e-05 8.8441435e-05 -379.75705 0 112400 -379.75705 -379.75705 -1.0940127e-08 -4.2072916e-09 -1.5284437e-08 -1.3328654e-08 -379.75705 0 112500 -379.75705 -379.75705 1.7996997e-09 2.8176946e-09 1.0450745e-09 1.5363299e-09 -379.75705 0 112522 -379.75705 -379.75705 1.9861217e-10 7.183506e-10 2.6993533e-09 -2.8218673e-09 -379.75705 0 Loop time of 0.572816 on 1 procs for 651 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.600845286 -379.757047357 -379.757047357 Force two-norm initial, final = 2.21143 6.21986e-12 Force max component initial, final = 1.02081 3.64212e-12 Final line search alpha, max atom move = 1 3.64212e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51711 | 0.51711 | 0.51711 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011458 | 0.011458 | 0.011458 | 0.0 | 2.00 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.12 Other | | 0.04344 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112522 -379.83067 -379.83067 -1237.87 -1969.268 -934.39774 -809.94438 -379.83067 0 112600 -379.99291 -379.99291 44.84674 2.1260701 70.798429 61.615723 -379.99291 0 112700 -379.99298 -379.99298 -0.099528105 -0.033516643 -0.4036322 0.13856453 -379.99298 0 112800 -379.99298 -379.99298 0.11534072 0.097708934 0.0080974489 0.24021579 -379.99298 0 112900 -379.99298 -379.99298 -0.00049773075 -0.0015174491 0.0021534403 -0.0021291835 -379.99298 0 112967 -379.99298 -379.99298 6.5558438e-09 -1.7038444e-08 4.8205814e-08 -1.1499839e-08 -379.99298 0 Loop time of 0.394771 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.830673917 -379.992983529 -379.992983529 Force two-norm initial, final = 3.38555 3.4556e-10 Force max component initial, final = 2.5412 1.01234e-10 Final line search alpha, max atom move = 1 1.01234e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35695 | 0.35695 | 0.35695 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078166 | 0.0078166 | 0.0078166 | 0.0 | 1.98 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.12 Other | | 0.02944 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112967 -380.20974 -380.20974 -1297.9848 -1670.6678 -962.60889 -1260.6777 -380.20974 0 113000 -380.36824 -380.36824 226.01545 453.66145 117.86386 106.52105 -380.36824 0 113100 -380.38068 -380.38068 64.496868 204.85338 -8.4993141 -2.8634628 -380.38068 0 113200 -380.38126 -380.38126 -0.66671062 -0.24716873 -0.68034976 -1.0726134 -380.38126 0 113300 -380.38126 -380.38126 0.00015757712 -0.0015123932 -0.00019201914 0.0021771437 -380.38126 0 113400 -380.38126 -380.38126 -7.1633828e-09 6.177682e-08 -5.6130756e-08 -2.7136213e-08 -380.38126 0 113455 -380.38126 -380.38126 -7.6713036e-10 -3.1363123e-09 1.9784125e-09 -1.1434914e-09 -380.38126 0 Loop time of 0.428958 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.209744814 -380.381264356 -380.381264356 Force two-norm initial, final = 3.24769 5.53977e-12 Force max component initial, final = 2.15136 4.02387e-12 Final line search alpha, max atom move = 1 4.02387e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38705 | 0.38705 | 0.38705 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086913 | 0.0086913 | 0.0086913 | 0.0 | 2.03 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.14 Other | | 0.03251 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113455 -380.66271 -380.66271 -1622.1718 -2221.3654 -1307.3791 -1337.7709 -380.66271 0 113500 -380.84017 -380.84017 -30.079779 -137.3216 81.723942 -34.641675 -380.84017 0 113600 -380.86264 -380.86264 -42.42726 -123.63032 60.398285 -64.04975 -380.86264 0 113700 -380.86336 -380.86336 -1.5994021 -0.92562266 -4.5610902 0.68850645 -380.86336 0 113800 -380.86339 -380.86339 -2.220304 -1.5403046 -2.4695538 -2.6510535 -380.86339 0 113900 -380.86339 -380.86339 0.0095648497 0.0070328009 0.0088469501 0.012814798 -380.86339 0 114000 -380.86339 -380.86339 -1.3112834e-07 4.3466792e-07 3.3046525e-07 -1.1585182e-06 -380.86339 0 114100 -380.86339 -380.86339 2.3101453e-09 1.3735013e-08 -1.8509846e-08 1.1705268e-08 -380.86339 0 114154 -380.86339 -380.86339 2.7663612e-09 6.5742682e-10 1.665002e-09 5.9766549e-09 -380.86339 0 Loop time of 0.620456 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.662713427 -380.863385916 -380.863385916 Force two-norm initial, final = 3.91936 8.82406e-12 Force max component initial, final = 2.84883 7.66117e-12 Final line search alpha, max atom move = 1 7.66117e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55884 | 0.55884 | 0.55884 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012181 | 0.012181 | 0.012181 | 0.0 | 1.96 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.12 Other | | 0.04852 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114154 -381.16937 -381.16937 -1975.9267 -2591.2114 -1459.3427 -1877.2259 -381.16937 0 114200 -381.39711 -381.39711 -197.4891 -75.717499 -150.85872 -365.89107 -381.39711 0 114300 -381.44755 -381.44755 -23.493576 -13.734723 -18.344409 -38.401596 -381.44755 0 114400 -381.44838 -381.44838 -1.2173444 7.58857 -10.620247 -0.62035638 -381.44838 0 114500 -381.4484 -381.4484 1.6865893 2.3405076 0.36538945 2.3538709 -381.4484 0 114600 -381.4484 -381.4484 0.0021644732 0.0025078146 0.0033945617 0.00059104324 -381.4484 0 114700 -381.4484 -381.4484 0.00062176876 0.00033209342 0.0015791168 -4.5903909e-05 -381.4484 0 114800 -381.4484 -381.4484 0.0015696087 0.001299163 0.0024601178 0.00094954518 -381.4484 0 114876 -381.4484 -381.4484 -6.9884025e-06 2.3855361e-05 -2.4494907e-05 -2.0325661e-05 -381.4484 0 Loop time of 0.670906 on 1 procs for 722 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.169371751 -381.448395278 -381.448395278 Force two-norm initial, final = 4.5728 5.16658e-08 Force max component initial, final = 3.30664 3.10415e-08 Final line search alpha, max atom move = 1 3.10415e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5864 | 0.5864 | 0.5864 | 0.0 | 87.40 Neigh | 0.01924 | 0.01924 | 0.01924 | 0.0 | 2.87 Comm | 0.015873 | 0.015873 | 0.015873 | 0.0 | 2.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.11 Other | | 0.04853 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114876 -381.77289 -381.77289 -2434.2684 -3712.4233 -1648.4923 -1941.8897 -381.77289 0 114900 -382.06813 -382.06813 -1763.0947 -1497.2791 -1080.0577 -2711.9473 -382.06813 0 115000 -384.64078 -384.64078 -197.79558 -170.62117 -262.14497 -160.6206 -384.64078 0 115100 -384.73522 -384.73522 -91.06537 -94.113624 -194.55393 15.471447 -384.73522 0 115200 -384.73718 -384.73718 -2.8636409 -6.3404405 -3.42261 1.1721278 -384.73718 0 115300 -384.73718 -384.73718 -0.00062789288 0.0035861461 0.0058863698 -0.011356195 -384.73718 0 115400 -384.73718 -384.73718 1.9889187e-05 3.0675417e-05 8.7634866e-06 2.0228656e-05 -384.73718 0 115500 -384.73718 -384.73718 -1.2092139e-08 1.471432e-07 -9.7825812e-08 -8.5593802e-08 -384.73718 0 115517 -384.73718 -384.73718 -1.2451662e-07 -3.9071369e-08 -1.5419845e-07 -1.8028004e-07 -384.73718 0 Loop time of 0.600958 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.77289452 -384.737182578 -384.737182578 Force two-norm initial, final = 5.73586 3.09981e-10 Force max component initial, final = 4.7019 2.2827e-10 Final line search alpha, max atom move = 1 2.2827e-10 Iterations, force evaluations = 641 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52615 | 0.52615 | 0.52615 | 0.0 | 87.55 Neigh | 0.017452 | 0.017452 | 0.017452 | 0.0 | 2.90 Comm | 0.012499 | 0.012499 | 0.012499 | 0.0 | 2.08 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.12 Other | | 0.04403 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115517 -384.85274 -384.85274 -1258.4881 -1678.7711 -911.55532 -1185.138 -384.85274 0 115600 -384.93469 -384.93469 -7.6695682 -15.240735 9.5956447 -17.363614 -384.93469 0 115700 -384.93494 -384.93494 3.0602568 -1.1307571 9.2237287 1.0877986 -384.93494 0 115800 -384.93494 -384.93494 -0.025119617 -0.15554276 0.070625899 0.0095580128 -384.93494 0 115900 -384.93494 -384.93494 0.00011985652 -0.00037380278 0.0019151813 -0.0011818089 -384.93494 0 115952 -384.93494 -384.93494 -2.1914685e-07 -2.9391903e-07 -4.1684539e-07 5.3323882e-08 -384.93494 0 Loop time of 0.408043 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.852739177 -384.934941766 -384.934941766 Force two-norm initial, final = 2.88117 7.94867e-10 Force max component initial, final = 2.0734 5.14127e-10 Final line search alpha, max atom move = 1 5.14127e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36978 | 0.36978 | 0.36978 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077929 | 0.0077929 | 0.0077929 | 0.0 | 1.91 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.12 Other | | 0.02992 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115952 -384.98677 -384.98677 -900.35401 -1127.3265 -380.23955 -1193.496 -384.98677 0 116000 -385.02885 -385.02885 -5.6404377 -39.58746 -66.316999 88.983146 -385.02885 0 116100 -385.03211 -385.03211 0.54448653 0.22012988 1.2060264 0.2073033 -385.03211 0 116200 -385.03211 -385.03211 0.39943569 0.22884244 -0.022767544 0.99223218 -385.03211 0 116300 -385.03211 -385.03211 0.032479419 0.054764887 0.0022364729 0.040436898 -385.03211 0 116400 -385.03211 -385.03211 0.01206818 0.017359268 0.008831827 0.010013445 -385.03211 0 116500 -385.03211 -385.03211 0.00050408668 0.00043709318 0.0013516241 -0.00027645728 -385.03211 0 116600 -385.03211 -385.03211 -5.9451079e-06 -0.00048325351 0.0011868024 -0.00072138423 -385.03211 0 116700 -385.03211 -385.03211 -6.0747056e-08 -7.5454134e-08 -6.7850597e-08 -3.8936436e-08 -385.03211 0 116707 -385.03211 -385.03211 -7.7884981e-09 9.1920411e-08 -6.7771533e-07 5.6242942e-07 -385.03211 0 Loop time of 0.702495 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.986766413 -385.032109994 -385.032109994 Force two-norm initial, final = 2.17625 1.19115e-09 Force max component initial, final = 1.47174 8.34854e-10 Final line search alpha, max atom move = 1 8.34854e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63686 | 0.63686 | 0.63686 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01349 | 0.01349 | 0.01349 | 0.0 | 1.92 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.12 Other | | 0.05118 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116707 -385.06838 -385.06838 -579.32094 -589.89803 -396.59655 -751.46823 -385.06838 0 116800 -385.11692 -385.11692 -13.445897 -23.520641 -27.041199 10.224149 -385.11692 0 116900 -385.11717 -385.11717 -1.8005805 -1.9996813 -3.6714341 0.26937399 -385.11717 0 117000 -385.11717 -385.11717 -0.79914639 -1.2225609 0.11176757 -1.2866459 -385.11717 0 117100 -385.11717 -385.11717 -0.084444394 -0.06577712 -0.094583166 -0.092972895 -385.11717 0 117200 -385.11717 -385.11717 -0.0041492469 -0.0047761908 -0.0033595507 -0.0043119992 -385.11717 0 117300 -385.11717 -385.11717 -4.178815e-08 9.4479006e-08 -1.99349e-07 -2.0494458e-08 -385.11717 0 117311 -385.11717 -385.11717 -1.1918248e-07 -1.106734e-06 5.8513443e-07 1.640521e-07 -385.11717 0 Loop time of 0.552037 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.06837774 -385.117170123 -385.117170123 Force two-norm initial, final = 1.42624 1.62259e-09 Force max component initial, final = 0.925846 1.36408e-09 Final line search alpha, max atom move = 1 1.36408e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49662 | 0.49662 | 0.49662 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 1.94 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.12 Other | | 0.04395 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117311 -385.19298 -385.19298 -93.512277 157.18154 -77.347128 -360.37124 -385.19298 0 117400 -385.24207 -385.24207 -8.5053506 3.6856062 -22.252489 -6.9491694 -385.24207 0 117500 -385.24208 -385.24208 0.010455771 0.012549226 0.014110299 0.0047077875 -385.24208 0 117600 -385.24208 -385.24208 -2.6740972e-05 1.499282e-05 -1.6390397e-05 -7.8825339e-05 -385.24208 0 117700 -385.24208 -385.24208 -4.4000725e-08 -1.7025006e-08 -5.0728384e-08 -6.4248783e-08 -385.24208 0 117716 -385.24208 -385.24208 -1.5996608e-08 -4.3824348e-10 -2.2934577e-08 -2.4617004e-08 -385.24208 0 Loop time of 0.382927 on 1 procs for 405 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.192982049 -385.242084267 -385.242084267 Force two-norm initial, final = 0.791046 4.36301e-11 Force max component initial, final = 0.443906 3.03329e-11 Final line search alpha, max atom move = 1 3.03329e-11 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34639 | 0.34639 | 0.34639 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073011 | 0.0073011 | 0.0073011 | 0.0 | 1.91 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.13 Other | | 0.02868 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117716 -385.33181 -385.33181 -217.18028 496.18771 -42.033931 -1105.6946 -385.33181 0 117800 -385.39634 -385.39634 -306.90649 -172.67668 -50.910771 -697.13202 -385.39634 0 117900 -385.39893 -385.39893 1.7331069 2.5053239 2.1660194 0.52797741 -385.39893 0 118000 -385.39893 -385.39893 -0.024512351 -0.21620084 0.20111472 -0.05845093 -385.39893 0 118100 -385.39893 -385.39893 0.0030661862 0.015263684 0.007940719 -0.014005844 -385.39893 0 118200 -385.39893 -385.39893 2.5591057e-05 -0.00014008383 8.5020421e-05 0.00013183658 -385.39893 0 118250 -385.39893 -385.39893 1.6768278e-06 1.8392864e-06 2.2117222e-06 9.7947469e-07 -385.39893 0 Loop time of 0.491381 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.331808534 -385.398933729 -385.398933729 Force two-norm initial, final = 1.5924 7.96109e-09 Force max component initial, final = 1.36162 2.71622e-09 Final line search alpha, max atom move = 1 2.71622e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44509 | 0.44509 | 0.44509 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095387 | 0.0095387 | 0.0095387 | 0.0 | 1.94 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.13 Other | | 0.03604 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118250 -385.32071 -385.32071 711.41229 2940.6302 24.605515 -830.99881 -385.32071 0 118300 -385.43868 -385.43868 -418.89819 -670.69319 -430.42886 -155.57252 -385.43868 0 118400 -385.77009 -385.77009 -78.076904 -106.44704 181.57961 -309.36328 -385.77009 0 118500 -385.77817 -385.77817 -2.5675152 -4.4686587 -1.0269885 -2.2068985 -385.77817 0 118600 -385.77843 -385.77843 -7.0782394 -10.263549 -5.2450501 -5.7261188 -385.77843 0 118700 -385.78309 -385.78309 -9.4670307 -13.19878 -25.436543 10.234232 -385.78309 0 118800 -385.78416 -385.78416 -2.4590505 0.35915251 -1.765292 -5.9710119 -385.78416 0 118900 -385.78416 -385.78416 -0.0054840517 -0.018987898 0.0041341503 -0.0015984076 -385.78416 0 118921 -385.78416 -385.78416 0.0033336173 0.010941877 -0.0052613356 0.0043203101 -385.78416 0 Loop time of 0.642119 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.320707711 -385.784162706 -385.784162706 Force two-norm initial, final = 3.78652 2.02521e-05 Force max component initial, final = 3.61236 1.31154e-05 Final line search alpha, max atom move = 1 1.31154e-05 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5649 | 0.5649 | 0.5649 | 0.0 | 87.97 Neigh | 0.018592 | 0.018592 | 0.018592 | 0.0 | 2.90 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 2.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.11 Other | | 0.04489 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15504 ave 15504 max 15504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15504 Ave neighs/atom = 133.655 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118921 -385.44071 -385.44071 470.87981 4474.7509 -269.88642 -2792.2251 -385.44071 0 119000 -386.40211 -386.40211 6.0299579 -158.0969 149.21428 26.972493 -386.40211 0 119100 -386.44382 -386.44382 -8.3278884 -10.94855 -20.522556 6.4874408 -386.44382 0 119200 -386.44392 -386.44392 -2.7993958 -1.4978418 -0.48267663 -6.4176691 -386.44392 0 119300 -386.44392 -386.44392 -0.02354418 -0.010367803 0.050142782 -0.11040752 -386.44392 0 119400 -386.44392 -386.44392 6.0842665e-05 0.00019824055 -0.00010818388 9.2471323e-05 -386.44392 0 119500 -386.44392 -386.44392 6.9317395e-06 7.7879258e-06 1.1434018e-05 1.5732744e-06 -386.44392 0 119600 -386.44392 -386.44392 1.0953141e-08 1.2547979e-08 1.9856699e-09 1.8325776e-08 -386.44392 0 119700 -386.44392 -386.44392 8.2015677e-10 1.256583e-09 1.0379178e-10 1.1000955e-09 -386.44392 0 119736 -386.44392 -386.44392 -1.9515807e-09 -2.4121794e-09 4.3695714e-09 -7.8121341e-09 -386.44392 0 Loop time of 0.779299 on 1 procs for 815 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.440709575 -386.443920762 -386.443920762 Force two-norm initial, final = 6.50294 1.13684e-11 Force max component initial, final = 5.41379 9.52822e-12 Final line search alpha, max atom move = 1 9.52822e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70734 | 0.70734 | 0.70734 | 0.0 | 90.77 Neigh | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.06 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 1.94 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.12 Other | | 0.05531 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119736 -385.34572 -385.34572 2407.0885 4694.9426 -112.98557 2639.3084 -385.34572 0 119800 -385.79159 -385.79159 24.354186 27.946531 79.89281 -34.776782 -385.79159 0 119900 -385.79222 -385.79222 -0.30093253 -0.36574734 -0.1951725 -0.34187774 -385.79222 0 120000 -385.79222 -385.79222 1.8914312e-05 5.2197805e-05 3.3114398e-07 4.2139869e-06 -385.79222 0 120001 -385.79222 -385.79222 -0.00042419512 -0.00047634551 -0.00032177475 -0.00047446512 -385.79222 0 Loop time of 0.251578 on 1 procs for 265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.34571745 -385.792224026 -385.792224026 Force two-norm initial, final = 6.73553 9.14451e-07 Force max component initial, final = 5.62088 5.71385e-07 Final line search alpha, max atom move = 1 5.71385e-07 Iterations, force evaluations = 265 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22852 | 0.22852 | 0.22852 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047688 | 0.0047688 | 0.0047688 | 0.0 | 1.90 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.12 Other | | 0.01795 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15772 ave 15772 max 15772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15772 Ave neighs/atom = 135.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120001 -383.17898 -383.17898 5072.5022 6730.289 -268.63249 8755.8501 -383.17898 0 120100 -384.06332 -384.06332 -9.8279437 57.74035 -36.495761 -50.72842 -384.06332 0 120200 -384.06548 -384.06548 11.795505 0.85970941 21.446371 13.080435 -384.06548 0 120300 -384.06554 -384.06554 -0.71658575 -1.3400415 -1.3798276 0.57011183 -384.06554 0 120400 -384.06554 -384.06554 3.8659374e-07 1.2943436e-05 -4.5816029e-05 3.4032374e-05 -384.06554 0 120500 -384.06554 -384.06554 2.4004957e-08 8.9627972e-08 -8.4608363e-08 6.6995263e-08 -384.06554 0 120574 -384.06554 -384.06554 -1.729389e-09 9.4159175e-11 -4.4093808e-09 -8.7294549e-10 -384.06554 0 Loop time of 0.539508 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.178982624 -384.065535427 -384.065535427 Force two-norm initial, final = 13.5654 5.98516e-12 Force max component initial, final = 10.5049 5.34167e-12 Final line search alpha, max atom move = 1 5.34167e-12 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48102 | 0.48102 | 0.48102 | 0.0 | 89.16 Neigh | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.08 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 2.81 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.11 Other | | 0.04221 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120574 -381.61199 -381.61199 4995.0751 3550.0048 -114.39634 11549.617 -381.61199 0 120600 -382.50857 -382.50857 164.78973 446.75814 58.861408 -11.250357 -382.50857 0 120700 -382.7669 -382.7669 -259.16602 -508.93771 393.33217 -661.89252 -382.7669 0 120800 -382.90261 -382.90261 115.77997 191.74458 155.18085 0.41447987 -382.90261 0 120900 -382.903 -382.903 2.1382405 -6.4680589 11.16363 1.7191506 -382.903 0 121000 -382.903 -382.903 0.0024712102 -0.026229493 0.063493004 -0.02984988 -382.903 0 121100 -382.903 -382.903 6.6395558e-05 6.9472076e-05 8.5864396e-05 4.3850202e-05 -382.903 0 121104 -382.903 -382.903 5.7441162e-05 6.2630079e-05 6.9064306e-05 4.0629101e-05 -382.903 0 Loop time of 0.504744 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.61198579 -382.902999639 -382.902999639 Force two-norm initial, final = 14.9669 1.36901e-07 Force max component initial, final = 13.9721 8.51543e-08 Final line search alpha, max atom move = 1 8.51543e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44988 | 0.44988 | 0.44988 | 0.0 | 89.13 Neigh | 0.0074651 | 0.0074651 | 0.0074651 | 0.0 | 1.48 Comm | 0.010052 | 0.010052 | 0.010052 | 0.0 | 1.99 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.03664 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121104 -381.75373 -381.75373 3614.7568 1718.38 25.577056 9100.3135 -381.75373 0 121200 -382.09941 -382.09941 -135.21537 -169.13087 -76.281026 -160.23421 -382.09941 0 121300 -382.12774 -382.12774 -416.47233 -445.65198 -418.56487 -385.20013 -382.12774 0 121400 -382.1336 -382.1336 -32.376353 -121.13553 28.696739 -4.6902656 -382.1336 0 121500 -382.13383 -382.13383 -0.12197822 0.090482681 -0.30166562 -0.15475172 -382.13383 0 121600 -382.13383 -382.13383 1.2023101 1.3762843 1.4919687 0.73867739 -382.13383 0 121700 -382.13383 -382.13383 -0.14267754 -0.4307442 0.20905089 -0.20633932 -382.13383 0 121800 -382.13383 -382.13383 -0.036166166 0.071654253 -0.16143877 -0.018713982 -382.13383 0 121900 -382.13383 -382.13383 0.00021200995 0.00037353899 -6.0843526e-05 0.00032333439 -382.13383 0 122000 -382.13383 -382.13383 6.8329453e-11 3.0057912e-08 -1.82944e-08 -1.1558524e-08 -382.13383 0 122063 -382.13383 -382.13383 -2.7304595e-09 -2.5970407e-08 1.074034e-08 7.0386884e-09 -382.13383 0 Loop time of 0.876695 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.753727468 -382.133833135 -382.133833135 Force two-norm initial, final = 11.5837 3.65587e-11 Force max component initial, final = 11.224 3.25157e-11 Final line search alpha, max atom move = 1 3.25157e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78468 | 0.78468 | 0.78468 | 0.0 | 89.50 Neigh | 0.0076563 | 0.0076563 | 0.0076563 | 0.0 | 0.87 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 1.99 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.12 Other | | 0.06567 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 15012 ave 15012 max 15012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15012 Ave neighs/atom = 129.414 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122063 -381.55367 -381.55367 2655.265 856.72303 261.93314 6847.139 -381.55367 0 122100 -381.72676 -381.72676 415.51822 145.42362 490.75603 610.37502 -381.72676 0 122200 -381.75612 -381.75612 -17.882721 -25.355465 -74.073607 45.780909 -381.75612 0 122300 -381.75818 -381.75818 35.289463 -77.658692 100.79524 82.731838 -381.75818 0 122400 -381.75868 -381.75868 9.0264337 1.3081134 26.806209 -1.0350211 -381.75868 0 122500 -381.75876 -381.75876 5.7381306 -0.42836551 11.392601 6.2501559 -381.75876 0 122600 -381.75878 -381.75878 -0.82166448 -0.22579751 -1.5545889 -0.68460706 -381.75878 0 122700 -381.75878 -381.75878 0.85679116 -0.77205292 2.1586841 1.1837423 -381.75878 0 122800 -381.75878 -381.75878 0.048591822 0.16560257 -0.30361247 0.28378537 -381.75878 0 122900 -381.75878 -381.75878 0.0003137945 0.0012175637 -0.0020354322 0.001759252 -381.75878 0 123000 -381.75878 -381.75878 -0.00010649617 -9.6408751e-05 -6.3859536e-05 -0.00015922022 -381.75878 0 123085 -381.75878 -381.75878 -1.4386277e-06 -6.2687461e-07 -2.970905e-06 -7.1810362e-07 -381.75878 0 Loop time of 0.973491 on 1 procs for 1022 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.553669009 -381.758781241 -381.758781241 Force two-norm initial, final = 8.69846 3.99186e-09 Force max component initial, final = 8.54028 3.73444e-09 Final line search alpha, max atom move = 1 3.73444e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84354 | 0.84354 | 0.84354 | 0.0 | 86.65 Neigh | 0.036084 | 0.036084 | 0.036084 | 0.0 | 3.71 Comm | 0.02132 | 0.02132 | 0.02132 | 0.0 | 2.19 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.12 Other | | 0.07114 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 89 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123085 -381.48295 -381.48295 1994.5539 929.82249 342.42841 4711.4108 -381.48295 0 123100 -381.54889 -381.54889 340.23836 -240.89131 447.84809 813.7583 -381.54889 0 123200 -381.60082 -381.60082 65.46847 33.048934 41.670208 121.68627 -381.60082 0 123300 -381.60557 -381.60557 2.4109713 10.911335 -2.9902897 -0.68813089 -381.60557 0 123400 -381.60559 -381.60559 0.17554589 0.64646367 0.74245727 -0.86228326 -381.60559 0 123500 -381.60559 -381.60559 1.397818e-05 4.2601315e-06 -1.8998369e-05 5.6672776e-05 -381.60559 0 123600 -381.60559 -381.60559 1.7944368e-09 -1.8580862e-07 1.338091e-07 5.7382827e-08 -381.60559 0 123657 -381.60559 -381.60559 8.6554517e-10 9.2665504e-09 -2.698022e-09 -3.9718929e-09 -381.60559 0 Loop time of 0.525577 on 1 procs for 572 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.482947774 -381.605588956 -381.605588956 Force two-norm initial, final = 6.12255 1.40551e-11 Force max component initial, final = 5.92097 1.17136e-11 Final line search alpha, max atom move = 1 1.17136e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46933 | 0.46933 | 0.46933 | 0.0 | 89.30 Neigh | 0.0057333 | 0.0057333 | 0.0057333 | 0.0 | 1.09 Comm | 0.010544 | 0.010544 | 0.010544 | 0.0 | 2.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.11 Other | | 0.03927 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123657 -381.49219 -381.49219 1631.576 1362.3761 335.04612 3197.3057 -381.49219 0 123700 -381.53708 -381.53708 235.45806 525.0051 52.416529 128.95256 -381.53708 0 123800 -381.54343 -381.54343 2.287705 10.23103 -7.7535627 4.3856473 -381.54343 0 123900 -381.5435 -381.5435 2.1117312 2.3585586 1.8447403 2.1318947 -381.5435 0 124000 -381.5435 -381.5435 -0.093411916 0.15398865 -0.16070587 -0.27351853 -381.5435 0 124100 -381.5435 -381.5435 -0.028151463 -0.029594479 -0.017319076 -0.037540834 -381.5435 0 124200 -381.5435 -381.5435 0.004289052 0.0066697292 0.00077351551 0.0054239114 -381.5435 0 124300 -381.5435 -381.5435 -0.0031198657 -0.0044458687 -0.0025078898 -0.0024058387 -381.5435 0 124318 -381.5435 -381.5435 -5.2773118e-05 -0.00090307754 -0.00099017099 0.0017349292 -381.5435 0 Loop time of 0.582163 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.492189723 -381.543503635 -381.543503635 Force two-norm initial, final = 4.47881 3.4258e-06 Force max component initial, final = 4.04386 2.19652e-06 Final line search alpha, max atom move = 1 2.19652e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5255 | 0.5255 | 0.5255 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011803 | 0.011803 | 0.011803 | 0.0 | 2.03 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.12 Other | | 0.04404 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2247 ave 2247 max 2247 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124318 -381.34247 -381.34247 2315.9658 2907.7759 1220.2617 2819.8598 -381.34247 0 124400 -381.40757 -381.40757 39.126181 5.423445 73.340533 38.614566 -381.40757 0 124500 -381.40954 -381.40954 -3.6835591 -3.2575275 0.51890416 -8.3120538 -381.40954 0 124600 -381.40954 -381.40954 0.21294471 0.2398686 0.34254109 0.05642445 -381.40954 0 124700 -381.40954 -381.40954 -0.0030063753 0.019015465 -0.01354241 -0.014492181 -381.40954 0 124800 -381.40954 -381.40954 -5.8430616e-06 -7.6780863e-06 -4.658289e-06 -5.1928097e-06 -381.40954 0 124900 -381.40954 -381.40954 -6.9001403e-09 -5.1608035e-09 8.3471396e-09 -2.3886757e-08 -381.40954 0 124901 -381.40954 -381.40954 1.0484113e-08 1.0933644e-08 1.0997617e-08 9.5210769e-09 -381.40954 0 Loop time of 0.521175 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.342471945 -381.409544753 -381.409544753 Force two-norm initial, final = 5.40654 2.96026e-11 Force max component initial, final = 3.69169 1.40256e-11 Final line search alpha, max atom move = 1 1.40256e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46986 | 0.46986 | 0.46986 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 2.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.12 Other | | 0.04009 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124901 -381.00972 -381.00972 2086.8498 2876.5432 1336.5144 2047.4917 -381.00972 0 125000 -381.09355 -381.09355 -15.811756 -5.7080326 2.5477988 -44.275034 -381.09355 0 125100 -381.09428 -381.09428 0.8710668 1.0167635 0.19877214 1.3976648 -381.09428 0 125200 -381.09428 -381.09428 0.001646324 0.0011021102 0.0017436865 0.0020931753 -381.09428 0 125300 -381.09428 -381.09428 6.6126732e-06 7.0632418e-06 6.6239329e-06 6.1508449e-06 -381.09428 0 125400 -381.09428 -381.09428 1.4663555e-09 5.9873152e-09 -1.6991293e-10 -1.4183358e-09 -381.09428 0 125404 -381.09428 -381.09428 -8.628361e-09 -1.032437e-08 -2.3210924e-09 -1.3239621e-08 -381.09428 0 Loop time of 0.464353 on 1 procs for 503 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.009722968 -381.094278308 -381.094278308 Force two-norm initial, final = 4.89081 2.19872e-11 Force max component initial, final = 3.66981 1.69219e-11 Final line search alpha, max atom move = 1 1.69219e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41826 | 0.41826 | 0.41826 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009264 | 0.009264 | 0.009264 | 0.0 | 2.00 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.14 Other | | 0.03609 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2241 ave 2241 max 2241 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125404 -380.43537 -380.43537 2155.3884 2821.3197 1614.2691 2030.5764 -380.43537 0 125500 -380.60067 -380.60067 108.57125 171.6996 90.911731 63.102407 -380.60067 0 125600 -380.60136 -380.60136 -2.4669932 -3.8302388 -3.9391114 0.36837047 -380.60136 0 125700 -380.60137 -380.60137 0.024054194 0.037973754 0.0030981016 0.031090725 -380.60137 0 125800 -380.60137 -380.60137 5.2768136e-05 -0.0015841519 0.0007311389 0.0010113174 -380.60137 0 125900 -380.60137 -380.60137 8.4027986e-09 6.2391404e-09 4.4622663e-08 -2.5653407e-08 -380.60137 0 125913 -380.60137 -380.60137 -7.956174e-09 -6.8424075e-09 -8.9950382e-09 -8.0310762e-09 -380.60137 0 Loop time of 0.457766 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.435367741 -380.601371959 -380.601371959 Force two-norm initial, final = 5.11255 2.1916e-11 Force max component initial, final = 3.61343 1.15657e-11 Final line search alpha, max atom move = 1 1.15657e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41027 | 0.41027 | 0.41027 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098956 | 0.0098956 | 0.0098956 | 0.0 | 2.16 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.03697 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125913 -379.90388 -379.90388 2049.1368 2236.9655 1494.5612 2415.8837 -379.90388 0 126000 -380.0842 -380.0842 -109.02864 -73.055555 -101.38882 -152.64154 -380.0842 0 126100 -380.08653 -380.08653 -16.584583 -33.84264 -10.744639 -5.1664718 -380.08653 0 126200 -380.08654 -380.08654 2.124568 3.8457997 1.2828147 1.2450895 -380.08654 0 126300 -380.08654 -380.08654 -0.28604191 -0.1142128 -0.76516425 0.02125133 -380.08654 0 126400 -380.08655 -380.08655 -0.58109747 -0.28913313 -0.60397711 -0.85018218 -380.08655 0 126500 -380.08655 -380.08655 0.02376232 0.30543416 -0.14961544 -0.084531759 -380.08655 0 126600 -380.08655 -380.08655 -0.24536525 -0.29004178 -0.22305618 -0.22299779 -380.08655 0 126700 -380.08655 -380.08655 0.00014538799 0.00024890293 0.00043506503 -0.00024780399 -380.08655 0 126800 -380.08655 -380.08655 1.8265533e-05 1.8117869e-05 2.2551966e-05 1.4126763e-05 -380.08655 0 126898 -380.08655 -380.08655 5.3495538e-09 5.3297587e-09 6.5156373e-09 4.2032653e-09 -380.08655 0 Loop time of 0.884483 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.903881088 -380.086545417 -380.086545417 Force two-norm initial, final = 4.97942 1.48614e-11 Force max component initial, final = 3.10769 8.41255e-12 Final line search alpha, max atom move = 1 8.41255e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7914 | 0.7914 | 0.7914 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 2.35 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.12 Other | | 0.07103 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126898 -379.45086 -379.45086 1877.565 1870.5679 1247.5191 2514.6078 -379.45086 0 126900 -379.46894 -379.46894 -263.08804 101.06873 2059.9117 -2950.2446 -379.46894 0 127000 -379.64963 -379.64963 -394.59795 -20.271777 -507.80898 -655.71311 -379.64963 0 127100 -379.65275 -379.65275 -5.6447487 -15.096387 -4.3953529 2.557494 -379.65275 0 127200 -379.65293 -379.65293 2.9933387 2.7141218 6.63767 -0.37177578 -379.65293 0 127300 -379.65293 -379.65293 -0.068646906 -0.024459357 -0.098981392 -0.08249997 -379.65293 0 127400 -379.65293 -379.65293 -0.00025336919 0.00066450227 -0.00083994349 -0.00058466637 -379.65293 0 127500 -379.65293 -379.65293 -2.049762e-06 -6.8729154e-06 -2.4422846e-06 3.1659139e-06 -379.65293 0 127519 -379.65293 -379.65293 1.1008531e-06 -5.148666e-07 3.7396363e-07 3.4434621e-06 -379.65293 0 Loop time of 0.558575 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.450859379 -379.652930368 -379.652930368 Force two-norm initial, final = 4.79785 6.35179e-09 Force max component initial, final = 3.2473 4.45215e-09 Final line search alpha, max atom move = 1 4.45215e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50313 | 0.50313 | 0.50313 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011525 | 0.011525 | 0.011525 | 0.0 | 2.06 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.12 Other | | 0.04312 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2247 ave 2247 max 2247 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127519 -379.5621 -379.5621 63.692406 342.69843 -65.826815 -85.794393 -379.5621 0 127600 -379.59216 -379.59216 34.931092 17.302809 45.551902 41.938566 -379.59216 0 127700 -379.59296 -379.59296 -7.7496489 -1.8888578 -15.019154 -6.3409349 -379.59296 0 127800 -379.59297 -379.59297 0.17928485 0.24672576 0.19721438 0.093914407 -379.59297 0 127900 -379.59297 -379.59297 -0.0019021233 -0.039257682 0.02084605 0.012705262 -379.59297 0 127963 -379.59297 -379.59297 0.00021951434 0.00034013733 2.1255707e-05 0.00029714998 -379.59297 0 Loop time of 0.392863 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.562097965 -379.592972734 -379.592972734 Force two-norm initial, final = 0.885213 5.85647e-07 Force max component initial, final = 0.442994 4.39352e-07 Final line search alpha, max atom move = 1 4.39352e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35411 | 0.35411 | 0.35411 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080068 | 0.0080068 | 0.0080068 | 0.0 | 2.04 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.13 Other | | 0.03017 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127963 -379.19189 -379.19189 765.67151 223.6763 600.49467 1472.8435 -379.19189 0 128000 -379.36436 -379.36436 -102.09462 435.79376 -302.75153 -439.32609 -379.36436 0 128100 -379.38421 -379.38421 -24.347701 -27.941801 -13.010368 -32.090932 -379.38421 0 128200 -379.3846 -379.3846 -1.2888147 -0.88277255 1.2337695 -4.217441 -379.3846 0 128300 -379.3846 -379.3846 -0.63288978 0.19338481 -2.55991 0.46785589 -379.3846 0 128400 -379.38461 -379.38461 -0.069123444 0.85232198 0.39234133 -1.4520336 -379.38461 0 128476 -379.38461 -379.38461 -0.02431945 -0.019215546 -0.022963183 -0.030779622 -379.38461 0 Loop time of 0.451691 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.191890012 -379.38460734 -379.38460734 Force two-norm initial, final = 2.88505 5.67539e-05 Force max component initial, final = 1.90315 3.97647e-05 Final line search alpha, max atom move = 1 3.97647e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40886 | 0.40886 | 0.40886 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088911 | 0.0088911 | 0.0088911 | 0.0 | 1.97 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.13 Other | | 0.03325 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128476 -379.23731 -379.23731 -209.30978 -617.28307 11.737316 -22.38357 -379.23731 0 128500 -379.40823 -379.40823 141.84494 106.24484 190.54318 128.74681 -379.40823 0 128600 -379.43909 -379.43909 71.426628 14.740432 88.426815 111.11264 -379.43909 0 128700 -379.43947 -379.43947 -0.82604736 -0.27217226 -1.9529135 -0.2530563 -379.43947 0 128800 -379.43949 -379.43949 0.87562964 0.88846551 0.78129892 0.9571245 -379.43949 0 128900 -379.43949 -379.43949 0.0014132366 0.0045637098 -0.0057685547 0.0054445546 -379.43949 0 129000 -379.43949 -379.43949 4.2311773e-06 7.9325065e-06 1.5071027e-06 3.2539227e-06 -379.43949 0 129100 -379.43949 -379.43949 1.561758e-07 -9.1662438e-08 2.6793665e-07 2.9225319e-07 -379.43949 0 129184 -379.43949 -379.43949 1.3960062e-09 1.3853859e-09 1.464912e-09 1.3377208e-09 -379.43949 0 Loop time of 0.637674 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.237311911 -379.439489977 -379.439489977 Force two-norm initial, final = 2.065 3.60269e-12 Force max component initial, final = 0.797663 1.89135e-12 Final line search alpha, max atom move = 1 1.89135e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5747 | 0.5747 | 0.5747 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013438 | 0.013438 | 0.013438 | 0.0 | 2.11 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.12 Other | | 0.04867 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129184 -379.4898 -379.4898 -550.93011 -1077.5451 -31.748582 -543.49661 -379.4898 0 129200 -379.63512 -379.63512 -10.140958 -7.5880544 41.218775 -64.053593 -379.63512 0 129300 -379.64336 -379.64336 -28.164732 12.317603 -75.090593 -21.721206 -379.64336 0 129400 -379.64378 -379.64378 -5.8547661 -5.3452466 -4.9565481 -7.2625036 -379.64378 0 129500 -379.64378 -379.64378 0.034381561 0.037626263 0.047410479 0.018107941 -379.64378 0 129600 -379.64378 -379.64378 9.5745777e-06 6.229081e-05 -3.1728595e-05 -1.8384819e-06 -379.64378 0 129700 -379.64378 -379.64378 2.672832e-08 7.3160452e-09 5.3275367e-08 1.9593547e-08 -379.64378 0 129756 -379.64378 -379.64378 8.2518812e-09 6.1612249e-09 6.0168455e-09 1.2577573e-08 -379.64378 0 Loop time of 0.536534 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.489796126 -379.64378299 -379.64378299 Force two-norm initial, final = 2.28407 2.30113e-11 Force max component initial, final = 1.39045 1.62207e-11 Final line search alpha, max atom move = 1 1.62207e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48437 | 0.48437 | 0.48437 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010666 | 0.010666 | 0.010666 | 0.0 | 1.99 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.12 Other | | 0.04071 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129756 -379.8555 -379.8555 -1512.3436 -2285.3476 -330.92773 -1920.7553 -379.8555 0 129800 -380.03379 -380.03379 -146.44522 -58.905573 -359.30249 -21.127607 -380.03379 0 129900 -380.03778 -380.03778 -7.2630832 -4.3675387 -11.597271 -5.8244401 -380.03778 0 130000 -380.03795 -380.03795 -6.8378443 -10.564996 -7.6269902 -2.321547 -380.03795 0 130100 -380.03795 -380.03795 0.16364932 0.40358718 -0.1362078 0.22356859 -380.03795 0 130200 -380.03795 -380.03795 -0.0028266306 -0.020839821 0.022066537 -0.0097066081 -380.03795 0 130218 -380.03795 -380.03795 -0.00037223887 0.0011465527 -0.00027110439 -0.0019921649 -380.03795 0 Loop time of 0.423613 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.855502373 -380.037953937 -380.037953937 Force two-norm initial, final = 4.16772 4.07571e-06 Force max component initial, final = 2.94377 2.56386e-06 Final line search alpha, max atom move = 1 2.56386e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38251 | 0.38251 | 0.38251 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084848 | 0.0084848 | 0.0084848 | 0.0 | 2.00 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.12 Other | | 0.03202 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130218 -380.37187 -380.37187 -1742.0829 -2296.1839 -684.03829 -2246.0264 -380.37187 0 130300 -380.57798 -380.57798 -2.2530173 21.703978 -75.676872 47.213842 -380.57798 0 130400 -380.58172 -380.58172 -1.3958968 -0.16406557 -5.7411333 1.7175084 -380.58172 0 130500 -380.58173 -380.58173 -0.053903097 -0.01041595 -0.10963587 -0.04165747 -380.58173 0 130600 -380.58173 -380.58173 0.028329258 0.031194101 0.02817322 0.025620454 -380.58173 0 130700 -380.58173 -380.58173 8.1545924e-06 9.4212588e-06 6.6296804e-06 8.4128379e-06 -380.58173 0 130711 -380.58173 -380.58173 -5.0494645e-07 1.5863583e-06 -1.3593817e-06 -1.741816e-06 -380.58173 0 Loop time of 0.437364 on 1 procs for 493 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.371867474 -380.581730737 -380.581730737 Force two-norm initial, final = 4.41627 3.97224e-09 Force max component initial, final = 2.94504 2.2325e-09 Final line search alpha, max atom move = 1 2.2325e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39511 | 0.39511 | 0.39511 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085869 | 0.0085869 | 0.0085869 | 0.0 | 1.96 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.13 Other | | 0.03301 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130711 -381.0046 -381.0046 -2089.3508 -2389.4768 -1044.3714 -2834.2042 -381.0046 0 130800 -381.2378 -381.2378 224.28341 132.2207 189.08845 351.54109 -381.2378 0 130900 -381.24962 -381.24962 -21.967974 -17.583952 -34.260176 -14.059793 -381.24962 0 131000 -381.24971 -381.24971 -0.73907026 -4.6095097 3.8854014 -1.4931025 -381.24971 0 131100 -381.24972 -381.24972 0.034455089 0.03947318 0.025902475 0.037989613 -381.24972 0 131128 -381.24972 -381.24972 0.038372414 0.023214876 0.071498986 0.020403378 -381.24972 0 Loop time of 0.401466 on 1 procs for 417 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.004601167 -381.249715502 -381.249715502 Force two-norm initial, final = 5.02946 0.000101881 Force max component initial, final = 3.61456 9.05354e-05 Final line search alpha, max atom move = 1 9.05354e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34494 | 0.34494 | 0.34494 | 0.0 | 85.92 Neigh | 0.019872 | 0.019872 | 0.019872 | 0.0 | 4.95 Comm | 0.0084803 | 0.0084803 | 0.0084803 | 0.0 | 2.11 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.12 Other | | 0.02759 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131128 -381.72262 -381.72262 -1965.4064 -2313.601 -995.19581 -2587.4223 -381.72262 0 131200 -381.90947 -381.90947 -296.3249 -81.92708 -610.19006 -196.85754 -381.90947 0 131300 -381.93737 -381.93737 -6.1890601 -5.5839667 5.3959778 -18.379191 -381.93737 0 131400 -381.94124 -381.94124 23.942309 27.524416 15.463471 28.839041 -381.94124 0 131500 -384.39514 -384.39514 -77.594036 30.694053 -405.80505 142.32889 -384.39514 0 131600 -384.53064 -384.53064 96.855922 190.33609 105.5516 -5.3199268 -384.53064 0 131700 -384.53117 -384.53117 9.8458411 14.082337 12.704256 2.750931 -384.53117 0 131800 -384.53118 -384.53118 -0.35899807 -0.39542671 -0.34893471 -0.3326328 -384.53118 0 131853 -384.53118 -384.53118 -0.0023785997 -0.0024240935 -0.0049316581 0.00021995233 -384.53118 0 Loop time of 0.701314 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.722621752 -384.531184319 -384.531184319 Force two-norm initial, final = 4.65953 8.12312e-06 Force max component initial, final = 3.27273 6.06521e-06 Final line search alpha, max atom move = 1 6.06521e-06 Iterations, force evaluations = 725 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60528 | 0.60528 | 0.60528 | 0.0 | 86.31 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 4.33 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 2.09 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.12 Other | | 0.05006 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131853 -384.94721 -384.94721 -2099.177 -3143.0175 -940.44387 -2214.0695 -384.94721 0 131900 -385.10751 -385.10751 -209.57163 -481.70773 -85.891038 -61.116136 -385.10751 0 132000 -385.11039 -385.11039 17.744714 10.49578 24.026228 18.712134 -385.11039 0 132100 -385.11042 -385.11042 -0.01716325 0.074381679 -0.096322951 -0.029548476 -385.11042 0 132200 -385.11042 -385.11042 -5.2339769e-07 -2.4791529e-05 3.194822e-05 -8.7268842e-06 -385.11042 0 132300 -385.11042 -385.11042 -4.4527107e-09 -7.7475532e-09 -3.7257567e-09 -1.8848221e-09 -385.11042 0 132301 -385.11042 -385.11042 5.0310215e-09 4.8489027e-09 5.8281691e-09 4.4159928e-09 -385.11042 0 Loop time of 0.431878 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.947208429 -385.11041541 -385.11041541 Force two-norm initial, final = 4.99306 1.48398e-11 Force max component initial, final = 3.8757 7.15855e-12 Final line search alpha, max atom move = 1 7.15855e-12 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39175 | 0.39175 | 0.39175 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008045 | 0.008045 | 0.008045 | 0.0 | 1.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.12 Other | | 0.03148 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15200 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15200 Ave neighs/atom = 131.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132301 -385.35988 -385.35988 -1886.1183 -2796.1463 -827.19044 -2035.0181 -385.35988 0 132400 -385.43716 -385.43716 4.3269963 -11.18658 11.982217 12.185352 -385.43716 0 132500 -385.43718 -385.43718 0.51393496 -0.51081032 -0.44331418 2.4959294 -385.43718 0 132600 -385.43718 -385.43718 0.58403538 1.1588174 0.93639901 -0.34311024 -385.43718 0 132700 -385.43718 -385.43718 0.0082423465 0.0099722636 0.019405624 -0.0046508475 -385.43718 0 132800 -385.43718 -385.43718 3.2912191e-06 1.9617549e-06 -7.720193e-06 1.5632095e-05 -385.43718 0 132805 -385.43718 -385.43718 7.9743958e-06 -9.673514e-06 3.3417928e-05 1.787739e-07 -385.43718 0 Loop time of 0.4735 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.359884669 -385.437178593 -385.437178593 Force two-norm initial, final = 4.43756 6.22317e-08 Force max component initial, final = 3.43503 4.08963e-08 Final line search alpha, max atom move = 1 4.08963e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42891 | 0.42891 | 0.42891 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092335 | 0.0092335 | 0.0092335 | 0.0 | 1.95 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.11 Other | | 0.03471 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15200 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15200 Ave neighs/atom = 131.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132805 -385.59023 -385.59023 -1457.1338 -1837.9925 -468.58076 -2064.8281 -385.59023 0 132900 -385.65902 -385.65902 -2.0166333 -0.50426903 0.79449478 -6.3401256 -385.65902 0 133000 -385.65903 -385.65903 0.33317569 0.25105824 0.77006823 -0.02159941 -385.65903 0 133100 -385.65903 -385.65903 0.13597409 0.10861665 0.13902033 0.16028529 -385.65903 0 133200 -385.65903 -385.65903 5.2542873e-07 -2.3430174e-05 2.9084065e-05 -4.0776055e-06 -385.65903 0 133294 -385.65903 -385.65903 -5.4272817e-10 1.7267536e-09 -2.5420823e-10 -3.1007299e-09 -385.65903 0 Loop time of 0.455419 on 1 procs for 489 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.590229087 -385.659025233 -385.659025233 Force two-norm initial, final = 3.52186 5.81486e-12 Force max component initial, final = 2.52776 3.79457e-12 Final line search alpha, max atom move = 1 3.79457e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.411 | 0.411 | 0.411 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088861 | 0.0088861 | 0.0088861 | 0.0 | 1.95 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.03493 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15276 Ave neighs/atom = 131.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133294 -385.80635 -385.80635 -1344.3073 -1661.4907 -475.23211 -1896.1991 -385.80635 0 133300 -385.87177 -385.87177 404.09251 682.04594 24.9113 505.3203 -385.87177 0 133400 -385.90419 -385.90419 -9.533868 -17.319829 -29.930919 18.649144 -385.90419 0 133500 -385.90453 -385.90453 2.0449836 -0.013887598 1.3894243 4.7594141 -385.90453 0 133584 -385.90453 -385.90453 0.030424978 0.029523695 -0.028686625 0.090437863 -385.90453 0 Loop time of 0.274123 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.806349136 -385.904530932 -385.904530932 Force two-norm initial, final = 3.25412 0.000149726 Force max component initial, final = 2.3145 0.00011039 Final line search alpha, max atom move = 1 0.00011039 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24449 | 0.24449 | 0.24449 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051997 | 0.0051997 | 0.0051997 | 0.0 | 1.90 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.13 Other | | 0.02403 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15284 ave 15284 max 15284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15284 Ave neighs/atom = 131.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133584 -386.13889 -386.13889 -1106.5755 -548.73252 -352.38085 -2418.613 -386.13889 0 133600 -386.2586 -386.2586 -566.06518 -1306.3621 -460.70594 68.872448 -386.2586 0 133700 -386.32062 -386.32062 6.0867662 4.9280743 -3.6433969 16.975621 -386.32062 0 133800 -386.32085 -386.32085 -0.76100424 0.21138268 -0.17299182 -2.3214036 -386.32085 0 133900 -386.32085 -386.32085 -0.0017124704 -0.0018631062 -0.0095226705 0.0062483656 -386.32085 0 134000 -386.32085 -386.32085 3.6990058e-07 3.5241477e-07 4.1663257e-07 3.406544e-07 -386.32085 0 134100 -386.32085 -386.32085 1.1169997e-09 2.311447e-09 -2.4198252e-09 3.4593772e-09 -386.32085 0 134105 -386.32085 -386.32085 -7.867581e-09 -5.2181503e-09 -7.0547306e-09 -1.1329862e-08 -386.32085 0 Loop time of 0.49639 on 1 procs for 521 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.138893631 -386.320850887 -386.320850887 Force two-norm initial, final = 3.20191 1.75404e-11 Force max component initial, final = 2.94105 1.38029e-11 Final line search alpha, max atom move = 1 1.38029e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44779 | 0.44779 | 0.44779 | 0.0 | 90.21 Neigh | 0.0026066 | 0.0026066 | 0.0026066 | 0.0 | 0.53 Comm | 0.010186 | 0.010186 | 0.010186 | 0.0 | 2.05 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.11 Other | | 0.03513 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 6 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134105 -386.68389 -386.68389 -1413.8095 -484.5254 -489.6635 -3267.2397 -386.68389 0 134200 -387.03805 -387.03805 670.70536 1316.799 1039.3051 -343.98805 -387.03805 0 134300 -387.05287 -387.05287 4.4286732 15.693227 -3.1715979 0.764391 -387.05287 0 134400 -387.05292 -387.05292 1.5819001 4.1913811 0.71332504 -0.15900589 -387.05292 0 134500 -387.05292 -387.05292 -0.12977667 0.21021674 -0.5299532 -0.069593555 -387.05292 0 134600 -387.05292 -387.05292 -0.029612296 0.038922067 -0.16475586 0.0369969 -387.05292 0 134618 -387.05292 -387.05292 -0.028294827 -0.051421127 -0.018098959 -0.015364394 -387.05292 0 Loop time of 0.491641 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.683893351 -387.052921738 -387.052921738 Force two-norm initial, final = 4.21087 7.40805e-05 Force max component initial, final = 3.95045 6.12823e-05 Final line search alpha, max atom move = 1 6.12823e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44674 | 0.44674 | 0.44674 | 0.0 | 90.87 Neigh | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.09 Comm | 0.0091791 | 0.0091791 | 0.0091791 | 0.0 | 1.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.12 Other | | 0.03463 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134618 -387.53863 -387.53863 -665.05762 872.14872 -348.67973 -2518.6418 -387.53863 0 134700 -388.04395 -388.04395 -36.488146 -63.182912 -10.768984 -35.512543 -388.04395 0 134800 -388.0459 -388.0459 -17.068283 -23.460215 -22.843605 -4.9010301 -388.0459 0 134900 -388.04591 -388.04591 0.0082824664 0.0095142709 0.0075282389 0.0078048894 -388.04591 0 135000 -388.04591 -388.04591 -2.2256875e-08 -8.8456394e-08 7.5290294e-08 -5.3604525e-08 -388.04591 0 135025 -388.04591 -388.04591 -6.3650601e-08 -1.0699773e-07 -4.4565932e-08 -3.9388144e-08 -388.04591 0 Loop time of 0.394999 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.538630146 -388.045910093 -388.045910093 Force two-norm initial, final = 3.56367 1.45659e-10 Force max component initial, final = 3.01505 1.26909e-10 Final line search alpha, max atom move = 1 1.26909e-10 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.347 | 0.347 | 0.347 | 0.0 | 87.85 Neigh | 0.012102 | 0.012102 | 0.012102 | 0.0 | 3.06 Comm | 0.0079205 | 0.0079205 | 0.0079205 | 0.0 | 2.01 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.11 Other | | 0.02744 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15868 ave 15868 max 15868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15868 Ave neighs/atom = 136.793 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135025 -387.73645 -387.73645 484.20428 731.83523 401.4231 319.3545 -387.73645 0 135100 -387.91139 -387.91139 -5.0062397 -13.272731 3.0948315 -4.8408199 -387.91139 0 135200 -387.9114 -387.9114 0.03999536 0.02957516 0.0093919767 0.081018942 -387.9114 0 135300 -387.9114 -387.9114 0.068604439 0.016110318 0.13494619 0.054756811 -387.9114 0 135400 -387.9114 -387.9114 -1.5346527e-05 0.00075721504 -0.00031161687 -0.00049163775 -387.9114 0 135500 -387.9114 -387.9114 3.0214242e-09 -2.5234748e-11 1.0274865e-08 -1.1853574e-09 -387.9114 0 135600 -387.9114 -387.9114 -9.1050139e-10 -1.6792874e-09 4.3942946e-09 -5.4465114e-09 -387.9114 0 135646 -387.9114 -387.9114 7.475862e-11 -2.2697292e-10 1.440134e-09 -9.8888522e-10 -387.9114 0 Loop time of 0.585752 on 1 procs for 621 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.736448876 -387.911404809 -387.911404809 Force two-norm initial, final = 1.71711 2.65252e-12 Force max component initial, final = 0.871551 1.71563e-12 Final line search alpha, max atom move = 1 1.71563e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53283 | 0.53283 | 0.53283 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010812 | 0.010812 | 0.010812 | 0.0 | 1.85 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.12 Other | | 0.04132 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135646 -386.03971 -386.03971 4132.1125 4781.2623 2875.513 4739.5623 -386.03971 0 135700 -386.47287 -386.47287 -22.338842 41.193129 -70.842184 -37.367471 -386.47287 0 135800 -386.47487 -386.47487 -1.8450883 -1.7865345 1.3383556 -5.0870859 -386.47487 0 135900 -386.47488 -386.47488 0.034665035 -0.004909896 0.036856886 0.072048115 -386.47488 0 136000 -386.47488 -386.47488 -0.00020792369 -0.00024663997 -0.00016324521 -0.00021388589 -386.47488 0 136100 -386.47488 -386.47488 3.8040197e-10 5.1782667e-09 -4.0922487e-10 -3.6278359e-09 -386.47488 0 136185 -386.47488 -386.47488 -1.197901e-09 -1.132348e-09 -8.1082082e-10 -1.6505341e-09 -386.47488 0 Loop time of 0.518281 on 1 procs for 539 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.039707987 -386.474876013 -386.474876013 Force two-norm initial, final = 8.95411 3.00358e-12 Force max component initial, final = 5.69537 1.9636e-12 Final line search alpha, max atom move = 1 1.9636e-12 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47121 | 0.47121 | 0.47121 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095162 | 0.0095162 | 0.0095162 | 0.0 | 1.84 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.12 Other | | 0.03685 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136185 -383.84819 -383.84819 6948.0388 6996.5402 4085.4476 9762.1286 -383.84819 0 136200 -384.51764 -384.51764 -374.27179 594.28835 -1189.3126 -527.79116 -384.51764 0 136300 -384.72215 -384.72215 -61.856239 -80.664718 -83.600416 -21.303583 -384.72215 0 136400 -384.72368 -384.72368 9.3041181 11.758146 0.81786601 15.336342 -384.72368 0 136500 -384.7237 -384.7237 -0.059418163 -0.65145567 -0.036278115 0.50947929 -384.7237 0 136600 -384.7237 -384.7237 0.0010082535 -0.00064137976 0.00068602193 0.0029801182 -384.7237 0 136700 -384.7237 -384.7237 6.4486597e-09 2.6400576e-07 -1.1698257e-07 -1.2767722e-07 -384.7237 0 136785 -384.7237 -384.7237 1.2792941e-09 -2.2022616e-11 1.6965501e-09 2.163355e-09 -384.7237 0 Loop time of 0.573743 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.848190015 -384.723702632 -384.723702632 Force two-norm initial, final = 15.454 5.26481e-12 Force max component initial, final = 11.685 2.57625e-12 Final line search alpha, max atom move = 1 2.57625e-12 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50768 | 0.50768 | 0.50768 | 0.0 | 88.49 Neigh | 0.012986 | 0.012986 | 0.012986 | 0.0 | 2.26 Comm | 0.011427 | 0.011427 | 0.011427 | 0.0 | 1.99 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.12 Other | | 0.04086 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136785 -382.75302 -382.75302 5955.9424 3925.6876 3417.0727 10525.067 -382.75302 0 136800 -383.33159 -383.33159 -2460.619 -2284.6113 -3768.5104 -1328.7353 -383.33159 0 136900 -383.54194 -383.54194 320.67879 -837.13081 2058.5042 -259.33704 -383.54194 0 137000 -383.60135 -383.60135 -26.905018 52.604656 -125.26797 -8.0517398 -383.60135 0 137100 -383.60234 -383.60234 -11.033944 -13.667365 1.7914079 -21.225874 -383.60234 0 137200 -383.60235 -383.60235 -0.93356268 -0.55890711 -0.57784933 -1.6639316 -383.60235 0 137300 -383.60235 -383.60235 -0.055870844 -0.0057152243 -0.11385632 -0.048040983 -383.60235 0 137400 -383.60235 -383.60235 -0.016306726 -0.031640869 -0.0091254155 -0.0081538946 -383.60235 0 137500 -383.60235 -383.60235 0.018843203 -0.057712177 0.030365354 0.083876433 -383.60235 0 137600 -383.60235 -383.60235 5.3533082e-06 1.1262347e-05 6.316502e-06 -1.518924e-06 -383.60235 0 137700 -383.60235 -383.60235 5.9887266e-09 1.5777899e-08 -9.3018646e-09 1.1490146e-08 -383.60235 0 137726 -383.60235 -383.60235 -4.8687191e-09 -3.5257446e-09 -3.7857812e-09 -7.2946315e-09 -383.60235 0 Loop time of 0.885539 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.753017457 -383.602350479 -383.602350479 Force two-norm initial, final = 14.4803 1.12917e-11 Force max component initial, final = 12.7344 8.78179e-12 Final line search alpha, max atom move = 1 8.78179e-12 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78798 | 0.78798 | 0.78798 | 0.0 | 88.98 Neigh | 0.010677 | 0.010677 | 0.010677 | 0.0 | 1.21 Comm | 0.017814 | 0.017814 | 0.017814 | 0.0 | 2.01 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.11 Other | | 0.06787 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137726 -382.66478 -382.66478 4271.5841 3166.0493 1674.5068 7974.1963 -382.66478 0 137800 -382.97214 -382.97214 -3.1673938 -0.66777143 13.793744 -22.628153 -382.97214 0 137900 -382.97703 -382.97703 -70.605234 -103.41231 -61.386589 -47.0168 -382.97703 0 138000 -382.97728 -382.97728 -0.17461859 -1.1542566 0.25045707 0.37994373 -382.97728 0 138100 -382.97728 -382.97728 -0.0044599996 -0.012885208 -0.0024518907 0.0019570998 -382.97728 0 138200 -382.97728 -382.97728 -2.7140611e-05 -8.9444847e-06 -6.2346057e-05 -1.013129e-05 -382.97728 0 138300 -382.97728 -382.97728 -1.8657405e-07 -3.6779661e-07 3.6135729e-07 -5.5328284e-07 -382.97728 0 138400 -382.97728 -382.97728 2.7219909e-09 -9.1682131e-10 7.500889e-10 8.332705e-09 -382.97728 0 138412 -382.97728 -382.97728 1.0237771e-08 -6.4982614e-08 4.1741169e-08 5.3954757e-08 -382.97728 0 Loop time of 0.645652 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.664779538 -382.977275663 -382.977275663 Force two-norm initial, final = 10.9215 1.17225e-10 Force max component initial, final = 9.80921 8.05902e-11 Final line search alpha, max atom move = 1 8.05902e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5645 | 0.5645 | 0.5645 | 0.0 | 87.43 Neigh | 0.018681 | 0.018681 | 0.018681 | 0.0 | 2.89 Comm | 0.01338 | 0.01338 | 0.01338 | 0.0 | 2.07 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.12 Other | | 0.0482 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138412 -382.4272 -382.4272 3173.5991 1803.9487 1304.6848 6412.1638 -382.4272 0 138500 -382.63111 -382.63111 -183.51303 -368.97738 361.70427 -543.26598 -382.63111 0 138600 -382.63627 -382.63627 6.3445253 22.214937 -4.0028131 0.82145196 -382.63627 0 138700 -382.63632 -382.63632 -0.3893048 -0.56517962 -0.12538027 -0.4773545 -382.63632 0 138800 -382.63633 -382.63633 0.0095598829 -1.6918319 -1.4444598 3.1649714 -382.63633 0 138900 -382.63633 -382.63633 0.00039019483 0.00039095363 0.0004372941 0.00034233676 -382.63633 0 139000 -382.63633 -382.63633 1.4418671e-08 5.3546187e-08 -9.6191451e-08 8.5901275e-08 -382.63633 0 139052 -382.63633 -382.63633 -3.5535465e-08 -6.1220677e-08 -2.609471e-08 -1.9291007e-08 -382.63633 0 Loop time of 0.602244 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.427204326 -382.636326173 -382.636326173 Force two-norm initial, final = 8.53392 8.76485e-11 Force max component initial, final = 7.95387 7.65633e-11 Final line search alpha, max atom move = 1 7.65633e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52959 | 0.52959 | 0.52959 | 0.0 | 87.94 Neigh | 0.015435 | 0.015435 | 0.015435 | 0.0 | 2.56 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 2.07 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.13 Other | | 0.04388 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 128.414 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139052 -382.28956 -382.28956 2319.6321 1863.8461 905.01832 4190.0318 -382.28956 0 139100 -382.40016 -382.40016 -74.407672 -76.375426 38.889614 -185.73721 -382.40016 0 139200 -382.41654 -382.41654 -45.694794 -76.589192 -68.961614 8.4664237 -382.41654 0 139300 -382.41686 -382.41686 -5.2461485 -16.194369 -3.1378305 3.593754 -382.41686 0 139400 -382.41687 -382.41687 -0.025968579 -0.12677834 0.05241498 -0.0035423758 -382.41687 0 139500 -382.41687 -382.41687 0.00045291929 0.001565484 -0.00022157939 1.485323e-05 -382.41687 0 139600 -382.41687 -382.41687 7.1995687e-05 0.00011950693 0.00015439734 -5.7917205e-05 -382.41687 0 139655 -382.41687 -382.41687 -0.00016688076 -8.6491349e-06 -0.00096262285 0.00047062972 -382.41687 0 Loop time of 0.540953 on 1 procs for 603 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.289563974 -382.416868634 -382.416868634 Force two-norm initial, final = 5.90812 1.45544e-06 Force max component initial, final = 5.23751 1.2106e-06 Final line search alpha, max atom move = 1 1.2106e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48756 | 0.48756 | 0.48756 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 1.97 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.11 Other | | 0.04202 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 15000 ave 15000 max 15000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15000 Ave neighs/atom = 129.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139655 -382.00232 -382.00232 2251.9522 2453.7581 965.49206 3336.6066 -382.00232 0 139700 -382.07872 -382.07872 -223.80641 10.514944 -428.40392 -253.53025 -382.07872 0 139800 -382.09032 -382.09032 27.257682 36.611587 41.091811 4.0696471 -382.09032 0 139900 -382.09035 -382.09035 0.036811383 0.030745196 -0.19552138 0.27521034 -382.09035 0 140000 -382.09035 -382.09035 -0.001575921 -0.001719418 -0.001871364 -0.001136981 -382.09035 0 140100 -382.09035 -382.09035 -2.0909905e-07 -3.1965401e-07 -1.6572489e-07 -1.4191824e-07 -382.09035 0 140200 -382.09035 -382.09035 -3.6536235e-09 -6.9343204e-09 -5.4357266e-10 -3.4829775e-09 -382.09035 0 140230 -382.09035 -382.09035 -1.0951565e-09 -9.7478731e-10 -7.9502987e-10 -1.5156524e-09 -382.09035 0 Loop time of 0.512958 on 1 procs for 575 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.002323015 -382.090354116 -382.090354116 Force two-norm initial, final = 5.39818 3.0881e-12 Force max component initial, final = 4.19484 1.90762e-12 Final line search alpha, max atom move = 1 1.90762e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46191 | 0.46191 | 0.46191 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010036 | 0.010036 | 0.010036 | 0.0 | 1.96 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.12 Other | | 0.04028 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14948 ave 14948 max 14948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14948 Ave neighs/atom = 128.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140230 -381.4134 -381.4134 2242.7076 2980.0549 1053.4877 2694.5803 -381.4134 0 140300 -381.56191 -381.56191 214.83166 3.0324882 231.95011 409.51238 -381.56191 0 140400 -381.57157 -381.57157 -120.71959 -238.03586 -102.56605 -21.55684 -381.57157 0 140500 -381.57208 -381.57208 3.3191273 4.0265971 -0.73543288 6.6662176 -381.57208 0 140600 -381.57209 -381.57209 -0.01726754 -0.018869627 -0.12110527 0.088172281 -381.57209 0 140700 -381.57209 -381.57209 5.0033657e-06 8.1018078e-05 -3.4833815e-05 -3.1174165e-05 -381.57209 0 140800 -381.57209 -381.57209 -3.1585598e-08 -5.0427339e-08 -2.2722628e-08 -2.1606826e-08 -381.57209 0 140863 -381.57209 -381.57209 5.3022615e-09 1.9706524e-09 7.6396285e-09 6.2965036e-09 -381.57209 0 Loop time of 0.58166 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.41339978 -381.572093359 -381.572093359 Force two-norm initial, final = 5.36149 1.48685e-11 Force max component initial, final = 3.76508 9.69308e-12 Final line search alpha, max atom move = 1 9.69308e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52483 | 0.52483 | 0.52483 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012047 | 0.012047 | 0.012047 | 0.0 | 2.07 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.12 Other | | 0.04396 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140863 -380.72368 -380.72368 2192.7778 2775.8013 919.48677 2883.0455 -380.72368 0 140900 -380.91051 -380.91051 -425.05712 -62.971168 -523.21928 -688.98091 -380.91051 0 141000 -380.92275 -380.92275 -30.764782 -112.52365 -6.4868698 26.716173 -380.92275 0 141100 -380.92363 -380.92363 4.8316086 5.0646042 3.8221711 5.6080504 -380.92363 0 141200 -380.92365 -380.92365 0.39326482 -0.30821288 2.3948093 -0.90680192 -380.92365 0 141300 -380.92365 -380.92365 -0.00071412781 0.0053864184 -0.0068685089 -0.00066029294 -380.92365 0 141400 -380.92365 -380.92365 4.3842587e-06 2.4208086e-05 3.2751001e-05 -4.3806311e-05 -380.92365 0 141500 -380.92365 -380.92365 8.1384755e-09 8.3886623e-09 3.2691373e-08 -1.6664609e-08 -380.92365 0 141600 -380.92365 -380.92365 6.822657e-10 1.0630966e-09 1.5595518e-09 -5.7585123e-10 -380.92365 0 141618 -380.92365 -380.92365 2.7641323e-09 3.1988205e-09 -1.5839826e-09 6.6775591e-09 -380.92365 0 Loop time of 0.6789 on 1 procs for 755 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.723675724 -380.923649659 -380.923649659 Force two-norm initial, final = 5.47128 9.82657e-12 Force max component initial, final = 3.66032 8.48721e-12 Final line search alpha, max atom move = 1 8.48721e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60722 | 0.60722 | 0.60722 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 2.05 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.13 Other | | 0.05673 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141618 -380.08059 -380.08059 2549.7438 3096.7735 947.18937 3605.2686 -380.08059 0 141700 -380.32023 -380.32023 -37.035545 -65.087727 53.177717 -99.196623 -380.32023 0 141800 -380.32452 -380.32452 0.98647177 1.246823 -3.0739628 4.7865552 -380.32452 0 141900 -380.32456 -380.32456 0.0068332358 0.53714133 -0.33479484 -0.18184679 -380.32456 0 142000 -380.32456 -380.32456 0.077256874 0.21580256 0.070193277 -0.054225214 -380.32456 0 142057 -380.32456 -380.32456 9.1643041e-05 4.8619871e-05 -0.00022051061 0.00044681986 -380.32456 0 Loop time of 0.398497 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.080587297 -380.324558172 -380.324558172 Force two-norm initial, final = 6.54825 1.19721e-06 Force max component initial, final = 4.59868 5.70666e-07 Final line search alpha, max atom move = 1 5.70666e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3599 | 0.3599 | 0.3599 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079958 | 0.0079958 | 0.0079958 | 0.0 | 2.01 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.11 Other | | 0.03007 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142057 -379.64464 -379.64464 2148.9886 2361.9921 570.38065 3514.5932 -379.64464 0 142100 -379.87272 -379.87272 -156.46251 -190.34973 -122.93729 -156.1005 -379.87272 0 142200 -379.88615 -379.88615 -73.312226 -23.310417 -99.94301 -96.68325 -379.88615 0 142300 -379.88719 -379.88719 0.59003108 2.361282 0.47296538 -1.0641541 -379.88719 0 142400 -379.88719 -379.88719 0.10425503 -0.017249417 0.27624945 0.053765046 -379.88719 0 142500 -379.88719 -379.88719 0.012258601 -0.0019505624 0.02046988 0.018256484 -379.88719 0 142531 -379.88719 -379.88719 -0.0012957601 -0.010744166 -0.010431131 0.017288016 -379.88719 0 Loop time of 0.426027 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.644640608 -379.887190859 -379.887190859 Force two-norm initial, final = 5.95569 3.14e-05 Force max component initial, final = 4.50704 2.21872e-05 Final line search alpha, max atom move = 1 2.21872e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38462 | 0.38462 | 0.38462 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091162 | 0.0091162 | 0.0091162 | 0.0 | 2.14 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.12 Other | | 0.03168 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142531 -379.47323 -379.47323 824.74459 508.20593 188.53761 1777.4902 -379.47323 0 142600 -379.64176 -379.64176 -268.41317 -84.380861 -38.957144 -681.90151 -379.64176 0 142700 -379.64342 -379.64342 9.260426 24.547079 0.0038774706 3.2303217 -379.64342 0 142800 -379.64345 -379.64345 3.9766607 5.650787 4.0488408 2.2303544 -379.64345 0 142900 -379.64345 -379.64345 -0.032501436 0.042793281 -0.061872744 -0.078424845 -379.64345 0 143000 -379.64345 -379.64345 -5.1539823e-09 -4.932873e-08 1.0739042e-08 2.3127741e-08 -379.64345 0 143005 -379.64345 -379.64345 2.5760227e-07 -1.3263372e-07 4.282248e-07 4.7721574e-07 -379.64345 0 Loop time of 0.432541 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.473230976 -379.643450249 -379.643450249 Force two-norm initial, final = 3.14092 1.42398e-09 Force max component initial, final = 2.28883 6.14474e-10 Final line search alpha, max atom move = 1 6.14474e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38998 | 0.38998 | 0.38998 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090985 | 0.0090985 | 0.0090985 | 0.0 | 2.10 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.12 Other | | 0.03285 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143005 -379.4068 -379.4068 94.670834 -391.63946 -138.19431 813.84628 -379.4068 0 143100 -379.60384 -379.60384 -29.671508 -42.12915 -46.241196 -0.64417722 -379.60384 0 143200 -379.60553 -379.60553 0.51905866 2.8121413 -2.2614037 1.0064383 -379.60553 0 143300 -379.60556 -379.60556 -0.61136654 -0.52087627 -1.1653258 -0.14789752 -379.60556 0 143400 -379.60556 -379.60556 -0.010332677 -0.01423344 -0.013624132 -0.0031404605 -379.60556 0 143500 -379.60556 -379.60556 -7.4379454e-05 1.6369137e-05 -0.00014314445 -9.6363046e-05 -379.60556 0 143542 -379.60556 -379.60556 -2.1548451e-05 -2.625352e-05 -7.7741031e-06 -3.061773e-05 -379.60556 0 Loop time of 0.475903 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.406804609 -379.605561794 -379.605561794 Force two-norm initial, final = 2.30907 6.44639e-08 Force max component initial, final = 1.04957 3.94535e-08 Final line search alpha, max atom move = 1 3.94535e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42936 | 0.42936 | 0.42936 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094156 | 0.0094156 | 0.0094156 | 0.0 | 1.98 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.13 Other | | 0.03643 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143542 -379.60535 -379.60535 -725.03859 -1086.722 -473.80514 -614.58861 -379.60535 0 143600 -379.76018 -379.76018 36.401698 21.01232 53.029054 35.16372 -379.76018 0 143700 -379.76163 -379.76163 -7.8990151 -24.99302 -9.3136053 10.60958 -379.76163 0 143800 -379.76165 -379.76165 -0.60007144 -1.8021045 -2.5396369 2.541527 -379.76165 0 143900 -379.76165 -379.76165 -0.029802174 -0.011894547 -0.082205532 0.0046935565 -379.76165 0 144000 -379.76165 -379.76165 3.2883837e-05 -0.00038302716 0.0019016177 -0.001419939 -379.76165 0 144043 -379.76165 -379.76165 -4.6814595e-07 -1.171035e-05 2.7188624e-06 7.5870495e-06 -379.76165 0 Loop time of 0.454473 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.605348722 -379.761654047 -379.761654047 Force two-norm initial, final = 2.43531 2.58321e-08 Force max component initial, final = 1.40301 1.51049e-08 Final line search alpha, max atom move = 1 1.51049e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41115 | 0.41115 | 0.41115 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091131 | 0.0091131 | 0.0091131 | 0.0 | 2.01 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.12 Other | | 0.03355 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144043 -379.91368 -379.91368 -1302.8205 -2135.8172 -566.98843 -1205.6558 -379.91368 0 144100 -380.08263 -380.08263 222.34577 48.338492 411.36648 207.33234 -380.08263 0 144200 -380.08408 -380.08408 -13.115143 -19.640314 -26.010307 6.3051912 -380.08408 0 144300 -380.08412 -380.08412 2.8362516 2.578048 3.1629675 2.7677392 -380.08412 0 144400 -380.08412 -380.08412 -0.013689948 -0.00082771705 -0.075801551 0.035559425 -380.08412 0 144500 -380.08412 -380.08412 0.0002692771 0.00029454722 0.00022465375 0.00028863032 -380.08412 0 144600 -380.08412 -380.08412 -2.199289e-08 -9.2237652e-09 -2.8826421e-08 -2.7928483e-08 -380.08412 0 144650 -380.08412 -380.08412 2.1122839e-09 3.6452909e-10 -1.6754883e-09 7.6478108e-09 -380.08412 0 Loop time of 0.551176 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.913682638 -380.084119741 -380.084119741 Force two-norm initial, final = 3.5975 1.09356e-11 Force max component initial, final = 2.75327 9.8504e-12 Final line search alpha, max atom move = 1 9.8504e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49835 | 0.49835 | 0.49835 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010889 | 0.010889 | 0.010889 | 0.0 | 1.98 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.04115 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144650 -380.31978 -380.31978 -1305.7752 -1755.6855 -691.49704 -1470.1431 -380.31978 0 144700 -380.49587 -380.49587 119.87155 197.28074 94.966772 67.367149 -380.49587 0 144800 -380.50861 -380.50861 3.5333988 3.4363781 3.6283468 3.5354715 -380.50861 0 144900 -380.50868 -380.50868 -0.63628357 1.0421075 1.8997382 -4.8506964 -380.50868 0 145000 -380.50868 -380.50868 -0.21135296 -0.32558446 -0.1384746 -0.1699998 -380.50868 0 145100 -380.50868 -380.50868 -3.7848262e-05 -0.00014440289 0.00029121678 -0.00026035867 -380.50868 0 145200 -380.50868 -380.50868 5.533168e-08 6.3565324e-08 5.2140156e-08 5.0289561e-08 -380.50868 0 145203 -380.50868 -380.50868 3.0262102e-08 3.1020075e-08 3.5297397e-08 2.4468835e-08 -380.50868 0 Loop time of 0.502173 on 1 procs for 553 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.319784528 -380.508677096 -380.508677096 Force two-norm initial, final = 3.33422 8.84898e-11 Force max component initial, final = 2.25624 4.51506e-11 Final line search alpha, max atom move = 1 4.51506e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45288 | 0.45288 | 0.45288 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010603 | 0.010603 | 0.010603 | 0.0 | 2.11 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.13 Other | | 0.03795 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145203 -380.83328 -380.83328 -1521.2823 -2173.9121 -754.21266 -1635.722 -380.83328 0 145300 -381.04943 -381.04943 -56.673064 -54.024678 -36.301142 -79.693373 -381.04943 0 145400 -381.05426 -381.05426 0.2577705 0.053657659 -0.17813621 0.89779006 -381.05426 0 145500 -381.05426 -381.05426 0.40063651 -0.089817279 0.71648401 0.57524281 -381.05426 0 145600 -381.05426 -381.05426 -2.5094362e-05 -0.00011197635 7.087023e-05 -3.4176962e-05 -381.05426 0 145700 -381.05426 -381.05426 -5.7664801e-08 -1.5001327e-07 5.0636311e-08 -7.361744e-08 -381.05426 0 145745 -381.05426 -381.05426 -7.7804248e-10 6.5239336e-09 -7.529877e-10 -8.1050733e-09 -381.05426 0 Loop time of 0.496344 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.833281977 -381.05426153 -381.05426153 Force two-norm initial, final = 3.78511 1.90434e-11 Force max component initial, final = 2.78078 1.03695e-11 Final line search alpha, max atom move = 1 1.03695e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43699 | 0.43699 | 0.43699 | 0.0 | 88.04 Neigh | 0.0095699 | 0.0095699 | 0.0095699 | 0.0 | 1.93 Comm | 0.010228 | 0.010228 | 0.010228 | 0.0 | 2.06 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.11 Other | | 0.0389 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 14908 ave 14908 max 14908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14908 Ave neighs/atom = 128.517 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145745 -381.45938 -381.45938 -1996.5557 -2883.6136 -1088.176 -2017.8776 -381.45938 0 145800 -381.64922 -381.64922 300.85481 213.83126 356.4408 332.29237 -381.64922 0 145900 -384.49149 -384.49149 186.54406 170.74998 275.01603 113.86617 -384.49149 0 146000 -384.50557 -384.50557 -7.5740617 -11.402047 -0.80813606 -10.512002 -384.50557 0 146100 -384.50563 -384.50563 0.0015273107 0.20631632 0.20388279 -0.40561717 -384.50563 0 146200 -384.50563 -384.50563 0.0029166134 0.0024080507 0.0048353516 0.0015064379 -384.50563 0 146300 -384.50563 -384.50563 1.3826864e-08 1.6058505e-08 -1.434357e-08 3.9765657e-08 -384.50563 0 146395 -384.50563 -384.50563 -2.8802992e-09 -3.3412022e-09 -4.4986903e-09 -8.0100511e-10 -384.50563 0 Loop time of 0.599952 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.459376733 -384.505634941 -384.505634941 Force two-norm initial, final = 4.76648 7.85008e-12 Force max component initial, final = 3.66191 5.54736e-12 Final line search alpha, max atom move = 1 5.54736e-12 Iterations, force evaluations = 650 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52668 | 0.52668 | 0.52668 | 0.0 | 87.79 Neigh | 0.015 | 0.015 | 0.015 | 0.0 | 2.50 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 2.13 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.11 Other | | 0.04475 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 15244 ave 15244 max 15244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15244 Ave neighs/atom = 131.414 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146395 -384.7382 -384.7382 -1714.7909 -2529.6559 -1259.1397 -1355.5771 -384.7382 0 146400 -384.82295 -384.82295 488.58758 1294.3329 375.66565 -204.23576 -384.82295 0 146500 -384.86232 -384.86232 -111.00885 -92.005298 -191.17917 -49.842084 -384.86232 0 146600 -384.86327 -384.86327 1.6746876 2.1654176 2.896397 -0.037751735 -384.86327 0 146700 -384.86327 -384.86327 -0.017536784 -0.036328531 0.019104003 -0.035385824 -384.86327 0 146800 -384.86327 -384.86327 1.358174e-05 1.4227567e-05 8.2998934e-06 1.8217759e-05 -384.86327 0 146829 -384.86327 -384.86327 -8.2919852e-07 1.966096e-06 -2.5948828e-06 -1.8588087e-06 -384.86327 0 Loop time of 0.396725 on 1 procs for 434 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.738202014 -384.86326999 -384.86326999 Force two-norm initial, final = 3.98363 5.16858e-09 Force max component initial, final = 3.12823 3.20028e-09 Final line search alpha, max atom move = 1 3.20028e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35909 | 0.35909 | 0.35909 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077999 | 0.0077999 | 0.0077999 | 0.0 | 1.97 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.12 Other | | 0.02926 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146829 -385.00741 -385.00741 -1254.3302 -1731.621 -890.39946 -1140.9703 -385.00741 0 146900 -385.06167 -385.06167 33.939482 44.04346 30.19902 27.575966 -385.06167 0 147000 -385.06291 -385.06291 -3.3338755 2.9504693 -5.3165807 -7.6355151 -385.06291 0 147100 -385.06291 -385.06291 -0.17121181 0.10530979 -0.28039325 -0.33855196 -385.06291 0 147200 -385.06291 -385.06291 0.0064269724 -0.071945263 0.06838216 0.02284402 -385.06291 0 147300 -385.06291 -385.06291 4.2850954e-06 -3.5535228e-05 7.3736606e-05 -2.5346092e-05 -385.06291 0 147343 -385.06291 -385.06291 1.9231191e-08 -1.7445798e-07 -2.6736552e-07 4.9951707e-07 -385.06291 0 Loop time of 0.470664 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.007408907 -385.062905801 -385.062905801 Force two-norm initial, final = 2.87233 8.74521e-10 Force max component initial, final = 2.13514 6.14944e-10 Final line search alpha, max atom move = 1 6.14944e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42509 | 0.42509 | 0.42509 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092576 | 0.0092576 | 0.0092576 | 0.0 | 1.97 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.12 Other | | 0.03566 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147343 -385.10601 -385.10601 -1160.9832 -1341.2831 -677.33418 -1464.3322 -385.10601 0 147400 -385.15039 -385.15039 -29.922634 -72.489939 -26.090755 8.8127936 -385.15039 0 147500 -385.15155 -385.15155 -2.0279993 -5.0757169 10.481937 -11.490218 -385.15155 0 147600 -385.15159 -385.15159 -0.0075576522 -0.0026992836 -0.019242865 -0.00073080856 -385.15159 0 147700 -385.15159 -385.15159 -0.0010312368 -0.00155944 -0.0012972292 -0.00023704112 -385.15159 0 147787 -385.15159 -385.15159 -1.3390244e-07 1.4964769e-06 -4.6206259e-06 2.7224417e-06 -385.15159 0 Loop time of 0.408534 on 1 procs for 444 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.106012209 -385.151585445 -385.151585445 Force two-norm initial, final = 2.66753 6.98434e-09 Force max component initial, final = 1.80324 5.68219e-09 Final line search alpha, max atom move = 1 5.68219e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37005 | 0.37005 | 0.37005 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079463 | 0.0079463 | 0.0079463 | 0.0 | 1.95 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.12 Other | | 0.02996 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147787 -385.18328 -385.18328 -701.45346 -480.12838 -574.42135 -1049.8107 -385.18328 0 147800 -385.22028 -385.22028 -93.352394 -32.93084 -82.386321 -164.74002 -385.22028 0 147900 -385.22665 -385.22665 7.8865246 26.516563 1.2430133 -4.100003 -385.22665 0 148000 -385.22668 -385.22668 0.56433961 1.5072566 4.3688921 -4.1831299 -385.22668 0 148100 -385.22668 -385.22668 0.20536896 0.15011459 0.50518719 -0.039194918 -385.22668 0 148200 -385.22668 -385.22668 0.09493607 0.15018055 0.013602718 0.12102494 -385.22668 0 148266 -385.22668 -385.22668 0.0024818396 -0.0063225974 0.00032975032 0.013438366 -385.22668 0 Loop time of 0.448066 on 1 procs for 479 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.183280698 -385.226679168 -385.226679168 Force two-norm initial, final = 1.70792 1.88872e-05 Force max component initial, final = 1.29101 1.65242e-05 Final line search alpha, max atom move = 1 1.65242e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40411 | 0.40411 | 0.40411 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083859 | 0.0083859 | 0.0083859 | 0.0 | 1.87 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.11 Other | | 0.03496 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148266 -385.29433 -385.29433 -380.94736 304.00652 -332.46258 -1114.386 -385.29433 0 148300 -385.38029 -385.38029 -111.3105 -22.704778 -280.52602 -30.700691 -385.38029 0 148400 -385.38817 -385.38817 40.975405 -7.3552242 -53.819325 184.10077 -385.38817 0 148500 -385.38891 -385.38891 -0.53672813 -2.3570541 5.0774797 -4.33061 -385.38891 0 148600 -385.38892 -385.38892 0.54547091 1.4984611 0.16700676 -0.029055124 -385.38892 0 148700 -385.38892 -385.38892 -0.036774176 0.067179291 -0.14014451 -0.037357306 -385.38892 0 148800 -385.38892 -385.38892 -0.00068706205 -0.00083525248 -0.00099598065 -0.00022995302 -385.38892 0 148900 -385.38892 -385.38892 -0.0005074487 -0.00076597226 -0.00060356369 -0.00015281016 -385.38892 0 149000 -385.38892 -385.38892 2.6612651e-05 2.7882185e-05 2.7259905e-05 2.4695862e-05 -385.38892 0 149068 -385.38892 -385.38892 -1.8770333e-09 1.8596962e-09 -7.0616739e-10 -6.7846287e-09 -385.38892 0 Loop time of 0.757284 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.294330356 -385.388916789 -385.388916789 Force two-norm initial, final = 1.61251 1.1209e-11 Force max component initial, final = 1.36751 8.34528e-12 Final line search alpha, max atom move = 1 8.34528e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.677 | 0.677 | 0.677 | 0.0 | 89.40 Neigh | 0.0088227 | 0.0088227 | 0.0088227 | 0.0 | 1.17 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 1.98 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.12 Other | | 0.05541 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149068 -385.56363 -385.56363 -822.3754 618.72295 -278.5796 -2807.2696 -385.56363 0 149100 -385.79343 -385.79343 -398.03505 -197.21078 66.059792 -1062.9542 -385.79343 0 149200 -385.82725 -385.82725 -1.8293774 14.450895 -11.332657 -8.6063702 -385.82725 0 149300 -385.82731 -385.82731 -0.17339769 -0.30001478 0.16992441 -0.3901027 -385.82731 0 149400 -385.82731 -385.82731 -0.043775692 -0.11280878 -0.053318839 0.034800544 -385.82731 0 149500 -385.82731 -385.82731 -6.2251279e-06 -9.4207998e-06 -4.6359563e-06 -4.6186276e-06 -385.82731 0 149600 -385.82731 -385.82731 5.3425713e-09 7.0645719e-09 1.3085833e-08 -4.1226914e-09 -385.82731 0 149642 -385.82731 -385.82731 -2.818762e-10 -1.4718335e-10 -1.5575416e-09 8.5909635e-10 -385.82731 0 Loop time of 0.548719 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.563630599 -385.827307147 -385.827307147 Force two-norm initial, final = 3.62773 4.30125e-12 Force max component initial, final = 3.42612 1.88609e-12 Final line search alpha, max atom move = 1 1.88609e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48133 | 0.48133 | 0.48133 | 0.0 | 87.72 Neigh | 0.016635 | 0.016635 | 0.016635 | 0.0 | 3.03 Comm | 0.010966 | 0.010966 | 0.010966 | 0.0 | 2.00 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.03907 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149642 -385.89251 -385.89251 34.987852 2972.9835 -14.585409 -2853.4346 -385.89251 0 149700 -386.46123 -386.46123 -45.749605 -192.3833 71.275692 -16.141211 -386.46123 0 149800 -386.54651 -386.54651 170.72388 217.98588 237.69986 56.485903 -386.54651 0 149900 -386.54803 -386.54803 2.3452145 -6.2760829 0.70525426 12.606472 -386.54803 0 150000 -386.54803 -386.54803 -0.27936809 -1.0043276 0.98616625 -0.81994293 -386.54803 0 150100 -386.54803 -386.54803 -0.10716875 -0.12290329 -0.12188877 -0.076714178 -386.54803 0 150200 -386.54803 -386.54803 -0.054172331 -0.08512148 -0.079790376 0.0023948634 -386.54803 0 150300 -386.54803 -386.54803 -0.015397144 -0.023760499 -0.014312086 -0.0081188489 -386.54803 0 150400 -386.54803 -386.54803 -0.0033970734 -0.0041356155 -0.0031151226 -0.0029404821 -386.54803 0 150473 -386.54803 -386.54803 3.9493398e-08 -5.2544407e-09 -3.6302798e-08 1.6003743e-07 -386.54803 0 Loop time of 0.791781 on 1 procs for 831 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.892506629 -386.548031039 -386.548031039 Force two-norm initial, final = 5.11105 6.70099e-10 Force max component initial, final = 3.60267 1.95777e-10 Final line search alpha, max atom move = 1 1.95777e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71879 | 0.71879 | 0.71879 | 0.0 | 90.78 Neigh | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.05 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 1.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.11 Other | | 0.05669 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15724 ave 15724 max 15724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15724 Ave neighs/atom = 135.552 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150473 -386.51492 -386.51492 151.57946 2030.7485 -35.804739 -1540.2054 -386.51492 0 150500 -386.91047 -386.91047 -203.23135 -50.593133 -289.22177 -269.87913 -386.91047 0 150600 -386.91225 -386.91225 -0.068545901 -0.015835836 -0.20316663 0.013364767 -386.91225 0 150700 -386.91225 -386.91225 -0.081959709 -0.056690527 -0.13327243 -0.055916173 -386.91225 0 150800 -386.91225 -386.91225 -0.018685679 -0.024952123 -0.032497104 0.0013921891 -386.91225 0 150900 -386.91225 -386.91225 -5.8291007e-07 -6.7510619e-07 -6.0599889e-07 -4.6762513e-07 -386.91225 0 150946 -386.91225 -386.91225 1.6753733e-09 2.6330031e-09 3.7805037e-09 -1.3873868e-09 -386.91225 0 Loop time of 0.450871 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.514918264 -386.912250207 -386.912250207 Force two-norm initial, final = 3.53385 6.33756e-12 Force max component initial, final = 2.43218 4.52163e-12 Final line search alpha, max atom move = 1 4.52163e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41033 | 0.41033 | 0.41033 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083966 | 0.0083966 | 0.0083966 | 0.0 | 1.86 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.11 Other | | 0.03155 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15752 ave 15752 max 15752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15752 Ave neighs/atom = 135.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150946 -385.18605 -385.18605 3357.7514 5072.2586 371.40988 4629.5858 -385.18605 0 151000 -385.70415 -385.70415 -192.12693 124.02634 -76.061529 -624.34561 -385.70415 0 151100 -385.70789 -385.70789 -7.2572913 -17.490751 34.191678 -38.472801 -385.70789 0 151200 -385.70792 -385.70792 1.0208375 0.90293988 0.89133054 1.268242 -385.70792 0 151300 -385.70792 -385.70792 -0.1698726 -0.39944928 -0.056379934 -0.053788602 -385.70792 0 151400 -385.70792 -385.70792 -2.5455734e-05 0.00015555161 -0.0001611586 -7.0760216e-05 -385.70792 0 151500 -385.70792 -385.70792 7.611268e-07 6.0269494e-07 8.1570453e-07 8.6498093e-07 -385.70792 0 151600 -385.70792 -385.70792 -2.8583021e-08 -2.2309259e-08 -4.5704714e-08 -1.7735089e-08 -385.70792 0 151610 -385.70792 -385.70792 6.5101992e-10 1.6599097e-09 3.046205e-10 -1.147046e-11 -385.70792 0 Loop time of 0.630961 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.186051078 -385.707919988 -385.707919988 Force two-norm initial, final = 8.50372 2.99319e-12 Force max component initial, final = 6.06448 1.99527e-12 Final line search alpha, max atom move = 1 1.99527e-12 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57278 | 0.57278 | 0.57278 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 1.89 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.12 Other | | 0.04538 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15780 Ave neighs/atom = 136.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151610 -382.88341 -382.88341 6253.8458 6967.6126 1550.8986 10243.026 -382.88341 0 151700 -383.93474 -383.93474 -136.26651 -161.08155 -52.858703 -194.85928 -383.93474 0 151800 -383.93805 -383.93805 -4.574338 6.0117257 -9.6387734 -10.095966 -383.93805 0 151900 -383.93818 -383.93818 0.23051782 0.95547623 -1.2487199 0.98479712 -383.93818 0 152000 -383.93818 -383.93818 -0.06592071 -0.097763896 -0.01690483 -0.083093403 -383.93818 0 152100 -383.93818 -383.93818 -3.5724199e-05 -9.7901764e-05 8.1604938e-05 -9.0875772e-05 -383.93818 0 152200 -383.93818 -383.93818 -2.7415217e-06 -4.1238594e-06 -2.0252123e-06 -2.0754934e-06 -383.93818 0 152240 -383.93818 -383.93818 -2.4675134e-08 1.7875816e-07 -4.88901e-07 2.3611744e-07 -383.93818 0 Loop time of 0.59447 on 1 procs for 630 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.883412714 -383.938182987 -383.938182987 Force two-norm initial, final = 15.3136 6.9476e-10 Force max component initial, final = 12.2936 5.9404e-10 Final line search alpha, max atom move = 1 5.9404e-10 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53051 | 0.53051 | 0.53051 | 0.0 | 89.24 Neigh | 0.0092709 | 0.0092709 | 0.0092709 | 0.0 | 1.56 Comm | 0.011178 | 0.011178 | 0.011178 | 0.0 | 1.88 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.11 Other | | 0.04272 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152240 -381.8448 -381.8448 4917.0068 2982.6137 831.97414 10936.432 -381.8448 0 152300 -382.71056 -382.71056 -72.589684 -29.172433 -231.9658 43.369184 -382.71056 0 152400 -382.89489 -382.89489 -27.174502 34.52212 -31.494031 -84.551596 -382.89489 0 152500 -382.91211 -382.91211 -16.98406 6.4511874 -60.897081 3.4937142 -382.91211 0 152600 -382.91236 -382.91236 -1.648015 -1.4637555 -1.9026506 -1.5776389 -382.91236 0 152700 -382.91236 -382.91236 -0.48497987 -0.2333926 -0.4588165 -0.7627305 -382.91236 0 152800 -382.91236 -382.91236 0.13585501 -0.032274254 0.19305017 0.24678913 -382.91236 0 152900 -382.91236 -382.91236 0.019939506 0.053592372 -0.01863088 0.024857026 -382.91236 0 153000 -382.91236 -382.91236 -0.0068088619 -0.0063569128 0.010293651 -0.024363324 -382.91236 0 153100 -382.91236 -382.91236 0.0011047376 0.0048545195 0.0041930155 -0.0057333221 -382.91236 0 153200 -382.91236 -382.91236 0.0043277981 0.0047989704 0.00159004 0.0065943838 -382.91236 0 153300 -382.91236 -382.91236 6.5999888e-05 0.00013820503 -0.0012430448 0.0013028394 -382.91236 0 153400 -382.91236 -382.91236 1.5260027e-08 7.0955093e-09 4.348978e-08 -4.8052092e-09 -382.91236 0 153473 -382.91236 -382.91236 -6.5970618e-10 -3.8863546e-10 -7.6778666e-10 -8.2269643e-10 -382.91236 0 Loop time of 1.18022 on 1 procs for 1233 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.844801983 -382.91235959 -382.91235959 Force two-norm initial, final = 14.0949 3.75558e-12 Force max component initial, final = 13.2718 9.91737e-13 Final line search alpha, max atom move = 1 9.91737e-13 Iterations, force evaluations = 1233 2465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0513 | 1.0513 | 1.0513 | 0.0 | 89.07 Neigh | 0.019546 | 0.019546 | 0.019546 | 0.0 | 1.66 Comm | 0.023219 | 0.023219 | 0.023219 | 0.0 | 1.97 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.11 Other | | 0.0847 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153473 -381.9016 -381.9016 3819.5978 1944.6671 578.86645 8935.2598 -381.9016 0 153500 -382.19814 -382.19814 -1741.567 -1212.4942 -2468.0746 -1544.1322 -382.19814 0 153600 -382.2439 -382.2439 92.955834 30.60251 164.38036 83.884634 -382.2439 0 153700 -382.2509 -382.2509 15.14481 -50.766286 44.613777 51.586937 -382.2509 0 153800 -382.25148 -382.25148 -0.74651566 -3.4002521 3.7488126 -2.5881075 -382.25148 0 153900 -382.25151 -382.25151 0.69654831 -0.12945566 -1.6287799 3.8478805 -382.25151 0 154000 -382.25151 -382.25151 -0.085042335 -0.028080979 -0.1236655 -0.10338052 -382.25151 0 154100 -382.25151 -382.25151 -4.2084991e-06 -1.9164423e-06 2.7853363e-05 -3.8562418e-05 -382.25151 0 154176 -382.25151 -382.25151 -5.3850547e-07 -8.4221944e-07 -4.7728925e-07 -2.9600773e-07 -382.25151 0 Loop time of 0.655118 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.901601257 -382.251512115 -382.251512115 Force two-norm initial, final = 11.4596 1.26824e-09 Force max component initial, final = 11.0283 1.05408e-09 Final line search alpha, max atom move = 1 1.05408e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59185 | 0.59185 | 0.59185 | 0.0 | 90.34 Neigh | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.06 Comm | 0.013038 | 0.013038 | 0.013038 | 0.0 | 1.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.11 Other | | 0.04895 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15016 ave 15016 max 15016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15016 Ave neighs/atom = 129.448 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154176 -381.76196 -381.76196 2814.0533 1157.5588 1111.4575 6173.1436 -381.76196 0 154200 -381.88784 -381.88784 462.97089 421.31897 670.05136 297.54233 -381.88784 0 154300 -381.94402 -381.94402 18.241867 -112.04056 233.93476 -67.168597 -381.94402 0 154400 -381.94721 -381.94721 -0.47943589 -1.4469243 7.7784568 -7.7698402 -381.94721 0 154500 -381.94723 -381.94723 -2.2373012 -3.5623655 -1.8616375 -1.2879008 -381.94723 0 154600 -381.94723 -381.94723 0.0012568163 -0.0020330018 0.00616158 -0.00035812907 -381.94723 0 154659 -381.94723 -381.94723 -0.00029553133 0.00015366427 -0.0016817527 0.00064149445 -381.94723 0 Loop time of 0.465585 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.761956127 -381.947228243 -381.947228243 Force two-norm initial, final = 8.03917 4.47218e-06 Force max component initial, final = 7.70183 2.1149e-06 Final line search alpha, max atom move = 1 2.1149e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39308 | 0.39308 | 0.39308 | 0.0 | 84.43 Neigh | 0.023914 | 0.023914 | 0.023914 | 0.0 | 5.14 Comm | 0.010139 | 0.010139 | 0.010139 | 0.0 | 2.18 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.14 Other | | 0.03771 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154659 -381.71318 -381.71318 2021.7902 1278.5111 637.95159 4148.908 -381.71318 0 154700 -381.79217 -381.79217 -9.4915579 -4.4952932 -738.08228 714.1029 -381.79217 0 154800 -381.80398 -381.80398 -61.234791 -52.759666 -37.330253 -93.614454 -381.80398 0 154900 -381.80433 -381.80433 1.5252422 2.2415468 2.231569 0.10261064 -381.80433 0 155000 -381.80433 -381.80433 0.089068876 0.10735649 -0.01586898 0.17571912 -381.80433 0 155100 -381.80433 -381.80433 2.1963772e-05 1.7098001e-05 2.4875766e-05 2.3917549e-05 -381.80433 0 155200 -381.80433 -381.80433 -2.3565266e-08 -3.0471153e-08 -3.3164014e-08 -7.0606305e-09 -381.80433 0 155300 -381.80433 -381.80433 -3.2529127e-09 -6.9360688e-09 -2.6913023e-09 -1.313671e-10 -381.80433 0 155302 -381.80433 -381.80433 -7.4570808e-09 1.9206292e-09 3.1022087e-09 -2.739408e-08 -381.80433 0 Loop time of 0.579435 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.713175254 -381.804327024 -381.804327024 Force two-norm initial, final = 5.58537 3.75845e-11 Force max component initial, final = 5.21866 3.44889e-11 Final line search alpha, max atom move = 1 3.44889e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52309 | 0.52309 | 0.52309 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011744 | 0.011744 | 0.011744 | 0.0 | 2.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.11 Other | | 0.04381 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155302 -381.59184 -381.59184 2100.258 2484.4043 713.69924 3102.6705 -381.59184 0 155400 -381.65727 -381.65727 69.331237 255.25446 -79.475486 32.214739 -381.65727 0 155500 -381.65865 -381.65865 -2.5363381 0.34871651 -1.6564515 -6.3012793 -381.65865 0 155600 -381.65868 -381.65868 0.57306288 1.1822992 0.23078761 0.30610182 -381.65868 0 155700 -381.65868 -381.65868 -0.00071583187 -0.0067558139 -7.7605076e-07 0.0046090943 -381.65868 0 155764 -381.65868 -381.65868 -3.6618658e-05 -2.7748489e-05 -3.3852001e-05 -4.8255484e-05 -381.65868 0 Loop time of 0.429326 on 1 procs for 462 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.591838851 -381.658680488 -381.658680488 Force two-norm initial, final = 5.15128 8.86206e-08 Force max component initial, final = 3.92275 6.11181e-08 Final line search alpha, max atom move = 1 6.11181e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38239 | 0.38239 | 0.38239 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084307 | 0.0084307 | 0.0084307 | 0.0 | 1.96 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.11 Other | | 0.03793 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155764 -381.28083 -381.28083 2292.6022 2995.3428 1146.3245 2736.1392 -381.28083 0 155800 -381.35874 -381.35874 -10.975942 -7.7478419 -3.9218309 -21.258155 -381.35874 0 155900 -381.37036 -381.37036 11.085427 -1.0349737 13.047547 21.243708 -381.37036 0 156000 -381.37058 -381.37058 6.1570692 3.3829465 8.0498297 7.0384313 -381.37058 0 156100 -381.37058 -381.37058 0.15836526 0.18371614 0.22483039 0.06654926 -381.37058 0 156200 -381.37058 -381.37058 0.094609182 0.11773883 0.098975713 0.067113005 -381.37058 0 156300 -381.37058 -381.37058 0.031931633 0.040578798 0.026602435 0.028613667 -381.37058 0 156400 -381.37058 -381.37058 0.0043555084 0.0054907834 0.011533339 -0.003957597 -381.37058 0 156497 -381.37058 -381.37058 5.740388e-07 5.2629994e-05 -0.00040733151 0.00035642363 -381.37058 0 Loop time of 0.654102 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.280832186 -381.370581118 -381.370581118 Force two-norm initial, final = 5.40598 6.95137e-07 Force max component initial, final = 3.80542 5.19929e-07 Final line search alpha, max atom move = 1 5.19929e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5909 | 0.5909 | 0.5909 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012876 | 0.012876 | 0.012876 | 0.0 | 1.97 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.12 Other | | 0.04939 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156497 -381.42862 -381.42862 -749.02374 407.95271 -510.3157 -2144.7082 -381.42862 0 156500 -381.43293 -381.43293 339.5174 -179.06215 688.06577 509.54857 -381.43293 0 156600 -381.46775 -381.46775 -28.40869 -48.795463 -47.013839 10.583233 -381.46775 0 156700 -381.46841 -381.46841 -0.32966888 0.53479039 -1.7218713 0.19807426 -381.46841 0 156800 -381.46843 -381.46843 0.12675242 0.73150086 -0.16229679 -0.18894682 -381.46843 0 156900 -381.46843 -381.46843 0.0001501335 -0.00031906027 0.0013595948 -0.00059013403 -381.46843 0 157000 -381.46843 -381.46843 2.3832593e-06 3.8288163e-06 4.8974404e-06 -1.5764787e-06 -381.46843 0 157100 -381.46843 -381.46843 -9.8716823e-10 -1.3249e-10 -1.1184593e-09 -1.7105554e-09 -381.46843 0 157195 -381.46843 -381.46843 3.4607691e-09 2.4596318e-09 3.8552019e-09 4.0674736e-09 -381.46843 0 Loop time of 0.624987 on 1 procs for 698 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.428619186 -381.468434393 -381.468434393 Force two-norm initial, final = 2.91155 8.07327e-12 Force max component initial, final = 2.73844 5.19679e-12 Final line search alpha, max atom move = 1 5.19679e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56527 | 0.56527 | 0.56527 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012292 | 0.012292 | 0.012292 | 0.0 | 1.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.12 Other | | 0.04656 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157195 -380.7471 -380.7471 2291.3551 2985.844 1137.2105 2751.0108 -380.7471 0 157200 -380.84144 -380.84144 -2831.4129 -2421.2652 -3117.3368 -2955.6368 -380.84144 0 157300 -380.90786 -380.90786 -167.41056 -169.34497 -129.81034 -203.07635 -380.90786 0 157400 -380.9084 -380.9084 -2.1049035 -4.4603281 -1.9464445 0.092062031 -380.9084 0 157500 -380.90841 -380.90841 -1.0306942 -0.23261962 -1.6307266 -1.2287363 -380.90841 0 157600 -380.90841 -380.90841 -0.00084796545 0.023432872 -0.0089733942 -0.017003374 -380.90841 0 157700 -380.90841 -380.90841 -8.5717118e-06 -7.7226542e-06 -9.0098877e-06 -8.9825933e-06 -380.90841 0 157800 -380.90841 -380.90841 -9.8988905e-09 -6.0581285e-09 -3.9136127e-08 1.5497584e-08 -380.90841 0 157853 -380.90841 -380.90841 -6.2243014e-09 5.1940327e-10 -1.0975827e-08 -8.2164807e-09 -380.90841 0 Loop time of 0.59531 on 1 procs for 658 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747098261 -380.908408587 -380.908408587 Force two-norm initial, final = 5.53726 1.8829e-11 Force max component initial, final = 3.80185 1.40375e-11 Final line search alpha, max atom move = 1 1.40375e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53746 | 0.53746 | 0.53746 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011915 | 0.011915 | 0.011915 | 0.0 | 2.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.12 Other | | 0.0451 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157853 -380.08557 -380.08557 2507.7901 3262.1054 1197.3222 3063.9426 -380.08557 0 157900 -380.30773 -380.30773 -245.06611 -429.3921 309.18348 -614.98972 -380.30773 0 158000 -380.32489 -380.32489 -11.297743 6.7955313 -68.348996 27.660235 -380.32489 0 158100 -380.32499 -380.32499 -1.5777383 -1.5087148 -2.7251358 -0.4993644 -380.32499 0 158200 -380.325 -380.325 0.030748268 0.020308684 0.027028645 0.044907474 -380.325 0 158300 -380.325 -380.325 5.6956593e-07 -1.0903926e-06 4.1234447e-06 -1.3243543e-06 -380.325 0 158400 -380.325 -380.325 5.8686649e-09 1.9276881e-08 7.0758706e-09 -8.746757e-09 -380.325 0 158402 -380.325 -380.325 1.2926554e-09 1.9677849e-09 1.3291143e-09 5.8106709e-10 -380.325 0 Loop time of 0.499463 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.085568899 -380.32499679 -380.32499679 Force two-norm initial, final = 6.2607 4.21498e-12 Force max component initial, final = 4.17388 2.52616e-12 Final line search alpha, max atom move = 1 2.52616e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44765 | 0.44765 | 0.44765 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 2.36 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.12 Other | | 0.03931 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158402 -379.5757 -379.5757 1955.6733 2009.8139 893.66233 2963.5438 -379.5757 0 158500 -379.79972 -379.79972 83.265509 67.979743 42.879125 138.93766 -379.79972 0 158600 -379.80061 -379.80061 -0.45207416 0.82737494 -3.8319116 1.6483142 -379.80061 0 158700 -379.80061 -379.80061 0.17586845 0.33457579 -0.10283871 0.29586828 -379.80061 0 158800 -379.80061 -379.80061 -0.0061856452 -0.0081424231 -0.0088579238 -0.0015565886 -379.80061 0 158900 -379.80061 -379.80061 6.6854986e-08 -1.9613351e-07 3.2686784e-07 6.9830631e-08 -379.80061 0 158919 -379.80061 -379.80061 -2.9870805e-07 -1.3536952e-07 -3.9972755e-07 -3.6102709e-07 -379.80061 0 Loop time of 0.465426 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.575701324 -379.800611668 -379.800611668 Force two-norm initial, final = 5.22741 7.30648e-10 Force max component initial, final = 3.80905 5.15634e-10 Final line search alpha, max atom move = 1 5.15634e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41946 | 0.41946 | 0.41946 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096567 | 0.0096567 | 0.0096567 | 0.0 | 2.07 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.12 Other | | 0.03567 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158919 -379.27198 -379.27198 1392.5706 1250.1704 544.83233 2382.7091 -379.27198 0 159000 -379.47138 -379.47138 -63.040531 -44.71344 -181.07592 36.667767 -379.47138 0 159100 -379.47431 -379.47431 1.0758791 11.205397 0.45776244 -8.4355227 -379.47431 0 159200 -379.47432 -379.47432 0.3468839 0.41505159 0.16847429 0.45712582 -379.47432 0 159222 -379.47432 -379.47432 0.011098487 0.008496843 0.0091071356 0.015691481 -379.47432 0 Loop time of 0.275027 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.271981977 -379.47431788 -379.47431788 Force two-norm initial, final = 4.15573 3.17294e-05 Force max component initial, final = 3.07382 2.02467e-05 Final line search alpha, max atom move = 1 2.02467e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24784 | 0.24784 | 0.24784 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056069 | 0.0056069 | 0.0056069 | 0.0 | 2.04 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.12 Other | | 0.0212 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159222 -379.13813 -379.13813 230.05027 -172.17567 12.532024 849.79446 -379.13813 0 159300 -379.34234 -379.34234 121.66665 410.89139 468.21147 -514.10291 -379.34234 0 159400 -379.35534 -379.35534 -84.999949 -91.381307 -110.07952 -53.539019 -379.35534 0 159500 -379.35565 -379.35565 -0.12195397 0.92416434 0.8921212 -2.1821474 -379.35565 0 159600 -379.35567 -379.35567 -1.8962294 -0.47269974 -4.717153 -0.49883543 -379.35567 0 159700 -379.35567 -379.35567 0.1501722 0.41621647 -0.90814492 0.94244505 -379.35567 0 159800 -379.35567 -379.35567 0.079869344 -0.13613031 -0.048517715 0.42425606 -379.35567 0 159900 -379.35567 -379.35567 0.022881565 0.021082264 0.10507345 -0.057511025 -379.35567 0 159970 -379.35567 -379.35567 0.010913959 0.012885514 0.010316441 0.0095399228 -379.35567 0 Loop time of 0.670245 on 1 procs for 748 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.138129712 -379.355668153 -379.355668153 Force two-norm initial, final = 2.30905 2.46767e-05 Force max component initial, final = 1.0982 1.66477e-05 Final line search alpha, max atom move = 1 1.66477e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60275 | 0.60275 | 0.60275 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01309 | 0.01309 | 0.01309 | 0.0 | 1.95 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.12 Other | | 0.05345 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159970 -379.3181 -379.3181 -332.27929 -747.48095 -155.98403 -93.372881 -379.3181 0 160000 -379.47378 -379.47378 -217.9011 -58.670513 -262.50464 -332.52814 -379.47378 0 160100 -379.48551 -379.48551 -8.7350562 -53.90973 15.70433 12.000232 -379.48551 0 160200 -379.486 -379.486 0.10072525 0.25505768 0.13308929 -0.085971225 -379.486 0 160300 -379.486 -379.486 0.022110582 -0.035498767 0.072706617 0.029123896 -379.486 0 160400 -379.486 -379.486 -0.00051585798 -0.00054935071 -0.00041701177 -0.00058121147 -379.486 0 160500 -379.486 -379.486 -1.6868294e-06 -1.8879255e-06 -1.2469895e-06 -1.9255732e-06 -379.486 0 160600 -379.486 -379.486 -4.7386819e-09 -5.4331829e-09 -1.1460935e-08 2.6780716e-09 -379.486 0 160671 -379.486 -379.486 4.0485553e-09 6.9413447e-09 4.6795749e-09 5.2474624e-10 -379.486 0 Loop time of 0.645018 on 1 procs for 701 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.318099276 -379.486000845 -379.486000845 Force two-norm initial, final = 2.07924 1.11053e-11 Force max component initial, final = 0.965596 8.96513e-12 Final line search alpha, max atom move = 1 8.96513e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58275 | 0.58275 | 0.58275 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012709 | 0.012709 | 0.012709 | 0.0 | 1.97 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.12 Other | | 0.04863 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160671 -379.5835 -379.5835 -1161.1212 -1857.9673 -371.24764 -1254.1486 -379.5835 0 160700 -379.75421 -379.75421 -394.54288 -117.41136 -446.53894 -619.67834 -379.75421 0 160800 -379.75925 -379.75925 -0.99416116 6.0251117 5.4896411 -14.497236 -379.75925 0 160900 -379.75927 -379.75927 2.3773512 -2.6921207 3.7840679 6.0401063 -379.75927 0 161000 -379.75927 -379.75927 0.0022393448 0.00037050589 0.007616913 -0.0012693845 -379.75927 0 161100 -379.75927 -379.75927 -5.8182921e-07 -5.244435e-07 -5.8417653e-07 -6.3686761e-07 -379.75927 0 161200 -379.75927 -379.75927 -5.0808843e-09 -7.0579796e-09 -4.9364002e-09 -3.2482732e-09 -379.75927 0 161245 -379.75927 -379.75927 -5.0705481e-10 -1.7392869e-09 -8.9068425e-10 1.1088067e-09 -379.75927 0 Loop time of 0.52409 on 1 procs for 574 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.583498873 -379.759272642 -379.759272642 Force two-norm initial, final = 3.36853 3.53877e-12 Force max component initial, final = 2.39907 2.24098e-12 Final line search alpha, max atom move = 1 2.24098e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47417 | 0.47417 | 0.47417 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010183 | 0.010183 | 0.010183 | 0.0 | 1.94 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.12 Other | | 0.039 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161245 -380.02496 -380.02496 -1384.093 -1734.248 -658.32475 -1759.7062 -380.02496 0 161300 -380.19409 -380.19409 197.79449 75.829029 425.68293 91.871494 -380.19409 0 161400 -380.20136 -380.20136 40.849704 -10.175764 55.02444 77.700435 -380.20136 0 161500 -380.20172 -380.20172 -0.1962418 1.0611373 1.5968378 -3.2467004 -380.20172 0 161600 -380.20172 -380.20172 -0.00010276824 0.010465815 -0.0096366477 -0.0011374722 -380.20172 0 161700 -380.20172 -380.20172 2.5388554e-05 3.3267179e-06 8.5936758e-05 -1.3097812e-05 -380.20172 0 161800 -380.20172 -380.20172 9.210724e-08 3.2924639e-07 7.843581e-08 -1.3136048e-07 -380.20172 0 161827 -380.20172 -380.20172 -1.5196533e-09 5.1928895e-10 1.6999577e-10 -5.2482446e-09 -380.20172 0 Loop time of 0.523616 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.024962792 -380.201718684 -380.201718684 Force two-norm initial, final = 3.59155 1.04507e-11 Force max component initial, final = 2.26499 6.75133e-12 Final line search alpha, max atom move = 1 6.75133e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47285 | 0.47285 | 0.47285 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010311 | 0.010311 | 0.010311 | 0.0 | 1.97 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.12 Other | | 0.0397 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161827 -380.5298 -380.5298 -1984.0688 -2587.6185 -960.5211 -2404.0667 -380.5298 0 161900 -380.74081 -380.74081 90.928442 69.631895 38.024931 165.1285 -380.74081 0 162000 -380.75165 -380.75165 85.160216 92.671588 108.69801 54.111055 -380.75165 0 162100 -380.75225 -380.75225 -4.1098948 -3.9952525 -4.0563343 -4.2780976 -380.75225 0 162200 -380.75227 -380.75227 0.028082425 0.21050709 0.040142233 -0.16640205 -380.75227 0 162300 -380.75227 -380.75227 0.0017216898 -0.0028834183 0.0098731158 -0.0018246281 -380.75227 0 162400 -380.75227 -380.75227 0.00027891165 0.00027478185 0.00017810742 0.0003838457 -380.75227 0 162500 -380.75227 -380.75227 1.4514298e-05 -2.9429575e-06 4.6307873e-05 1.7797739e-07 -380.75227 0 162512 -380.75227 -380.75227 4.6895032e-05 2.8804706e-05 1.5950631e-05 9.592976e-05 -380.75227 0 Loop time of 0.638938 on 1 procs for 685 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.529799762 -380.752273773 -380.752273773 Force two-norm initial, final = 4.85715 1.34854e-07 Force max component initial, final = 3.3163 1.22862e-07 Final line search alpha, max atom move = 1 1.22862e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57025 | 0.57025 | 0.57025 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 1.90 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.11 Other | | 0.05568 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162512 -381.14278 -381.14278 -1778.9244 -2119.4568 -987.13974 -2230.1767 -381.14278 0 162600 -381.41168 -381.41168 39.910878 92.147718 -113.00408 140.58899 -381.41168 0 162700 -381.42353 -381.42353 1.1345082 0.4839336 6.4666734 -3.5470822 -381.42353 0 162800 -381.42359 -381.42359 0.32226375 0.4233633 0.37749699 0.16593098 -381.42359 0 162900 -381.42359 -381.42359 0.00019168555 0.00029261984 0.00028276974 -3.329162e-07 -381.42359 0 163000 -381.42359 -381.42359 5.7263525e-07 2.0877239e-07 1.8825408e-06 -3.7340741e-07 -381.42359 0 163100 -381.42359 -381.42359 6.5028112e-09 3.5576716e-09 2.8229153e-09 1.3127847e-08 -381.42359 0 163117 -381.42359 -381.42359 -3.7803845e-10 -6.9386185e-10 -3.1163865e-10 -1.2861487e-10 -381.42359 0 Loop time of 0.561133 on 1 procs for 605 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.142777185 -381.423586357 -381.423586357 Force two-norm initial, final = 4.22673 1.97937e-12 Force max component initial, final = 2.84162 8.76767e-13 Final line search alpha, max atom move = 1 8.76767e-13 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48651 | 0.48651 | 0.48651 | 0.0 | 86.70 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 3.74 Comm | 0.0122 | 0.0122 | 0.0122 | 0.0 | 2.17 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.12 Other | | 0.04068 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 15036 ave 15036 max 15036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15036 Ave neighs/atom = 129.621 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163117 -381.81626 -381.81626 -1884.5685 -2339.7644 -1046.2067 -2267.7344 -381.81626 0 163200 -384.34331 -384.34331 32.571024 -448.63056 223.32869 323.01494 -384.34331 0 163300 -384.75519 -384.75519 -120.64683 -41.886327 106.62692 -426.68109 -384.75519 0 163400 -384.7603 -384.7603 -6.7129873 -26.708138 7.5962323 -1.0270567 -384.7603 0 163500 -384.76037 -384.76037 0.15330475 -0.19860294 0.53948619 0.11903099 -384.76037 0 163555 -384.76037 -384.76037 -0.00029034996 -0.0027463205 -0.0092133298 0.0110886 -384.76037 0 Loop time of 0.413044 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.816255806 -384.760368568 -384.760368568 Force two-norm initial, final = 4.40015 1.84312e-05 Force max component initial, final = 2.95889 1.40495e-05 Final line search alpha, max atom move = 1 1.40495e-05 Iterations, force evaluations = 438 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36979 | 0.36979 | 0.36979 | 0.0 | 89.53 Neigh | 0.0022962 | 0.0022962 | 0.0022962 | 0.0 | 0.56 Comm | 0.0078666 | 0.0078666 | 0.0078666 | 0.0 | 1.90 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.13 Other | | 0.03249 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15224 ave 15224 max 15224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15224 Ave neighs/atom = 131.241 Neighbor list builds = 6 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163555 -385.04982 -385.04982 -1927.0412 -2659.4975 -1209.1131 -1912.5129 -385.04982 0 163600 -385.13716 -385.13716 -63.363946 -100.69158 26.903527 -116.30378 -385.13716 0 163700 -385.13893 -385.13893 1.4739693 3.0579103 3.362654 -1.9986564 -385.13893 0 163800 -385.13895 -385.13895 -0.11369779 -0.21385145 -0.13183567 0.0045937411 -385.13895 0 163900 -385.13895 -385.13895 -4.5250951e-05 -0.0010402297 -6.3781149e-07 0.00090511463 -385.13895 0 163977 -385.13895 -385.13895 1.0740461e-08 1.1410612e-08 1.3417801e-08 7.3929698e-09 -385.13895 0 Loop time of 0.398525 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.049820785 -385.138947928 -385.138947928 Force two-norm initial, final = 4.3885 2.94544e-11 Force max component initial, final = 3.27683 1.64859e-11 Final line search alpha, max atom move = 1 1.64859e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36173 | 0.36173 | 0.36173 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077956 | 0.0077956 | 0.0077956 | 0.0 | 1.96 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.11 Other | | 0.02849 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163977 -385.27969 -385.27969 -1512.0079 -2095.514 -656.08377 -1784.4259 -385.27969 0 164000 -385.33297 -385.33297 51.256184 113.42729 -83.609135 123.9504 -385.33297 0 164100 -385.33737 -385.33737 -0.18648317 2.6050869 -0.9172235 -2.2473129 -385.33737 0 164200 -385.33738 -385.33738 -0.0074450199 -0.049297842 -0.016155355 0.043118137 -385.33738 0 164300 -385.33738 -385.33738 3.4983408e-05 4.5394061e-05 3.0356035e-05 2.9200128e-05 -385.33738 0 164400 -385.33738 -385.33738 -5.2898808e-08 -7.8314409e-08 -8.3966913e-08 3.5848995e-09 -385.33738 0 164500 -385.33738 -385.33738 -4.1020625e-09 -5.5184292e-09 -3.7909186e-09 -2.9968397e-09 -385.33738 0 164545 -385.33738 -385.33738 5.5044563e-09 6.06098e-09 7.4145935e-09 3.0377954e-09 -385.33738 0 Loop time of 0.521488 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.279686149 -385.33737907 -385.33737907 Force two-norm initial, final = 3.5502 1.24931e-11 Force max component initial, final = 2.57472 9.08083e-12 Final line search alpha, max atom move = 1 9.08083e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47286 | 0.47286 | 0.47286 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010129 | 0.010129 | 0.010129 | 0.0 | 1.94 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.03778 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164545 -385.43239 -385.43239 -997.5843 -1107.7723 -484.11127 -1400.8693 -385.43239 0 164600 -385.48725 -385.48725 -15.370687 -4.5072455 -53.158807 11.553992 -385.48725 0 164700 -385.48737 -385.48737 2.5343775 5.8296543 -0.97481701 2.7482951 -385.48737 0 164800 -385.48737 -385.48737 -0.0014707172 -0.0036372835 -0.00031441657 -0.00046045165 -385.48737 0 164874 -385.48737 -385.48737 -0.0017749759 -0.0031608197 0.0027293863 -0.0048934943 -385.48737 0 Loop time of 0.30667 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.432385039 -385.487366937 -385.487366937 Force two-norm initial, final = 2.37885 8.43184e-06 Force max component initial, final = 1.71645 5.99472e-06 Final line search alpha, max atom move = 1 5.99472e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27347 | 0.27347 | 0.27347 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010329 | 0.010329 | 0.010329 | 0.0 | 3.37 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.11 Other | | 0.02248 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 15188 ave 15188 max 15188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15188 Ave neighs/atom = 130.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164874 -385.62779 -385.62779 -981.28006 -744.69375 -498.96495 -1700.1815 -385.62779 0 164900 -385.71468 -385.71468 -475.49767 -708.73373 11.405513 -729.16478 -385.71468 0 165000 -385.7274 -385.7274 -1.248387 -3.4012178 -0.95209036 0.60814725 -385.7274 0 165100 -385.72743 -385.72743 -0.49042834 -1.4486272 -0.083702268 0.061044452 -385.72743 0 165200 -385.72743 -385.72743 -0.34186734 -0.40374793 -0.068951903 -0.55290218 -385.72743 0 165300 -385.72743 -385.72743 0.0061823081 0.0074941669 0.0045151077 0.0065376497 -385.72743 0 165400 -385.72743 -385.72743 2.0240571e-09 1.46469e-06 -6.2963804e-07 -8.2897982e-07 -385.72743 0 165488 -385.72743 -385.72743 4.2011177e-09 8.514319e-10 8.4368793e-09 3.315042e-09 -385.72743 0 Loop time of 0.570733 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.627789474 -385.727434148 -385.727434148 Force two-norm initial, final = 2.48646 1.24985e-11 Force max component initial, final = 2.07772 1.02627e-11 Final line search alpha, max atom move = 1 1.02627e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51602 | 0.51602 | 0.51602 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011491 | 0.011491 | 0.011491 | 0.0 | 2.01 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.11 Other | | 0.04248 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165488 -385.98088 -385.98088 -1070.8688 -247.63238 -244.60429 -2720.3698 -385.98088 0 165500 -386.11451 -386.11451 265.31149 558.01056 685.00168 -447.07777 -386.11451 0 165600 -386.18421 -386.18421 -8.9943055 -8.2670512 -16.266495 -2.4493705 -386.18421 0 165700 -386.1845 -386.1845 1.9981931 11.635905 -0.61670477 -5.0246207 -386.1845 0 165800 -386.1845 -386.1845 0.21663512 0.28120428 0.46232537 -0.093624286 -386.1845 0 165900 -386.1845 -386.1845 0.0035132307 -0.00048273271 0.010579831 0.00044259395 -386.1845 0 166000 -386.1845 -386.1845 0.00015251991 9.0546519e-05 0.00015005304 0.00021696017 -386.1845 0 166100 -386.1845 -386.1845 6.8499915e-07 7.0958313e-07 4.5613639e-07 8.8927792e-07 -386.1845 0 166166 -386.1845 -386.1845 4.3980706e-09 2.812752e-09 8.5358465e-09 1.8456132e-09 -386.1845 0 Loop time of 0.650614 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.980884631 -386.184499505 -386.184499505 Force two-norm initial, final = 3.47847 1.55981e-11 Force max component initial, final = 3.31044 1.03133e-11 Final line search alpha, max atom move = 1 1.03133e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57781 | 0.57781 | 0.57781 | 0.0 | 88.81 Neigh | 0.012159 | 0.012159 | 0.012159 | 0.0 | 1.87 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 1.98 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.12 Other | | 0.04686 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166166 -386.47243 -386.47243 -789.00154 1163.3513 -423.191 -3107.1649 -386.47243 0 166200 -386.77611 -386.77611 82.151544 -61.766656 1302.074 -993.85272 -386.77611 0 166300 -386.95393 -386.95393 -45.359821 -153.66952 -14.08856 31.678614 -386.95393 0 166400 -386.9582 -386.9582 4.33189 2.6442328 5.6620495 4.6893878 -386.9582 0 166500 -386.95821 -386.95821 0.99528061 1.4979147 -0.37822628 1.8661534 -386.95821 0 166580 -386.95821 -386.95821 -0.0018975137 5.2157149e-05 0.00067457444 -0.0064192727 -386.95821 0 Loop time of 0.39859 on 1 procs for 414 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.472429716 -386.958212015 -386.958212015 Force two-norm initial, final = 4.20513 1.69265e-05 Force max component initial, final = 3.7584 7.82133e-06 Final line search alpha, max atom move = 1 7.82133e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36169 | 0.36169 | 0.36169 | 0.0 | 90.74 Neigh | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.10 Comm | 0.0075834 | 0.0075834 | 0.0075834 | 0.0 | 1.90 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.02837 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166580 -387.22647 -387.22647 -261.08676 1447.5887 -22.857257 -2207.9917 -387.22647 0 166600 -387.65409 -387.65409 -99.482913 -105.31981 -195.33867 2.2097427 -387.65409 0 166700 -387.68814 -387.68814 9.8829601 11.292219 10.153651 8.2030105 -387.68814 0 166800 -387.68821 -387.68821 1.0245111 0.020202291 0.32400977 2.7293212 -387.68821 0 166900 -387.68821 -387.68821 -0.018344469 -0.014938325 0.054825171 -0.094920255 -387.68821 0 167000 -387.68821 -387.68821 9.4193063e-08 -3.0823877e-06 -5.309931e-08 3.4180662e-06 -387.68821 0 167097 -387.68821 -387.68821 3.4836414e-09 2.3401362e-09 4.0576107e-09 4.0531773e-09 -387.68821 0 Loop time of 0.499744 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.226472312 -387.688211676 -387.688211676 Force two-norm initial, final = 3.55544 8.59284e-12 Force max component initial, final = 2.64208 4.86594e-12 Final line search alpha, max atom move = 1 4.86594e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44346 | 0.44346 | 0.44346 | 0.0 | 88.74 Neigh | 0.0068948 | 0.0068948 | 0.0068948 | 0.0 | 1.38 Comm | 0.0095677 | 0.0095677 | 0.0095677 | 0.0 | 1.91 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.11 Other | | 0.03918 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15848 ave 15848 max 15848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15848 Ave neighs/atom = 136.621 Neighbor list builds = 17 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167097 -386.65666 -386.65666 1610.077 1987.9455 837.41229 2004.8731 -386.65666 0 167100 -386.71314 -386.71314 6307.5139 6660.0652 6308.6735 5953.8028 -386.71314 0 167200 -386.94336 -386.94336 -37.708117 -23.563658 -48.46884 -41.091852 -386.94336 0 167300 -386.9434 -386.9434 -1.014434 -1.0928589 -1.8152122 -0.13523095 -386.9434 0 167395 -386.9434 -386.9434 -1.5782547e-05 -1.7273829e-05 -1.4300546e-05 -1.5773265e-05 -386.9434 0 Loop time of 0.28233 on 1 procs for 298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.65665897 -386.943402001 -386.943402001 Force two-norm initial, final = 3.87117 4.14227e-08 Force max component initial, final = 2.39106 2.0661e-08 Final line search alpha, max atom move = 1 2.0661e-08 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25623 | 0.25623 | 0.25623 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054839 | 0.0054839 | 0.0054839 | 0.0 | 1.94 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.11 Other | | 0.02025 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15788 ave 15788 max 15788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15788 Ave neighs/atom = 136.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167395 -384.43825 -384.43825 6330.8055 7626.4571 2851.9152 8514.0443 -384.43825 0 167400 -384.86081 -384.86081 -5549.0608 -5577.387 -6094.8025 -4974.9928 -384.86081 0 167500 -385.16144 -385.16144 -8.2355118 -14.237051 -10.839363 0.3698791 -385.16144 0 167600 -385.16208 -385.16208 -1.9025994 -4.5644681 0.70170606 -1.8450363 -385.16208 0 167700 -385.16209 -385.16209 0.16995623 0.40766525 0.71392391 -0.61172046 -385.16209 0 167800 -385.16209 -385.16209 -0.0028834297 -0.0054277445 -0.0032134898 -9.0546679e-06 -385.16209 0 167886 -385.16209 -385.16209 -1.0506219e-05 -1.0192484e-05 -1.1495866e-05 -9.8303054e-06 -385.16209 0 Loop time of 0.472569 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.43824785 -385.162085379 -385.162085379 Force two-norm initial, final = 14.331 3.68675e-08 Force max component initial, final = 10.1713 1.38573e-08 Final line search alpha, max atom move = 1 1.38573e-08 Iterations, force evaluations = 491 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42983 | 0.42983 | 0.42983 | 0.0 | 90.96 Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Comm | 0.0087285 | 0.0087285 | 0.0087285 | 0.0 | 1.85 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.11 Other | | 0.03297 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167886 -382.52034 -382.52034 6641.3272 5562.0272 2730.8785 11631.076 -382.52034 0 167900 -383.39703 -383.39703 236.14067 -201.21842 3703.946 -2794.3055 -383.39703 0 168000 -383.62017 -383.62017 7.4426301 266.15155 -113.01062 -130.81305 -383.62017 0 168100 -383.63344 -383.63344 10.033348 69.197908 -50.319489 11.221625 -383.63344 0 168200 -383.63577 -383.63577 -6.0185233 -2.7102506 -11.042488 -4.3028316 -383.63577 0 168300 -383.64049 -383.64049 8.4669906 27.364075 19.373938 -21.337041 -383.64049 0 168400 -383.67314 -383.67314 -34.497655 -5.5023883 -19.846786 -78.143792 -383.67314 0 168500 -383.6735 -383.6735 0.62268047 -0.056396614 2.213527 -0.289089 -383.6735 0 168600 -383.67352 -383.67352 0.5008563 0.27582095 0.37312921 0.85361875 -383.67352 0 168700 -383.67352 -383.67352 -0.00060491477 -0.00052277053 -0.013132673 0.011840699 -383.67352 0 168712 -383.67352 -383.67352 0.023547474 0.019543522 0.039165253 0.011933646 -383.67352 0 Loop time of 0.800011 on 1 procs for 826 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.520337209 -383.673518022 -383.673518022 Force two-norm initial, final = 16.1869 5.59773e-05 Force max component initial, final = 14.0036 4.81511e-05 Final line search alpha, max atom move = 1 4.81511e-05 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70445 | 0.70445 | 0.70445 | 0.0 | 88.06 Neigh | 0.020279 | 0.020279 | 0.020279 | 0.0 | 2.53 Comm | 0.01612 | 0.01612 | 0.01612 | 0.0 | 2.02 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.13 Other | | 0.05796 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15344 ave 15344 max 15344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15344 Ave neighs/atom = 132.276 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168712 -382.50233 -382.50233 4006.2244 2069.4841 1407.3035 8541.8857 -382.50233 0 168800 -382.86404 -382.86404 -33.745109 -57.21273 -79.812901 35.790304 -382.86404 0 168900 -382.86557 -382.86557 2.9484085 7.965337 0.29736405 0.58252444 -382.86557 0 169000 -382.86572 -382.86572 -0.85775939 -0.53116206 -1.3701989 -0.67191718 -382.86572 0 169100 -382.86572 -382.86572 0.74830705 0.56257132 0.59055172 1.0917981 -382.86572 0 169200 -382.86572 -382.86572 0.0090412092 0.011361528 0.010272209 0.0054898897 -382.86572 0 169291 -382.86572 -382.86572 -0.00018135066 -0.00055479668 0.00040900091 -0.0003982562 -382.86572 0 Loop time of 0.571402 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.502331345 -382.865716509 -382.865716509 Force two-norm initial, final = 11.1147 1.22819e-06 Force max component initial, final = 10.4849 6.87377e-07 Final line search alpha, max atom move = 1 6.87377e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50232 | 0.50232 | 0.50232 | 0.0 | 87.91 Neigh | 0.014348 | 0.014348 | 0.014348 | 0.0 | 2.51 Comm | 0.011431 | 0.011431 | 0.011431 | 0.0 | 2.00 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.12 Other | | 0.04252 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169291 -382.10429 -382.10429 3930.5563 2503.3908 1444.1778 7844.1003 -382.10429 0 169300 -382.2733 -382.2733 -1166.5144 -3113.3903 -1597.4156 1211.2625 -382.2733 0 169400 -382.40271 -382.40271 -10.848444 151.93761 -128.1416 -56.34135 -382.40271 0 169500 -382.40418 -382.40418 -7.2318133 -13.914038 -8.8965045 1.1151022 -382.40418 0 169600 -382.4042 -382.4042 -1.1112307 -1.2239295 -1.3207921 -0.78897063 -382.4042 0 169700 -382.4042 -382.4042 -0.0055569 -0.0047984101 1.4044013e-05 -0.011886334 -382.4042 0 169758 -382.4042 -382.4042 -0.0058781134 -0.01241667 -0.0016243321 -0.0035933379 -382.4042 0 Loop time of 0.441101 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.104294394 -382.404198901 -382.404198901 Force two-norm initial, final = 10.4799 1.63172e-05 Force max component initial, final = 9.70407 1.54945e-05 Final line search alpha, max atom move = 1 1.54945e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38618 | 0.38618 | 0.38618 | 0.0 | 87.55 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 2.93 Comm | 0.0091619 | 0.0091619 | 0.0091619 | 0.0 | 2.08 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.12 Other | | 0.03224 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169758 -381.99172 -381.99172 2846.5448 1587.9549 1050.1202 5901.5594 -381.99172 0 169800 -382.14522 -382.14522 -170.36982 -327.01448 1036.6285 -1220.7235 -382.14522 0 169900 -382.189 -382.189 95.883381 249.4048 193.40876 -155.16341 -382.189 0 170000 -382.19201 -382.19201 42.12728 12.264189 34.717377 79.400274 -382.19201 0 170100 -382.1922 -382.1922 -3.988686 -3.277854 -2.603101 -6.085103 -382.1922 0 170200 -382.1922 -382.1922 0.014030971 0.011858535 0.015032577 0.015201801 -382.1922 0 170236 -382.1922 -382.1922 0.00054276366 0.0013613092 -3.5067648e-05 0.00030204941 -382.1922 0 Loop time of 0.472416 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.991716755 -382.192202194 -382.192202194 Force two-norm initial, final = 7.82057 1.8091e-06 Force max component initial, final = 7.35943 1.71094e-06 Final line search alpha, max atom move = 1 1.71094e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39958 | 0.39958 | 0.39958 | 0.0 | 84.58 Neigh | 0.025255 | 0.025255 | 0.025255 | 0.0 | 5.35 Comm | 0.013373 | 0.013373 | 0.013373 | 0.0 | 2.83 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.11 Other | | 0.03356 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170236 -381.91617 -381.91617 2269.5554 2234.9047 670.82582 3902.9357 -381.91617 0 170300 -381.99727 -381.99727 -36.337214 -57.186088 -1.1825325 -50.64302 -381.99727 0 170400 -382.00285 -382.00285 14.808617 11.999629 14.656633 17.76959 -382.00285 0 170500 -382.00295 -382.00295 -2.0477791 -2.3346937 -2.6278074 -1.1808362 -382.00295 0 170600 -382.00295 -382.00295 0.13083541 0.096455894 0.1490182 0.14703212 -382.00295 0 170700 -382.00295 -382.00295 0.0011908341 0.00021741854 0.0015503138 0.00180477 -382.00295 0 170731 -382.00295 -382.00295 -6.130378e-06 1.0939145e-05 -4.7175123e-05 1.7844844e-05 -382.00295 0 Loop time of 0.455853 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.916167502 -382.002945275 -382.002945275 Force two-norm initial, final = 5.77017 1.23023e-07 Force max component initial, final = 4.90593 5.96092e-08 Final line search alpha, max atom move = 1 5.96092e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41171 | 0.41171 | 0.41171 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091071 | 0.0091071 | 0.0091071 | 0.0 | 2.00 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.11 Other | | 0.03441 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170731 -381.61034 -381.61034 2198.9841 2452.5566 1103.7379 3040.6579 -381.61034 0 170800 -381.69916 -381.69916 -89.720162 -96.671377 -6.4853751 -166.00373 -381.69916 0 170900 -381.7045 -381.7045 5.5150793 18.42411 -21.439285 19.560413 -381.7045 0 171000 -381.70483 -381.70483 0.82184357 1.7032239 -0.84943672 1.6117436 -381.70483 0 171100 -381.70483 -381.70483 0.027428454 -0.013533428 0.05729527 0.038523522 -381.70483 0 171200 -381.70483 -381.70483 -1.3172917e-05 -1.7830362e-05 -5.8739943e-06 -1.5814395e-05 -381.70483 0 171300 -381.70483 -381.70483 -2.283916e-09 -4.2358457e-09 -4.2094361e-09 1.5935339e-09 -381.70483 0 171348 -381.70483 -381.70483 -4.4195945e-09 -3.5421383e-09 -4.1650632e-09 -5.551582e-09 -381.70483 0 Loop time of 0.562801 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.610342657 -381.70483466 -381.70483466 Force two-norm initial, final = 5.17478 1.0171e-11 Force max component initial, final = 3.84169 7.02309e-12 Final line search alpha, max atom move = 1 7.02309e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50512 | 0.50512 | 0.50512 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013987 | 0.013987 | 0.013987 | 0.0 | 2.49 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.12 Other | | 0.04289 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171348 -381.07987 -381.07987 1993.9403 2637.4562 1055.2943 2289.0704 -381.07987 0 171400 -381.20308 -381.20308 23.813304 37.657655 78.13028 -44.348022 -381.20308 0 171500 -381.20691 -381.20691 -9.1256518 -9.8241479 -10.597487 -6.9553201 -381.20691 0 171600 -381.20698 -381.20698 -2.9951118 -2.3614221 1.9420668 -8.5659801 -381.20698 0 171700 -381.20698 -381.20698 -0.00076423308 0.0020595748 -0.0028183581 -0.0015339159 -381.20698 0 171712 -381.20698 -381.20698 -0.0086762018 -0.012680114 -0.010685004 -0.002663488 -381.20698 0 Loop time of 0.334799 on 1 procs for 364 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.079873765 -381.206979994 -381.206979994 Force two-norm initial, final = 4.7675 2.1745e-05 Force max component initial, final = 3.34982 1.61574e-05 Final line search alpha, max atom move = 1 1.61574e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30234 | 0.30234 | 0.30234 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066655 | 0.0066655 | 0.0066655 | 0.0 | 1.99 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.12 Other | | 0.02532 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171712 -380.40315 -380.40315 2538.7113 3354.9219 1237.553 3023.6589 -380.40315 0 171800 -380.61526 -380.61526 -2.8371354 -34.915825 112.36052 -85.956105 -380.61526 0 171900 -380.61874 -380.61874 -0.439516 -0.79099051 -0.43648246 -0.091075016 -380.61874 0 172000 -380.61874 -380.61874 0.15568972 0.099843949 0.16576015 0.20146507 -380.61874 0 172100 -380.61874 -380.61874 5.5554908e-05 0.0025877366 0.0020917977 -0.0045128696 -380.61874 0 172166 -380.61874 -380.61874 2.3019269e-06 1.0418838e-06 1.8066829e-05 -1.2202932e-05 -380.61874 0 Loop time of 0.40745 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.403148571 -380.618738001 -380.618738001 Force two-norm initial, final = 6.2362 2.82885e-08 Force max component initial, final = 4.27846 2.31489e-08 Final line search alpha, max atom move = 1 2.31489e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36785 | 0.36785 | 0.36785 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080752 | 0.0080752 | 0.0080752 | 0.0 | 1.98 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.12 Other | | 0.03099 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172166 -379.87945 -379.87945 1969.4047 2075.8094 990.17318 2842.2316 -379.87945 0 172200 -380.07419 -380.07419 -355.12543 -414.15219 -142.89563 -508.32846 -380.07419 0 172300 -380.09305 -380.09305 67.173879 35.107994 27.607376 138.80627 -380.09305 0 172400 -380.09336 -380.09336 12.20227 3.7526486 18.110349 14.743812 -380.09336 0 172500 -380.09337 -380.09337 -0.2139601 -0.29669477 -1.0386312 0.69344567 -380.09337 0 172600 -380.09337 -380.09337 0.0010396927 0.0068248572 -0.0066651919 0.0029594129 -380.09337 0 172700 -380.09337 -380.09337 0.00026063449 0.00016807877 0.00037395562 0.00023986907 -380.09337 0 172800 -380.09337 -380.09337 1.3629766e-07 1.9868096e-07 -2.1391648e-08 2.3160365e-07 -380.09337 0 172836 -380.09337 -380.09337 -1.4473837e-08 -1.5956719e-08 -1.9378262e-08 -8.0865292e-09 -380.09337 0 Loop time of 0.609067 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.879447409 -380.093372904 -380.093372904 Force two-norm initial, final = 5.13463 4.39715e-11 Force max component initial, final = 3.64291 2.49236e-11 Final line search alpha, max atom move = 1 2.49236e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5469 | 0.5469 | 0.5469 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01228 | 0.01228 | 0.01228 | 0.0 | 2.02 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.12 Other | | 0.04904 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172836 -379.50278 -379.50278 1916.5573 2037.5606 761.58005 2950.5313 -379.50278 0 172900 -379.71972 -379.71972 447.94377 551.22436 344.38933 448.21763 -379.71972 0 173000 -379.72586 -379.72586 -56.439819 -57.114279 -74.873006 -37.332171 -379.72586 0 173100 -379.726 -379.726 -2.7795993 2.3291751 -9.5652021 -1.102771 -379.726 0 173200 -379.726 -379.726 0.084888173 0.079764265 0.077752358 0.097147895 -379.726 0 173236 -379.726 -379.726 0.00047280235 -0.00099981104 0.0031256941 -0.00070747596 -379.726 0 Loop time of 0.356621 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.502784553 -379.726004262 -379.726004262 Force two-norm initial, final = 5.23611 5.24561e-06 Force max component initial, final = 3.79603 4.03313e-06 Final line search alpha, max atom move = 1 4.03313e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32246 | 0.32246 | 0.32246 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070612 | 0.0070612 | 0.0070612 | 0.0 | 1.98 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.11 Other | | 0.02662 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173236 -379.362 -379.362 581.76567 95.205728 349.06768 1301.0236 -379.362 0 173300 -379.5415 -379.5415 -20.691563 330.71419 -170.36006 -222.42882 -379.5415 0 173400 -379.5532 -379.5532 -15.804326 -29.831283 -20.866845 3.2851499 -379.5532 0 173500 -379.55333 -379.55333 2.6563762 2.7539019 4.7236597 0.4915669 -379.55333 0 173600 -379.55333 -379.55333 -0.018683485 -0.00028297127 -0.0069736511 -0.048793834 -379.55333 0 173648 -379.55333 -379.55333 -0.03158632 -0.030820493 -0.12877667 0.064838204 -379.55333 0 Loop time of 0.373071 on 1 procs for 412 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.362002148 -379.553333142 -379.553333142 Force two-norm initial, final = 2.68275 0.000199163 Force max component initial, final = 1.67842 0.000166182 Final line search alpha, max atom move = 1 0.000166182 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33697 | 0.33697 | 0.33697 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072775 | 0.0072775 | 0.0072775 | 0.0 | 1.95 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.11 Other | | 0.02832 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173648 -379.42872 -379.42872 -205.82737 -632.4994 -106.542 121.55929 -379.42872 0 173700 -379.60016 -379.60016 33.442024 38.081091 18.561136 43.683845 -379.60016 0 173800 -379.61171 -379.61171 33.306119 -8.1548245 60.198004 47.875176 -379.61171 0 173900 -379.61199 -379.61199 -3.4207158 -2.7169562 0.30021314 -7.8454044 -379.61199 0 174000 -379.61199 -379.61199 -0.098479991 -0.068182143 -0.31121002 0.083952186 -379.61199 0 174100 -379.61199 -379.61199 -0.042447442 0.015200706 -0.12268206 -0.019860968 -379.61199 0 174200 -379.61199 -379.61199 -0.0013936554 -0.0020679822 -0.00079995945 -0.0013130246 -379.61199 0 174300 -379.61199 -379.61199 -2.7547714e-05 -9.243179e-05 -6.5307979e-05 7.5096627e-05 -379.61199 0 174400 -379.61199 -379.61199 -1.209562e-08 -5.6629596e-09 4.7031188e-08 -7.7655087e-08 -379.61199 0 174500 -379.61199 -379.61199 2.244255e-09 -9.8442292e-10 -1.9693891e-09 9.686577e-09 -379.61199 0 174552 -379.61199 -379.61199 -4.5106834e-10 5.186948e-10 -9.955186e-10 -8.7638122e-10 -379.61199 0 Loop time of 0.826386 on 1 procs for 904 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.428721922 -379.611992889 -379.611992889 Force two-norm initial, final = 2.10595 2.37406e-12 Force max component initial, final = 0.81615 1.28463e-12 Final line search alpha, max atom move = 1 1.28463e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74544 | 0.74544 | 0.74544 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 2.06 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.12 Other | | 0.06275 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174552 -379.65655 -379.65655 -921.03369 -1484.0817 -371.73274 -907.28668 -379.65655 0 174600 -379.82566 -379.82566 -61.530072 -31.225866 49.666921 -203.03127 -379.82566 0 174700 -379.8275 -379.8275 9.432294 5.1034179 29.753717 -6.5602524 -379.8275 0 174800 -379.82754 -379.82754 1.8502133 1.3081147 2.7616223 1.480903 -379.82754 0 174900 -379.82754 -379.82754 -0.71991679 -0.70306683 -0.36392157 -1.092762 -379.82754 0 175000 -379.82754 -379.82754 -0.0018600853 -0.026491665 0.022919425 -0.002008016 -379.82754 0 175100 -379.82754 -379.82754 -2.2362927e-05 -3.4628307e-05 -1.5655234e-05 -1.6805241e-05 -379.82754 0 175200 -379.82754 -379.82754 -4.2282368e-09 -4.3058367e-08 -1.8042557e-08 4.8416213e-08 -379.82754 0 175224 -379.82754 -379.82754 -6.4063595e-09 -1.1012903e-08 4.4653964e-09 -1.2671572e-08 -379.82754 0 Loop time of 0.596803 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.656551905 -379.82754079 -379.82754079 Force two-norm initial, final = 2.8702 3.05012e-11 Force max component initial, final = 1.91467 1.63357e-11 Final line search alpha, max atom move = 1 1.63357e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5391 | 0.5391 | 0.5391 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011966 | 0.011966 | 0.011966 | 0.0 | 2.00 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.13 Other | | 0.04483 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175224 -380.04414 -380.04414 -1397.2129 -1957.4171 -589.51402 -1644.7076 -380.04414 0 175300 -380.21249 -380.21249 -15.547556 -36.589576 -21.034085 10.980993 -380.21249 0 175400 -380.21405 -380.21405 2.6779913 1.8002696 8.4119177 -2.1782134 -380.21405 0 175500 -380.21407 -380.21407 0.041370876 0.2513559 0.35630833 -0.48355161 -380.21407 0 175600 -380.21407 -380.21407 -0.00014079663 -5.1313099e-05 -0.00021954313 -0.00015153367 -380.21407 0 175700 -380.21407 -380.21407 1.1810557e-08 5.6824401e-08 -9.4976811e-09 -1.1895049e-08 -380.21407 0 175774 -380.21407 -380.21407 2.9361288e-09 2.5905167e-09 2.9198491e-09 3.2980205e-09 -380.21407 0 Loop time of 0.487216 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.044142295 -380.214067122 -380.214067122 Force two-norm initial, final = 3.69016 8.79959e-12 Force max component initial, final = 2.52041 4.24393e-12 Final line search alpha, max atom move = 1 4.24393e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43916 | 0.43916 | 0.43916 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099869 | 0.0099869 | 0.0099869 | 0.0 | 2.05 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.12 Other | | 0.0374 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175774 -380.48812 -380.48812 -1792.5439 -2416.7437 -938.76683 -2022.1212 -380.48812 0 175800 -380.6717 -380.6717 -231.09791 -1038.9713 -563.52351 909.20108 -380.6717 0 175900 -380.69841 -380.69841 -5.2432309 -11.414619 -54.664849 50.349775 -380.69841 0 176000 -380.69849 -380.69849 0.27916969 0.49060548 0.44712539 -0.10022181 -380.69849 0 176100 -380.69849 -380.69849 -0.3453178 0.43220507 -0.48690132 -0.98125714 -380.69849 0 176200 -380.69849 -380.69849 0.0026039258 -0.11721827 0.071545786 0.05348426 -380.69849 0 176300 -380.69849 -380.69849 0.0081030711 -0.054646955 -0.01138177 0.090337939 -380.69849 0 176400 -380.69849 -380.69849 0.00087524973 -0.0026057764 0.0034489404 0.0017825852 -380.69849 0 176500 -380.69849 -380.69849 1.3121563e-05 -6.8432545e-05 6.217638e-06 0.0001015796 -380.69849 0 176600 -380.69849 -380.69849 5.645644e-09 3.0832951e-08 3.7330669e-08 -5.1226688e-08 -380.69849 0 176638 -380.69849 -380.69849 -4.8918316e-09 -2.6161993e-09 -1.1036833e-08 -1.0224627e-09 -380.69849 0 Loop time of 0.778372 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.488115937 -380.698489594 -380.698489594 Force two-norm initial, final = 4.41154 1.69949e-11 Force max component initial, final = 3.09989 1.40826e-11 Final line search alpha, max atom move = 1 1.40826e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70351 | 0.70351 | 0.70351 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 1.97 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.12 Other | | 0.05842 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176638 -381.06309 -381.06309 -1580.6801 -1961.1215 -800.19223 -1980.7266 -381.06309 0 176700 -381.27858 -381.27858 -108.80175 51.649926 -13.80219 -364.253 -381.27858 0 176800 -381.31973 -381.31973 -138.16983 -187.90045 -313.08162 86.47258 -381.31973 0 176900 -381.32089 -381.32089 0.18780889 -3.5065527 3.5050861 0.56489333 -381.32089 0 177000 -381.32089 -381.32089 0.013628712 1.2682511 0.52961284 -1.7569778 -381.32089 0 177100 -381.32089 -381.32089 -0.0029893914 0.012162047 -0.03671491 0.015584689 -381.32089 0 177200 -381.32089 -381.32089 0.027439049 0.038689713 0.034234491 0.0093929416 -381.32089 0 177300 -381.32089 -381.32089 -0.0021561497 -0.00046833142 0.002797442 -0.0087975596 -381.32089 0 177329 -381.32089 -381.32089 0.0028973628 0.0023239498 0.0045993103 0.0017688282 -381.32089 0 Loop time of 0.653234 on 1 procs for 691 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.063092954 -381.320891586 -381.320891586 Force two-norm initial, final = 3.82968 7.15882e-06 Force max component initial, final = 2.52712 5.82923e-06 Final line search alpha, max atom move = 1 5.82923e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56422 | 0.56422 | 0.56422 | 0.0 | 86.37 Neigh | 0.024718 | 0.024718 | 0.024718 | 0.0 | 3.78 Comm | 0.013919 | 0.013919 | 0.013919 | 0.0 | 2.13 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.12 Other | | 0.04946 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177329 -381.6994 -381.6994 -1887.0278 -2516.2241 -1104.351 -2040.5082 -381.6994 0 177400 -384.25739 -384.25739 10.545861 1467.537 -934.09004 -501.80938 -384.25739 0 177500 -384.62696 -384.62696 -40.88581 -104.13648 23.396654 -41.917602 -384.62696 0 177600 -384.63027 -384.63027 -0.95384957 -0.97269334 -1.2850976 -0.60375776 -384.63027 0 177700 -384.63027 -384.63027 0.15051486 0.16069767 0.16898143 0.12186547 -384.63027 0 177800 -384.63027 -384.63027 0.0007592321 0.00039934222 0.0035238546 -0.0016455005 -384.63027 0 177900 -384.63027 -384.63027 2.5299478e-06 1.1974258e-06 1.2689335e-05 -6.2969169e-06 -384.63027 0 177987 -384.63027 -384.63027 -1.5182856e-07 1.9134653e-07 -1.8754696e-07 -4.5928525e-07 -384.63027 0 Loop time of 0.628693 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.699403055 -384.630271492 -384.630271492 Force two-norm initial, final = 4.4201 9.27067e-10 Force max component initial, final = 3.18679 5.82723e-10 Final line search alpha, max atom move = 1 5.82723e-10 Iterations, force evaluations = 658 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54935 | 0.54935 | 0.54935 | 0.0 | 87.38 Neigh | 0.020787 | 0.020787 | 0.020787 | 0.0 | 3.31 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 2.07 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.12 Other | | 0.04464 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 15252 ave 15252 max 15252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15252 Ave neighs/atom = 131.483 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177987 -384.89148 -384.89148 -2057.775 -2783.6597 -1454.4218 -1935.2436 -384.89148 0 178000 -384.99899 -384.99899 -93.332447 65.522454 -82.464237 -263.05556 -384.99899 0 178100 -385.01702 -385.01702 17.444552 -11.823079 59.381959 4.7747764 -385.01702 0 178200 -385.0172 -385.0172 -0.1096952 -0.3886998 0.019879016 0.039735171 -385.0172 0 178235 -385.0172 -385.0172 0.010680889 0.016535723 0.0057886827 0.0097182615 -385.0172 0 Loop time of 0.225617 on 1 procs for 248 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.891483834 -385.017204377 -385.017204377 Force two-norm initial, final = 4.65068 3.72241e-05 Force max component initial, final = 3.43677 2.03855e-05 Final line search alpha, max atom move = 1 2.03855e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20392 | 0.20392 | 0.20392 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045178 | 0.0045178 | 0.0045178 | 0.0 | 2.00 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.15 Other | | 0.01678 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15184 ave 15184 max 15184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15184 Ave neighs/atom = 130.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178235 -385.15247 -385.15247 -1509.3315 -2012.8344 -1000.8233 -1514.337 -385.15247 0 178300 -385.20438 -385.20438 4.5574742 -55.014967 3.5669903 65.1204 -385.20438 0 178400 -385.2051 -385.2051 -12.283069 -5.8969687 -8.9823098 -21.969928 -385.2051 0 178500 -385.20512 -385.20512 1.3396257 -0.082956382 1.55919 2.5426435 -385.20512 0 178600 -385.20512 -385.20512 0.001896411 0.045305702 0.0016096995 -0.041226169 -385.20512 0 178700 -385.20512 -385.20512 5.3650376e-05 8.4705564e-05 -6.6955283e-05 0.00014320085 -385.20512 0 178800 -385.20512 -385.20512 -8.3070805e-06 -1.0092607e-05 -7.500687e-06 -7.3279479e-06 -385.20512 0 178884 -385.20512 -385.20512 -2.7686763e-07 2.0198266e-07 -1.5224368e-07 -8.8034185e-07 -385.20512 0 Loop time of 0.610344 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.152466596 -385.205121054 -385.205121054 Force two-norm initial, final = 3.40801 1.1318e-09 Force max component initial, final = 2.47738 1.08181e-09 Final line search alpha, max atom move = 1 1.08181e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54983 | 0.54983 | 0.54983 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 1.93 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.12 Other | | 0.04787 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178884 -385.27296 -385.27296 -1100.7827 -1208.6377 -584.86622 -1508.8443 -385.27296 0 178900 -385.31813 -385.31813 -107.29104 77.880137 -207.8553 -191.89795 -385.31813 0 179000 -385.32215 -385.32215 -25.454547 -10.380107 -49.910502 -16.073032 -385.32215 0 179100 -385.3222 -385.3222 -1.2847013 -1.4660001 -5.47881 3.090706 -385.3222 0 179200 -385.3222 -385.3222 0.17108567 0.21820834 0.073293207 0.22175548 -385.3222 0 179300 -385.3222 -385.3222 -1.4625805e-05 -0.000223688 0.00043124436 -0.00025143378 -385.3222 0 179400 -385.3222 -385.3222 1.3920366e-05 1.0161563e-05 1.324659e-05 1.8352945e-05 -385.3222 0 179498 -385.3222 -385.3222 1.3161588e-09 1.0139015e-09 -4.2084538e-09 7.1430286e-09 -385.3222 0 Loop time of 0.581851 on 1 procs for 614 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.272957408 -385.322198238 -385.322198238 Force two-norm initial, final = 2.57084 1.72566e-11 Force max component initial, final = 1.85293 8.76901e-12 Final line search alpha, max atom move = 1 8.76901e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52441 | 0.52441 | 0.52441 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012755 | 0.012755 | 0.012755 | 0.0 | 2.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.12 Other | | 0.0439 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15156 Ave neighs/atom = 130.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179498 -385.38747 -385.38747 -914.07794 -820.74414 -425.38459 -1496.1051 -385.38747 0 179500 -385.3895 -385.3895 -136.36882 -232.04301 -572.48367 395.42024 -385.3895 0 179600 -385.46187 -385.46187 -11.713778 -46.514467 -24.84861 36.221742 -385.46187 0 179700 -385.46205 -385.46205 0.052419371 0.048430997 0.27049247 -0.16166535 -385.46205 0 179800 -385.46205 -385.46205 0.006510262 0.056600389 -0.044039687 0.0069700838 -385.46205 0 179900 -385.46205 -385.46205 -0.00013329084 -0.00034070537 -3.0636842e-05 -2.8530323e-05 -385.46205 0 180000 -385.46205 -385.46205 6.3008073e-09 1.5032653e-08 8.7053268e-09 -4.8355577e-09 -385.46205 0 180080 -385.46205 -385.46205 -1.9919661e-09 -9.5020246e-09 1.2043604e-09 2.321766e-09 -385.46205 0 Loop time of 0.540246 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.387468989 -385.462049403 -385.462049403 Force two-norm initial, final = 2.27564 1.23388e-11 Force max component initial, final = 1.83294 1.16017e-11 Final line search alpha, max atom move = 1 1.16017e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47854 | 0.47854 | 0.47854 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010287 | 0.010287 | 0.010287 | 0.0 | 1.90 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.05068 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15196 ave 15196 max 15196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15196 Ave neighs/atom = 131 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180080 -385.60908 -385.60908 -715.1169 246.55951 -309.37906 -2082.5311 -385.60908 0 180100 -385.72386 -385.72386 75.344335 6.3415866 -7.8172221 227.50864 -385.72386 0 180200 -385.79636 -385.79636 10.935228 36.55008 33.413722 -37.158119 -385.79636 0 180300 -385.79651 -385.79651 0.76929135 0.72916426 1.7405998 -0.16188999 -385.79651 0 180400 -385.79651 -385.79651 -0.00034919911 -0.00050358988 0.00042248529 -0.00096649275 -385.79651 0 180436 -385.79651 -385.79651 -4.9700655e-06 0.00011478511 6.4882193e-05 -0.0001945775 -385.79651 0 Loop time of 0.352682 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.609075255 -385.796514889 -385.796514889 Force two-norm initial, final = 2.7118 4.30551e-07 Force max component initial, final = 2.54294 2.38373e-07 Final line search alpha, max atom move = 1 2.38373e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29951 | 0.29951 | 0.29951 | 0.0 | 84.92 Neigh | 0.01995 | 0.01995 | 0.01995 | 0.0 | 5.66 Comm | 0.0073051 | 0.0073051 | 0.0073051 | 0.0 | 2.07 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.11 Other | | 0.02545 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15324 ave 15324 max 15324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15324 Ave neighs/atom = 132.103 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180436 -386.08802 -386.08802 -633.81698 1128.1643 -342.21349 -2687.4017 -386.08802 0 180500 -386.36333 -386.36333 -92.814802 -178.24246 22.647509 -122.84946 -386.36333 0 180600 -386.39462 -386.39462 1.991331 65.885268 -51.443025 -8.4682508 -386.39462 0 180700 -386.39542 -386.39542 -6.4728615 -5.6770928 -1.7643436 -11.977148 -386.39542 0 180800 -386.39543 -386.39543 0.006430384 -0.25471002 0.18356698 0.090434196 -386.39543 0 180900 -386.39543 -386.39543 9.1679543e-05 0.00012171006 0.00010851608 4.4812487e-05 -386.39543 0 181000 -386.39543 -386.39543 -7.6397536e-08 -1.2274889e-07 -7.3359903e-08 -3.3083817e-08 -386.39543 0 181032 -386.39543 -386.39543 -1.1267801e-08 -2.1248367e-08 -1.1496742e-08 -1.0582938e-09 -386.39543 0 Loop time of 0.559136 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.088017841 -386.395425468 -386.395425468 Force two-norm initial, final = 3.72143 2.91114e-11 Force max component initial, final = 3.25947 2.53613e-11 Final line search alpha, max atom move = 1 2.53613e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50368 | 0.50368 | 0.50368 | 0.0 | 90.08 Neigh | 0.0029817 | 0.0029817 | 0.0029817 | 0.0 | 0.53 Comm | 0.011198 | 0.011198 | 0.011198 | 0.0 | 2.00 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.12 Other | | 0.04051 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15772 ave 15772 max 15772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15772 Ave neighs/atom = 135.966 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181032 -386.7496 -386.7496 -539.29875 1431.5673 -103.14342 -2946.3201 -386.7496 0 181100 -387.38341 -387.38341 53.382714 195.57766 205.87898 -241.3085 -387.38341 0 181200 -387.39176 -387.39176 -1.1793315 6.4519306 -1.8905011 -8.099424 -387.39176 0 181300 -387.39176 -387.39176 0.38781073 0.72148255 0.39686099 0.045088644 -387.39176 0 181400 -387.39176 -387.39176 -0.00095037705 -0.0034352557 0.017613327 -0.017029202 -387.39176 0 181500 -387.39176 -387.39176 -1.0681915e-07 -1.6298201e-06 1.5962685e-07 1.1497358e-06 -387.39176 0 181594 -387.39176 -387.39176 -1.4127597e-08 -3.0465282e-08 -4.0943646e-09 -7.8231444e-09 -387.39176 0 Loop time of 0.539601 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.749595608 -387.391761472 -387.391761472 Force two-norm initial, final = 4.25742 3.77523e-11 Force max component initial, final = 3.53814 3.61651e-11 Final line search alpha, max atom move = 1 3.61651e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47724 | 0.47724 | 0.47724 | 0.0 | 88.44 Neigh | 0.013992 | 0.013992 | 0.013992 | 0.0 | 2.59 Comm | 0.010353 | 0.010353 | 0.010353 | 0.0 | 1.92 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.13 Other | | 0.03721 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 15744 ave 15744 max 15744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15744 Ave neighs/atom = 135.724 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181594 -386.89832 -386.89832 1152.1311 1990.371 436.63616 1029.3861 -386.89832 0 181600 -387.14569 -387.14569 130.13307 259.81987 1143.0147 -1012.4354 -387.14569 0 181700 -387.16367 -387.16367 27.970809 35.082109 76.364254 -27.533935 -387.16367 0 181800 -387.16394 -387.16394 -9.3865356 -11.838971 -17.779685 1.4590498 -387.16394 0 181900 -387.16395 -387.16395 0.0084027911 0.075240463 -0.063208158 0.013176069 -387.16395 0 181991 -387.16395 -387.16395 1.3298756e-06 -9.907092e-06 1.0745302e-05 3.1514166e-06 -387.16395 0 Loop time of 0.381488 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.898315314 -387.163946082 -387.163946082 Force two-norm initial, final = 3.16422 1.93904e-08 Force max component initial, final = 2.37524 1.28379e-08 Final line search alpha, max atom move = 1 1.28379e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34706 | 0.34706 | 0.34706 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007144 | 0.007144 | 0.007144 | 0.0 | 1.87 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.13 Other | | 0.02669 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15796 Ave neighs/atom = 136.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181991 -384.97429 -384.97429 4877.4444 6401.078 1937.562 6293.6932 -384.97429 0 182000 -385.47546 -385.47546 -1081.4495 -854.16094 -1283.0342 -1107.1535 -385.47546 0 182100 -385.59839 -385.59839 -2.372699 -36.53807 33.826008 -4.4060347 -385.59839 0 182200 -385.59865 -385.59865 -0.060439028 0.04940545 -0.15316451 -0.077558026 -385.59865 0 182300 -385.59865 -385.59865 -0.00014805706 -0.0015382065 -0.0010745778 0.0021686131 -385.59865 0 182400 -385.59865 -385.59865 9.0740262e-08 1.0171675e-07 1.0473692e-07 6.5767119e-08 -385.59865 0 182410 -385.59865 -385.59865 9.0708976e-10 -2.2579123e-09 1.0097135e-08 -5.117953e-09 -385.59865 0 Loop time of 0.406473 on 1 procs for 419 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.974287018 -385.598653273 -385.598653273 Force two-norm initial, final = 11.2444 2.29754e-11 Force max component initial, final = 7.64449 1.21408e-11 Final line search alpha, max atom move = 1 1.21408e-11 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36299 | 0.36299 | 0.36299 | 0.0 | 89.30 Neigh | 0.0071034 | 0.0071034 | 0.0071034 | 0.0 | 1.75 Comm | 0.007895 | 0.007895 | 0.007895 | 0.0 | 1.94 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.10 Other | | 0.02796 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2143 ave 2143 max 2143 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: 15740 ave 15740 max 15740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15740 Ave neighs/atom = 135.69 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182410 -382.81531 -382.81531 6525.6445 6427.3348 2453.7221 10695.876 -382.81531 0 182500 -383.92393 -383.92393 -17.727067 -22.242539 24.122753 -55.061415 -383.92393 0 182600 -383.92658 -383.92658 3.9329142 -6.8220949 20.780501 -2.1596639 -383.92658 0 182700 -383.92674 -383.92674 -13.576647 -36.565576 -21.832867 17.668501 -383.92674 0 182800 -383.92675 -383.92675 -6.173203 -7.0868128 -8.9840754 -2.4487207 -383.92675 0 182900 -383.92675 -383.92675 -0.29187433 -0.39851583 -0.17621001 -0.30089716 -383.92675 0 183000 -383.92675 -383.92675 -0.026443178 -0.025284606 -0.038217625 -0.015827302 -383.92675 0 183100 -383.92675 -383.92675 -0.0064803692 0.0015680277 -0.017747687 -0.0032614485 -383.92675 0 183200 -383.92675 -383.92675 1.6241538e-05 2.5844828e-05 1.5818514e-05 7.0612711e-06 -383.92675 0 183300 -383.92675 -383.92675 -3.2992509e-09 -5.4307194e-09 -5.550997e-09 1.0839635e-09 -383.92675 0 183387 -383.92675 -383.92675 -4.0051094e-10 3.6034809e-11 4.9465758e-10 -1.7322252e-09 -383.92675 0 Loop time of 0.920287 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.815313499 -383.926749573 -383.926749573 Force two-norm initial, final = 15.6108 2.66681e-12 Force max component initial, final = 12.8485 2.06419e-12 Final line search alpha, max atom move = 1 2.06419e-12 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83497 | 0.83497 | 0.83497 | 0.0 | 90.73 Neigh | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.15 Comm | 0.017377 | 0.017377 | 0.017377 | 0.0 | 1.89 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.12 Other | | 0.06529 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183387 -382.20677 -382.20677 4695.6246 2404.976 1576.0619 10105.836 -382.20677 0 183400 -382.67377 -382.67377 1827.2673 841.52649 957.34831 3682.9272 -382.67377 0 183500 -383.01903 -383.01903 -63.548373 120.79295 -207.83307 -103.605 -383.01903 0 183600 -383.02358 -383.02358 -2.3919034 -31.933074 23.71485 1.0425143 -383.02358 0 183700 -383.02367 -383.02367 -0.55565395 -0.26085705 -3.0260599 1.6199551 -383.02367 0 183800 -383.02367 -383.02367 0.098238352 0.083098948 0.11105482 0.10056129 -383.02367 0 183900 -383.02367 -383.02367 -8.9645519e-05 -0.00022847743 -7.8555559e-05 3.8096429e-05 -383.02367 0 184000 -383.02367 -383.02367 -4.7790772e-07 -5.2204637e-07 -2.0233175e-06 1.1116407e-06 -383.02367 0 184100 -383.02367 -383.02367 -2.2846561e-08 -1.899694e-08 3.5961316e-09 -5.3138874e-08 -383.02367 0 184146 -383.02367 -383.02367 3.2537223e-09 7.6610519e-09 3.9228115e-09 -1.8226964e-09 -383.02367 0 Loop time of 0.745404 on 1 procs for 759 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.20677284 -383.023670527 -383.023670527 Force two-norm initial, final = 13.0294 1.13012e-11 Force max component initial, final = 12.2986 9.49801e-12 Final line search alpha, max atom move = 1 9.49801e-12 Iterations, force evaluations = 759 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65634 | 0.65634 | 0.65634 | 0.0 | 88.05 Neigh | 0.018582 | 0.018582 | 0.018582 | 0.0 | 2.49 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 2.01 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.11 Other | | 0.05449 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 131.31 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184146 -382.14725 -382.14725 4117.7469 2714.6225 1287.2749 8351.3433 -382.14725 0 184200 -382.45628 -382.45628 -52.670736 -88.64195 33.16359 -102.53385 -382.45628 0 184300 -382.45948 -382.45948 -1.5835709 3.1603558 -5.1368295 -2.7742391 -382.45948 0 184400 -382.45951 -382.45951 -0.61640957 2.0679778 -3.5994403 -0.31776623 -382.45951 0 184500 -382.45952 -382.45952 -0.00047044085 0.00024494757 -0.001579738 -7.6532115e-05 -382.45952 0 184600 -382.45952 -382.45952 1.8240722e-06 -6.207741e-05 8.7038625e-05 -1.9488999e-05 -382.45952 0 184700 -382.45952 -382.45952 -2.165562e-09 -2.753578e-08 3.6771813e-08 -1.5732719e-08 -382.45952 0 184717 -382.45952 -382.45952 9.2866474e-09 3.0389622e-08 9.3466949e-09 -1.1876374e-08 -382.45952 0 Loop time of 0.55335 on 1 procs for 571 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.147253449 -382.459516056 -382.459516056 Force two-norm initial, final = 11.1034 4.29697e-11 Force max component initial, final = 10.3132 3.78925e-11 Final line search alpha, max atom move = 1 3.78925e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49016 | 0.49016 | 0.49016 | 0.0 | 88.58 Neigh | 0.011708 | 0.011708 | 0.011708 | 0.0 | 2.12 Comm | 0.011477 | 0.011477 | 0.011477 | 0.0 | 2.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.11 Other | | 0.03928 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15004 ave 15004 max 15004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15004 Ave neighs/atom = 129.345 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184717 -382.83924 -382.83924 -1184.0739 122.11032 -527.48767 -3146.8444 -382.83924 0 184800 -382.88235 -382.88235 115.08214 137.73471 116.94418 90.567538 -382.88235 0 184900 -382.88251 -382.88251 4.3629548 2.2077076 4.1444352 6.7367215 -382.88251 0 185000 -382.88251 -382.88251 0.23708665 -0.48852943 1.2814407 -0.081651285 -382.88251 0 185100 -382.88251 -382.88251 0.29946024 0.36509328 0.23390811 0.29937935 -382.88251 0 185123 -382.88251 -382.88251 -0.070232244 -0.066780671 -0.062892201 -0.08102386 -382.88251 0 Loop time of 0.376837 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.839244998 -382.882513444 -382.882513444 Force two-norm initial, final = 4.0156 0.000153296 Force max component initial, final = 3.91955 0.000101064 Final line search alpha, max atom move = 1 0.000101064 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34003 | 0.34003 | 0.34003 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071712 | 0.0071712 | 0.0071712 | 0.0 | 1.90 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.11 Other | | 0.02915 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15040 ave 15040 max 15040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15040 Ave neighs/atom = 129.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185123 -382.34715 -382.34715 3286.5657 2079.611 1319.6571 6460.429 -382.34715 0 185200 -382.53002 -382.53002 2.5036708 -48.311574 16.344684 39.477902 -382.53002 0 185300 -382.54256 -382.54256 -1.118324 83.238666 -74.705572 -11.888065 -382.54256 0 185400 -382.54283 -382.54283 -12.248057 12.641287 -25.904418 -23.48104 -382.54283 0 185500 -382.54286 -382.54286 -0.14350152 2.6543087 -3.7585951 0.67378181 -382.54286 0 185600 -382.54286 -382.54286 0.11206414 0.20114759 0.026060306 0.10898453 -382.54286 0 185700 -382.54286 -382.54286 0.015014036 0.050283725 0.023536181 -0.028777797 -382.54286 0 185800 -382.54286 -382.54286 0.0095015711 0.024213119 -0.010826895 0.015118489 -382.54286 0 185900 -382.54286 -382.54286 -6.1263614e-05 -0.00042668587 0.00060464502 -0.00036175 -382.54286 0 186000 -382.54286 -382.54286 -3.8552225e-07 -3.2413052e-07 -3.8241994e-07 -4.500163e-07 -382.54286 0 186074 -382.54286 -382.54286 -2.2232311e-09 -2.3417781e-09 -1.2953126e-09 -3.0326026e-09 -382.54286 0 Loop time of 0.906716 on 1 procs for 951 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.347145828 -382.542859651 -382.542859651 Force two-norm initial, final = 8.68696 7.2725e-12 Force max component initial, final = 8.02435 3.76408e-12 Final line search alpha, max atom move = 1 3.76408e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79082 | 0.79082 | 0.79082 | 0.0 | 87.22 Neigh | 0.027823 | 0.027823 | 0.027823 | 0.0 | 3.07 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 2.06 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.12 Other | | 0.06811 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 14928 ave 14928 max 14928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14928 Ave neighs/atom = 128.69 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186074 -382.1655 -382.1655 2508.9771 2137.3965 972.07012 4417.4648 -382.1655 0 186100 -382.25614 -382.25614 84.819363 142.45929 19.098007 92.900793 -382.25614 0 186200 -382.28567 -382.28567 -3.1402012 5.1294302 -5.5986296 -8.9514042 -382.28567 0 186300 -382.28648 -382.28648 3.5390634 2.3130847 1.8267231 6.4773824 -382.28648 0 186400 -382.28648 -382.28648 -0.5790083 0.21847403 0.86250093 -2.8179998 -382.28648 0 186500 -382.28648 -382.28648 -0.032563261 -0.1759047 0.056238195 0.021976726 -382.28648 0 186600 -382.28648 -382.28648 -0.0069069877 -0.038349598 0.0012900649 0.01633857 -382.28648 0 186700 -382.28648 -382.28648 -0.00036307541 -0.0011029515 0.00019863975 -0.00018491452 -382.28648 0 186800 -382.28648 -382.28648 -3.1790143e-07 6.9849013e-06 -1.4421961e-05 6.4833559e-06 -382.28648 0 186839 -382.28648 -382.28648 -3.0171221e-07 -2.0151546e-07 -3.1963087e-07 -3.8399029e-07 -382.28648 0 Loop time of 0.70609 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.165499222 -382.286481257 -382.286481257 Force two-norm initial, final = 6.32037 1.25033e-09 Force max component initial, final = 5.52894 4.81045e-10 Final line search alpha, max atom move = 1 4.81045e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63878 | 0.63878 | 0.63878 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 1.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.12 Other | | 0.0525 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14964 ave 14964 max 14964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14964 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186839 -381.84769 -381.84769 2337.9347 2607.377 805.53602 3600.8911 -381.84769 0 186900 -381.93612 -381.93612 274.06064 21.831654 432.52 367.83028 -381.93612 0 187000 -381.94575 -381.94575 3.8890616 8.5629982 2.940808 0.16337846 -381.94575 0 187100 -381.94583 -381.94583 0.39058563 0.86985228 -0.020974478 0.3228791 -381.94583 0 187200 -381.94583 -381.94583 -0.54240938 0.27228817 1.6842544 -3.5837707 -381.94583 0 187300 -381.94583 -381.94583 0.074088048 0.033015257 0.16714426 0.022104628 -381.94583 0 187400 -381.94583 -381.94583 0.18554929 0.49714158 0.20804969 -0.1485434 -381.94583 0 187500 -381.94583 -381.94583 0.1038756 0.078538881 0.02485456 0.20823336 -381.94583 0 187600 -381.94583 -381.94583 -3.6742725e-05 0.00041229506 -0.0016793618 0.0011568385 -381.94583 0 187651 -381.94583 -381.94583 -3.0012552e-05 -2.505316e-05 -4.1572525e-05 -2.3411972e-05 -381.94583 0 Loop time of 0.755847 on 1 procs for 812 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.847694348 -381.945828338 -381.945828338 Force two-norm initial, final = 5.74035 8.85668e-08 Force max component initial, final = 4.53499 5.26311e-08 Final line search alpha, max atom move = 1 5.26311e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68179 | 0.68179 | 0.68179 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 1.98 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.12 Other | | 0.05804 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187651 -381.22822 -381.22822 2330.2003 3202.7183 830.50272 2957.38 -381.22822 0 187700 -381.3815 -381.3815 -102.62651 -360.57744 27.688433 25.009465 -381.3815 0 187800 -381.3955 -381.3955 10.807586 9.3281497 35.005305 -11.910697 -381.3955 0 187900 -381.39572 -381.39572 4.2290162 4.3904997 4.1356036 4.1609455 -381.39572 0 188000 -381.39574 -381.39574 -5.5938439e-05 0.0007956519 -0.00053020458 -0.00043326263 -381.39574 0 188100 -381.39574 -381.39574 -5.9997513e-09 -5.0816348e-08 -4.0866946e-08 7.368404e-08 -381.39574 0 188186 -381.39574 -381.39574 -1.6309111e-09 -3.2513976e-09 -3.2601647e-10 -1.3153191e-09 -381.39574 0 Loop time of 0.483469 on 1 procs for 535 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.228216934 -381.395738654 -381.395738654 Force two-norm initial, final = 5.74033 6.12465e-12 Force max component initial, final = 4.05497 4.13472e-12 Final line search alpha, max atom move = 1 4.13472e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4365 | 0.4365 | 0.4365 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096214 | 0.0096214 | 0.0096214 | 0.0 | 1.99 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.13 Other | | 0.03662 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188186 -380.51038 -380.51038 2594.6743 3339.6207 1055.9832 3388.4191 -380.51038 0 188200 -380.6818 -380.6818 137.59713 335.64923 -493.94403 571.0862 -380.6818 0 188300 -380.72964 -380.72964 -208.03715 -189.75801 -292.70129 -141.65215 -380.72964 0 188400 -380.73206 -380.73206 -10.654271 -16.386453 16.180456 -31.756817 -380.73206 0 188500 -380.73209 -380.73209 0.7586264 0.67244436 0.69801913 0.90541573 -380.73209 0 188600 -380.73209 -380.73209 0.00048940512 -0.00075194147 0.0022278895 -7.7326557e-06 -380.73209 0 188700 -380.73209 -380.73209 3.5573382e-07 6.6126078e-07 5.3543247e-07 -1.294918e-07 -380.73209 0 188750 -380.73209 -380.73209 -3.4822741e-08 -4.964501e-08 -2.6959438e-08 -2.7863777e-08 -380.73209 0 Loop time of 0.518865 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.510378807 -380.732086955 -380.732086955 Force two-norm initial, final = 6.44995 9.21697e-11 Force max component initial, final = 4.31241 6.34657e-11 Final line search alpha, max atom move = 1 6.34657e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4605 | 0.4605 | 0.4605 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010039 | 0.010039 | 0.010039 | 0.0 | 1.93 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.11 Other | | 0.04763 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188750 -379.87915 -379.87915 2361.6016 2789.7301 853.03014 3442.0447 -379.87915 0 188800 -380.11127 -380.11127 263.98496 204.54705 300.14485 287.26297 -380.11127 0 188900 -380.12347 -380.12347 2.2327125 2.9556442 1.2947358 2.4477575 -380.12347 0 189000 -380.12349 -380.12349 -0.02119703 -0.0083072433 -0.022351165 -0.032932682 -380.12349 0 189100 -380.12349 -380.12349 4.1561612e-05 0.00015960524 5.2552851e-05 -8.7473259e-05 -380.12349 0 189200 -380.12349 -380.12349 -1.4653809e-09 -3.2596979e-09 -1.5430164e-09 4.0657168e-10 -380.12349 0 189221 -380.12349 -380.12349 3.1534367e-09 2.0791029e-09 1.3174935e-11 7.3680322e-09 -380.12349 0 Loop time of 0.418377 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.879150975 -380.123486922 -380.123486922 Force two-norm initial, final = 6.17775 1.03869e-11 Force max component initial, final = 4.40412 9.43819e-12 Final line search alpha, max atom move = 1 9.43819e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37712 | 0.37712 | 0.37712 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084794 | 0.0084794 | 0.0084794 | 0.0 | 2.03 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.12 Other | | 0.03218 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189221 -379.43479 -379.43479 2118.3338 2312.2242 548.67874 3494.0985 -379.43479 0 189300 -379.67425 -379.67425 -36.913493 -64.169502 24.630272 -71.20125 -379.67425 0 189400 -379.67925 -379.67925 23.418008 38.953528 30.702505 0.59799004 -379.67925 0 189500 -379.67931 -379.67931 -0.36006046 -0.57561041 -0.42440674 -0.080164222 -379.67931 0 189600 -379.67931 -379.67931 -0.01214685 -0.0027126225 0.01379581 -0.047523736 -379.67931 0 189700 -379.67931 -379.67931 -0.0023926963 -0.0038020717 -0.0015317404 -0.0018442769 -379.67931 0 189728 -379.67931 -379.67931 -8.2914601e-05 -0.00056588141 -8.0276871e-05 0.00039741448 -379.67931 0 Loop time of 0.449715 on 1 procs for 507 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.43479073 -379.679307075 -379.679307075 Force two-norm initial, final = 5.91326 9.0316e-07 Force max component initial, final = 4.49205 7.29867e-07 Final line search alpha, max atom move = 1 7.29867e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40554 | 0.40554 | 0.40554 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089874 | 0.0089874 | 0.0089874 | 0.0 | 2.00 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.12 Other | | 0.03456 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189728 -379.24564 -379.24564 572.7527 217.87565 93.452082 1406.9304 -379.24564 0 189800 -379.42473 -379.42473 -135.14584 -385.38092 35.481745 -55.538348 -379.42473 0 189900 -379.42639 -379.42639 10.6258 -8.0015827 -1.9527318 41.831713 -379.42639 0 190000 -379.42648 -379.42648 7.060489 19.855428 3.4017825 -2.0757431 -379.42648 0 190100 -379.42649 -379.42649 0.35146565 1.6987755 -0.51331397 -0.13106455 -379.42649 0 190200 -379.42649 -379.42649 -0.24985336 0.26715363 -0.27389717 -0.74281652 -379.42649 0 190300 -379.42649 -379.42649 -0.082722617 -0.14725057 -0.097867671 -0.0030496077 -379.42649 0 190400 -379.42649 -379.42649 -0.011388303 -0.015146312 -0.012772624 -0.0062459718 -379.42649 0 190500 -379.42649 -379.42649 -5.4606305e-06 -9.7033961e-06 -7.710878e-06 1.0323825e-06 -379.42649 0 190529 -379.42649 -379.42649 -1.3841928e-08 7.188854e-08 1.2727746e-06 -1.386189e-06 -379.42649 0 Loop time of 0.723068 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.245643079 -379.426487025 -379.426487025 Force two-norm initial, final = 2.72613 1.28964e-08 Force max component initial, final = 1.81599 4.17919e-09 Final line search alpha, max atom move = 1 4.17919e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65415 | 0.65415 | 0.65415 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014368 | 0.014368 | 0.014368 | 0.0 | 1.99 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.12 Other | | 0.05356 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190529 -379.20235 -379.20235 -85.349518 -552.37181 -183.1648 479.48805 -379.20235 0 190600 -379.41685 -379.41685 -433.67088 264.67365 -1131.3022 -434.38412 -379.41685 0 190700 -379.42275 -379.42275 7.0975519 17.548044 9.6495473 -5.9049352 -379.42275 0 190800 -379.42298 -379.42298 1.3878676 1.3677317 1.4277045 1.3681665 -379.42298 0 190900 -379.42298 -379.42298 -0.065021445 -0.069607098 -0.053026379 -0.072430859 -379.42298 0 191000 -379.42298 -379.42298 1.5503367e-06 -9.7324999e-07 2.7644215e-06 2.8598387e-06 -379.42298 0 191100 -379.42298 -379.42298 -4.5922631e-10 1.0802563e-09 -1.079015e-08 8.3322151e-09 -379.42298 0 191130 -379.42298 -379.42298 -2.2100901e-11 -6.7172423e-10 -3.8103385e-10 9.8645538e-10 -379.42298 0 Loop time of 0.541053 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.202349067 -379.422983786 -379.422983786 Force two-norm initial, final = 2.21321 4.28384e-12 Force max component initial, final = 0.786027 1.27303e-12 Final line search alpha, max atom move = 1 1.27303e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48773 | 0.48773 | 0.48773 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 2.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.12 Other | | 0.04169 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191130 -379.44356 -379.44356 -799.46699 -1088.8804 -520.51697 -789.00358 -379.44356 0 191200 -379.59458 -379.59458 -12.514422 -17.518854 -5.0541459 -14.970265 -379.59458 0 191300 -379.59521 -379.59521 -3.438096 0.15241434 -5.3526176 -5.1140849 -379.59521 0 191400 -379.59524 -379.59524 -0.21552704 -0.024115953 -0.42376575 -0.19869942 -379.59524 0 191500 -379.59524 -379.59524 -0.0048162371 -0.009460454 -0.0025742603 -0.0024139971 -379.59524 0 191600 -379.59524 -379.59524 -8.6502652e-08 -2.5534719e-07 -1.0507892e-07 1.0091815e-07 -379.59524 0 191651 -379.59524 -379.59524 3.7631639e-09 -6.2793036e-09 -4.3615576e-09 2.1930353e-08 -379.59524 0 Loop time of 0.471028 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.443560003 -379.595237205 -379.595237205 Force two-norm initial, final = 2.50987 3.1161e-11 Force max component initial, final = 1.40736 2.83306e-11 Final line search alpha, max atom move = 1 2.83306e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42651 | 0.42651 | 0.42651 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094776 | 0.0094776 | 0.0094776 | 0.0 | 2.01 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.11 Other | | 0.03442 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191651 -379.76303 -379.76303 -1474.3231 -2258.2274 -607.31787 -1557.424 -379.76303 0 191700 -379.94016 -379.94016 31.342029 221.3602 -21.597262 -105.73685 -379.94016 0 191800 -379.94209 -379.94209 -10.931484 -5.8179259 -20.153742 -6.8227846 -379.94209 0 191900 -379.94214 -379.94214 0.31675528 0.46678579 -0.54777171 1.0312518 -379.94214 0 192000 -379.94214 -379.94214 0.070169066 -0.10057166 0.39856403 -0.087485176 -379.94214 0 192100 -379.94214 -379.94214 0.00056907693 -8.6503289e-05 0.0016744829 0.00011925121 -379.94214 0 192200 -379.94214 -379.94214 1.079988e-06 -1.8776996e-06 -1.4950574e-06 6.612721e-06 -379.94214 0 192201 -379.94214 -379.94214 0.00011577516 0.00017625335 0.00013090822 4.0163904e-05 -379.94214 0 Loop time of 0.499035 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.763031361 -379.942137817 -379.942137817 Force two-norm initial, final = 3.95711 2.88372e-07 Force max component initial, final = 2.91287 2.26872e-07 Final line search alpha, max atom move = 1 2.26872e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44685 | 0.44685 | 0.44685 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009804 | 0.009804 | 0.009804 | 0.0 | 1.96 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.12 Other | | 0.04166 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192201 -380.20362 -380.20362 -1455.1824 -1870.8082 -663.92991 -1830.809 -380.20362 0 192300 -380.39338 -380.39338 1.2292002 14.516255 -32.551495 21.72284 -380.39338 0 192400 -380.39707 -380.39707 -1.7318223 -1.0973614 -1.8798371 -2.2182685 -380.39707 0 192500 -380.39708 -380.39708 0.088712741 -0.023627386 0.32097052 -0.03120491 -380.39708 0 192600 -380.39708 -380.39708 -1.4336733e-06 -3.5403897e-05 -1.6553201e-05 4.7656078e-05 -380.39708 0 192700 -380.39708 -380.39708 1.1099382e-06 1.467123e-07 1.5309003e-06 1.6522021e-06 -380.39708 0 192800 -380.39708 -380.39708 4.5173744e-09 1.9165577e-09 6.7911045e-09 4.8444609e-09 -380.39708 0 192828 -380.39708 -380.39708 1.9544268e-09 4.405436e-09 -1.528202e-09 2.9860464e-09 -380.39708 0 Loop time of 0.560747 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.203624893 -380.397080172 -380.397080172 Force two-norm initial, final = 3.71312 7.62899e-12 Force max component initial, final = 2.40554 5.6394e-12 Final line search alpha, max atom move = 1 5.6394e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50828 | 0.50828 | 0.50828 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 1.94 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.12 Other | | 0.04083 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192828 -380.74876 -380.74876 -1426.8141 -1946.9626 -647.17917 -1686.3005 -380.74876 0 192900 -380.94811 -380.94811 -49.349812 -60.595465 5.7007737 -93.154744 -380.94811 0 193000 -380.96755 -380.96755 -113.77534 -164.3432 -34.656492 -142.32634 -380.96755 0 193100 -380.96836 -380.96836 -8.6992485 -18.44948 -3.5588861 -4.0893792 -380.96836 0 193200 -380.9684 -380.9684 0.14580307 0.088117874 0.55569442 -0.20640309 -380.9684 0 193300 -380.96841 -380.96841 0.49408952 1.0819201 1.2207823 -0.82043388 -380.96841 0 193400 -380.96841 -380.96841 0.0087524389 0.0083299174 0.017370368 0.00055703111 -380.96841 0 193497 -380.96841 -380.96841 -9.0541037e-06 3.4403137e-05 -0.00010919884 4.7633394e-05 -380.96841 0 Loop time of 0.620911 on 1 procs for 669 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.748759181 -380.968406614 -380.968406614 Force two-norm initial, final = 3.5921 2.63763e-07 Force max component initial, final = 2.49083 1.38801e-07 Final line search alpha, max atom move = 1 1.38801e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53792 | 0.53792 | 0.53792 | 0.0 | 86.63 Neigh | 0.024499 | 0.024499 | 0.024499 | 0.0 | 3.95 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 2.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.12 Other | | 0.0447 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193497 -381.40083 -381.40083 -2008.6265 -2814.2957 -1026.0873 -2185.4966 -381.40083 0 193500 -381.41327 -381.41327 1997.2477 4026.2646 573.05571 1392.4226 -381.41327 0 193600 -381.62108 -381.62108 -361.14625 -695.2903 -57.744365 -330.40409 -381.62108 0 193700 -384.42122 -384.42122 -338.34579 338.51873 -882.66777 -470.88833 -384.42122 0 193800 -384.47967 -384.47967 9.4668314 19.270869 5.3428648 3.786761 -384.47967 0 193900 -384.4799 -384.4799 -1.3648789 -4.6568983 2.1693075 -1.607046 -384.4799 0 194000 -384.4799 -384.4799 -0.65635833 -1.9772723 0.11125066 -0.10305339 -384.4799 0 194100 -384.4799 -384.4799 -0.2395382 -0.78330232 -0.11840895 0.18309668 -384.4799 0 194200 -384.4799 -384.4799 -0.03774019 0.04673877 -0.028683537 -0.1312758 -384.4799 0 194274 -384.4799 -384.4799 -2.8653877e-05 -0.00028112894 -0.00016232944 0.00035749675 -384.4799 0 Loop time of 0.737287 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.400827911 -384.479898873 -384.479898873 Force two-norm initial, final = 4.79995 2.20644e-06 Force max component initial, final = 3.57511 4.95545e-07 Final line search alpha, max atom move = 1 4.95545e-07 Iterations, force evaluations = 777 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64616 | 0.64616 | 0.64616 | 0.0 | 87.64 Neigh | 0.020317 | 0.020317 | 0.020317 | 0.0 | 2.76 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 2.04 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.12 Other | | 0.05469 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15212 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15212 Ave neighs/atom = 131.138 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194274 -384.74323 -384.74323 -1980.5191 -2701.6762 -1487.006 -1752.8751 -384.74323 0 194300 -384.86581 -384.86581 -206.69997 -415.31151 125.00687 -329.79528 -384.86581 0 194400 -384.87688 -384.87688 -25.519551 -35.833288 -12.706905 -28.018461 -384.87688 0 194500 -384.8769 -384.8769 -0.23369619 -0.24674613 -0.2741504 -0.18019204 -384.8769 0 194600 -384.8769 -384.8769 -0.24322573 -0.33543929 -0.23330848 -0.16092943 -384.8769 0 194700 -384.8769 -384.8769 0.0003005331 0.0011492105 0.00034700211 -0.00059461331 -384.8769 0 194747 -384.8769 -384.8769 1.5797439e-06 1.3016962e-06 3.0529542e-06 3.8458115e-07 -384.8769 0 Loop time of 0.428319 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.743231972 -384.876899205 -384.876899205 Force two-norm initial, final = 4.4888 8.17289e-09 Force max component initial, final = 3.33981 3.76193e-09 Final line search alpha, max atom move = 1 3.76193e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38688 | 0.38688 | 0.38688 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082624 | 0.0082624 | 0.0082624 | 0.0 | 1.93 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.12 Other | | 0.03255 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194747 -385.04725 -385.04725 -1455.7581 -1946.5238 -1003.041 -1417.7093 -385.04725 0 194800 -385.10007 -385.10007 39.303482 40.328491 -33.788668 111.37062 -385.10007 0 194900 -385.10095 -385.10095 0.083082121 4.273792 -2.0139026 -2.0106431 -385.10095 0 195000 -385.10107 -385.10107 -0.0051802148 0.36836508 0.11728031 -0.50118603 -385.10107 0 195100 -385.10107 -385.10107 -2.6757814e-05 0.00063947815 -0.00097829159 0.00025854 -385.10107 0 195200 -385.10107 -385.10107 5.4266338e-09 -3.6254558e-09 1.8164514e-08 1.7408436e-09 -385.10107 0 195248 -385.10107 -385.10107 2.534479e-09 5.7092537e-09 2.9762737e-10 1.5965559e-09 -385.10107 0 Loop time of 0.458562 on 1 procs for 501 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.047246905 -385.101066379 -385.101066379 Force two-norm initial, final = 3.29407 1.37796e-11 Force max component initial, final = 2.39789 7.03061e-12 Final line search alpha, max atom move = 1 7.03061e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41615 | 0.41615 | 0.41615 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008765 | 0.008765 | 0.008765 | 0.0 | 1.91 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.12 Other | | 0.03302 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 15152 ave 15152 max 15152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15152 Ave neighs/atom = 130.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195248 -385.18172 -385.18172 -1216.5918 -1465.84 -648.44991 -1535.4855 -385.18172 0 195300 -385.22925 -385.22925 -96.56379 -148.01799 -82.619038 -59.054348 -385.22925 0 195400 -385.22977 -385.22977 -2.8343273 -1.4340457 -1.606891 -5.4620451 -385.22977 0 195500 -385.22977 -385.22977 -0.42530579 -0.32781755 -0.66397517 -0.28412465 -385.22977 0 195600 -385.22977 -385.22977 -0.0013215756 -3.9072469e-05 -0.0016817834 -0.0022438708 -385.22977 0 195700 -385.22977 -385.22977 1.0046857e-08 6.7206231e-08 -2.0944357e-08 -1.6121305e-08 -385.22977 0 195800 -385.22977 -385.22977 4.7830367e-09 2.8812605e-09 8.7822626e-09 2.6855872e-09 -385.22977 0 195819 -385.22977 -385.22977 7.3290946e-10 -6.7648883e-09 -4.5587345e-11 9.009204e-09 -385.22977 0 Loop time of 0.515216 on 1 procs for 571 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.181723858 -385.229772732 -385.229772732 Force two-norm initial, final = 2.81505 1.46595e-11 Force max component initial, final = 1.88801 1.10677e-11 Final line search alpha, max atom move = 1 1.10677e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46733 | 0.46733 | 0.46733 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099957 | 0.0099957 | 0.0099957 | 0.0 | 1.94 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.12 Other | | 0.03718 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195819 -385.31123 -385.31123 -856.27266 -643.61527 -476.86101 -1448.3417 -385.31123 0 195900 -385.36482 -385.36482 29.968155 53.127885 16.838354 19.938227 -385.36482 0 196000 -385.36485 -385.36485 -0.43823572 -1.104493 -0.56111678 0.35090262 -385.36485 0 196100 -385.36485 -385.36485 -0.0027534579 -0.0029951183 -0.020380616 0.015115361 -385.36485 0 196116 -385.36485 -385.36485 0.0042000872 0.0034688152 0.005491542 0.0036399045 -385.36485 0 Loop time of 0.264481 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.311226924 -385.364845049 -385.364845049 Force two-norm initial, final = 2.14552 9.6504e-06 Force max component initial, final = 1.77708 6.71931e-06 Final line search alpha, max atom move = 1 6.71931e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23999 | 0.23999 | 0.23999 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051627 | 0.0051627 | 0.0051627 | 0.0 | 1.95 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.14 Other | | 0.01891 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196116 -385.49251 -385.49251 -669.55368 -13.861861 -228.9681 -1765.8311 -385.49251 0 196200 -385.58797 -385.58797 -112.58941 -3.9893767 -325.76901 -8.0098578 -385.58797 0 196300 -385.58984 -385.58984 -6.6664874 -10.077153 5.1757446 -15.098054 -385.58984 0 196400 -385.58985 -385.58985 2.0834476 0.65691135 2.6312769 2.9621547 -385.58985 0 196500 -385.58985 -385.58985 0.06395272 0.073474489 0.05044004 0.067943631 -385.58985 0 196600 -385.58985 -385.58985 -0.0023373467 -0.0039939079 -0.00066843208 -0.0023497 -385.58985 0 196700 -385.58985 -385.58985 -1.8683089e-06 -2.1064991e-06 -1.8158186e-06 -1.6826091e-06 -385.58985 0 196728 -385.58985 -385.58985 -1.4786945e-07 1.6193201e-08 -1.7366924e-07 -2.8613232e-07 -385.58985 0 Loop time of 0.567558 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.492506767 -385.589853587 -385.589853587 Force two-norm initial, final = 2.30454 6.27659e-10 Force max component initial, final = 2.16119 3.5093e-10 Final line search alpha, max atom move = 1 3.5093e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51027 | 0.51027 | 0.51027 | 0.0 | 89.91 Neigh | 0.0039861 | 0.0039861 | 0.0039861 | 0.0 | 0.70 Comm | 0.011579 | 0.011579 | 0.011579 | 0.0 | 2.04 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.04093 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15276 Ave neighs/atom = 131.69 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196728 -385.84185 -385.84185 -1016.3787 387.92618 -433.7861 -3003.2763 -385.84185 0 196800 -386.05611 -386.05611 -2.3073688 -24.332157 31.311268 -13.901217 -386.05611 0 196900 -386.05821 -386.05821 8.2948245 8.0546542 10.154101 6.6757182 -386.05821 0 197000 -386.05825 -386.05825 1.2826956 5.4868924 -2.4996544 0.86084886 -386.05825 0 197100 -386.05825 -386.05825 3.7783434e-05 -0.00041681489 0.00061936984 -8.920465e-05 -386.05825 0 197200 -386.05825 -386.05825 8.635768e-09 -1.7538615e-08 -1.572684e-08 5.917276e-08 -386.05825 0 197204 -386.05825 -386.05825 1.4401944e-08 1.8500702e-08 1.1885224e-08 1.2819907e-08 -386.05825 0 Loop time of 0.463725 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.841846207 -386.058248654 -386.058248654 Force two-norm initial, final = 3.84727 3.85255e-11 Force max component initial, final = 3.65786 2.2314e-11 Final line search alpha, max atom move = 1 2.2314e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40611 | 0.40611 | 0.40611 | 0.0 | 87.58 Neigh | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.38 Comm | 0.009176 | 0.009176 | 0.009176 | 0.0 | 1.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.11 Other | | 0.03213 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197204 -386.16495 -386.16495 -139.12087 2627.986 -19.188693 -3026.1599 -386.16495 0 197300 -386.81421 -386.81421 -41.263578 -49.778479 -36.665149 -37.347107 -386.81421 0 197400 -386.8202 -386.8202 9.4399353 36.023602 -11.680338 3.9765418 -386.8202 0 197500 -386.82026 -386.82026 -0.092232523 0.58416823 0.12322575 -0.98409156 -386.82026 0 197600 -386.82026 -386.82026 -6.7428131e-05 -5.8254996e-05 -6.8573672e-05 -7.5455724e-05 -386.82026 0 197700 -386.82026 -386.82026 -3.7041606e-09 4.6471088e-09 -1.2092918e-08 -3.6666726e-09 -386.82026 0 197734 -386.82026 -386.82026 3.2321114e-09 -3.065597e-09 1.4606332e-09 1.1301298e-08 -386.82026 0 Loop time of 0.507331 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.164947696 -386.820261654 -386.820261654 Force two-norm initial, final = 4.97476 1.50534e-11 Force max component initial, final = 3.66182 1.38038e-11 Final line search alpha, max atom move = 1 1.38038e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46047 | 0.46047 | 0.46047 | 0.0 | 90.76 Neigh | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.25 Comm | 0.0093491 | 0.0093491 | 0.0093491 | 0.0 | 1.84 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.11 Other | | 0.0356 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197734 -386.69527 -386.69527 625.82478 2213.4675 550.72667 -886.71983 -386.69527 0 197800 -387.07302 -387.07302 35.634732 -3.2662742 62.482192 47.688278 -387.07302 0 197900 -387.07358 -387.07358 0.013777278 0.0089606049 0.019049369 0.013321859 -387.07358 0 197982 -387.07358 -387.07358 -2.031682e-05 -1.0460626e-06 8.3065106e-07 -6.073505e-05 -387.07358 0 Loop time of 0.240651 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.695273622 -387.073582741 -387.073582741 Force two-norm initial, final = 3.37762 7.30629e-08 Force max component initial, final = 2.64847 7.28216e-08 Final line search alpha, max atom move = 1 7.28216e-08 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21876 | 0.21876 | 0.21876 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045269 | 0.0045269 | 0.0045269 | 0.0 | 1.88 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.12 Other | | 0.01704 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 135.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197982 -385.25218 -385.25218 3782.2115 5279.6138 945.61599 5121.4046 -385.25218 0 198000 -385.73741 -385.73741 52.224334 -38.155572 -1080.3347 1275.1633 -385.73741 0 198100 -385.7659 -385.7659 16.081092 45.606209 0.053545475 2.5835203 -385.7659 0 198200 -385.76592 -385.76592 -0.075642281 -0.079595131 0.083833827 -0.23116554 -385.76592 0 198300 -385.76592 -385.76592 0.010360087 0.010745205 0.00029839874 0.020036659 -385.76592 0 198400 -385.76592 -385.76592 -3.201554e-09 -2.0962123e-08 4.0499843e-08 -2.9142383e-08 -385.76592 0 198437 -385.76592 -385.76592 1.505277e-10 2.7782434e-10 4.8991554e-09 -4.7253966e-09 -385.76592 0 Loop time of 0.417318 on 1 procs for 455 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.252179019 -385.765923945 -385.765923945 Force two-norm initial, final = 9.11955 1.04893e-11 Force max component initial, final = 6.30794 5.88501e-12 Final line search alpha, max atom move = 1 5.88501e-12 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38002 | 0.38002 | 0.38002 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076222 | 0.0076222 | 0.0076222 | 0.0 | 1.83 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.11 Other | | 0.02913 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15804 ave 15804 max 15804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15804 Ave neighs/atom = 136.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198437 -382.88236 -382.88236 6648.7257 6908.2429 2116.3387 10921.596 -382.88236 0 198500 -383.92879 -383.92879 -141.29258 283.46527 -282.39515 -424.94785 -383.92879 0 198600 -383.94 -383.94 -16.468514 -4.5649291 -3.0494909 -41.791123 -383.94 0 198700 -383.94038 -383.94038 17.561602 11.756779 19.31627 21.611757 -383.94038 0 198800 -383.94039 -383.94039 0.11931816 0.30219218 -0.12837139 0.18413369 -383.94039 0 198900 -383.94039 -383.94039 0.00015944104 4.5785493e-05 0.00045900726 -2.6469643e-05 -383.94039 0 199000 -383.94039 -383.94039 2.8236289e-07 4.2822833e-06 -5.1656345e-06 1.7304399e-06 -383.94039 0 199080 -383.94039 -383.94039 6.7580712e-08 -1.3511865e-07 3.4506231e-07 -7.2015305e-09 -383.94039 0 Loop time of 0.608196 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.882355619 -383.940385939 -383.940385939 Force two-norm initial, final = 16.0212 6.48574e-10 Force max component initial, final = 13.1031 4.19333e-10 Final line search alpha, max atom move = 1 4.19333e-10 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54778 | 0.54778 | 0.54778 | 0.0 | 90.07 Neigh | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 1.86 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.12 Other | | 0.04788 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199080 -381.8422 -381.8422 5031.9801 3037.2709 1216.0083 10842.661 -381.8422 0 199100 -382.56363 -382.56363 -247.18921 -797.65191 500.21428 -444.12999 -382.56363 0 199200 -382.75439 -382.75439 227.45383 81.60162 198.44546 402.3144 -382.75439 0 199300 -382.92916 -382.92916 26.188241 43.00898 -305.12053 340.67627 -382.92916 0 199400 -382.93305 -382.93305 5.0616223 7.5806881 4.9011318 2.7030469 -382.93305 0 199500 -382.93312 -382.93312 -0.10407934 -0.077173728 -0.60743556 0.37237126 -382.93312 0 199600 -382.93312 -382.93312 0.0091051216 -0.010675038 0.021779738 0.016210665 -382.93312 0 199641 -382.93312 -382.93312 0.0089661641 0.0078629448 -0.0087859143 0.027821462 -382.93312 0 Loop time of 0.535198 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.842197547 -382.933119677 -382.933119677 Force two-norm initial, final = 14.0578 3.75113e-05 Force max component initial, final = 13.1555 3.35483e-05 Final line search alpha, max atom move = 1 3.35483e-05 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47386 | 0.47386 | 0.47386 | 0.0 | 88.54 Neigh | 0.011859 | 0.011859 | 0.011859 | 0.0 | 2.22 Comm | 0.010529 | 0.010529 | 0.010529 | 0.0 | 1.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.13 Other | | 0.03818 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15132 ave 15132 max 15132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15132 Ave neighs/atom = 130.448 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199641 -381.93521 -381.93521 3717.7607 1896.3759 636.84774 8620.0585 -381.93521 0 199700 -382.247 -382.247 2.6898591 12.270039 -45.419479 41.219018 -382.247 0 199800 -382.25034 -382.25034 -58.19077 -124.27427 -47.917329 -2.380708 -382.25034 0 199900 -382.25073 -382.25073 -18.014718 -16.338281 -15.32111 -22.384762 -382.25073 0 200000 -382.25075 -382.25075 1.8915966 2.9495585 1.469545 1.2556863 -382.25075 0 200100 -382.25075 -382.25075 -0.006685509 -0.023063064 0.0042520988 -0.0012455615 -382.25075 0 200200 -382.25075 -382.25075 0.00092009495 -0.00026343117 0.0053022058 -0.0022784898 -382.25075 0 200300 -382.25075 -382.25075 0.0017152475 0.0015663842 0.0013561657 0.0022231926 -382.25075 0 200400 -382.25075 -382.25075 -1.1051829e-06 -3.880508e-06 -4.783819e-07 1.0433411e-06 -382.25075 0 200406 -382.25075 -382.25075 -1.3923077e-07 3.573128e-06 8.9664473e-08 -4.0804848e-06 -382.25075 0 Loop time of 0.745118 on 1 procs for 765 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.935210636 -382.250752593 -382.250752593 Force two-norm initial, final = 11.082 6.73989e-09 Force max component initial, final = 10.6402 5.02306e-09 Final line search alpha, max atom move = 1 5.02306e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65019 | 0.65019 | 0.65019 | 0.0 | 87.26 Neigh | 0.025208 | 0.025208 | 0.025208 | 0.0 | 3.38 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 2.09 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.11 Other | | 0.05318 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200406 -381.72007 -381.72007 3401.008 1661.2499 1259.5508 7282.2232 -381.72007 0 200500 -381.93976 -381.93976 184.1657 113.90365 199.7194 238.87405 -381.93976 0 200600 -381.9522 -381.9522 -91.352963 -255.57846 65.582131 -84.062564 -381.9522 0 200700 -381.95323 -381.95323 12.955782 -1.0046021 6.853366 33.018581 -381.95323 0 200800 -381.95328 -381.95328 -0.59690233 -5.8024957 3.3595675 0.65222123 -381.95328 0 200900 -381.95328 -381.95328 -0.071656471 -0.047491501 -0.069853405 -0.097624507 -381.95328 0 201000 -381.95328 -381.95328 -3.9521047e-06 0.0008914652 -0.00042833114 -0.00047499038 -381.95328 0 201100 -381.95328 -381.95328 1.7562632e-07 1.0762822e-07 1.3874744e-08 4.0537601e-07 -381.95328 0 201197 -381.95328 -381.95328 2.0808854e-09 1.8212899e-09 -2.1122229e-09 6.5335891e-09 -381.95328 0 Loop time of 0.760849 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.720068764 -381.953278636 -381.953278636 Force two-norm initial, final = 9.53159 1.28288e-11 Force max component initial, final = 9.05832 8.1234e-12 Final line search alpha, max atom move = 1 8.1234e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65157 | 0.65157 | 0.65157 | 0.0 | 85.64 Neigh | 0.037908 | 0.037908 | 0.037908 | 0.0 | 4.98 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 2.20 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.11 Other | | 0.05367 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 89 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201197 -381.72608 -381.72608 2244.9514 1253.8246 765.22076 4715.8089 -381.72608 0 201200 -381.73906 -381.73906 930.75206 1368.8753 315.19207 1108.1888 -381.73906 0 201300 -381.83084 -381.83084 -55.261535 -73.094307 -62.792223 -29.898076 -381.83084 0 201400 -381.83224 -381.83224 3.8122315 -33.803325 27.284512 17.955507 -381.83224 0 201500 -381.83227 -381.83227 -2.5707709 -4.8467443 0.35431084 -3.2198792 -381.83227 0 201600 -381.83227 -381.83227 1.191694 0.87523735 1.4313172 1.2685274 -381.83227 0 201700 -381.83227 -381.83227 -0.016081318 -0.065773018 0.065827246 -0.048298182 -381.83227 0 201800 -381.83227 -381.83227 -0.0027733825 -0.029369989 0.033763806 -0.012713965 -381.83227 0 201900 -381.83227 -381.83227 -0.00053180323 -0.00034529095 -0.00033390339 -0.00091621535 -381.83227 0 201904 -381.83227 -381.83227 0.00092747167 0.00095935175 0.00089529126 0.000927772 -381.83227 0 Loop time of 0.650672 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.726081497 -381.832267027 -381.832267027 Force two-norm initial, final = 6.27746 2.15367e-06 Force max component initial, final = 5.92267 1.21111e-06 Final line search alpha, max atom move = 1 1.21111e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58838 | 0.58838 | 0.58838 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012811 | 0.012811 | 0.012811 | 0.0 | 1.97 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.12 Other | | 0.04854 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201904 -381.62852 -381.62852 2146.4224 2367.0838 799.91845 3272.2651 -381.62852 0 202000 -381.69442 -381.69442 -104.28038 -147.34503 -86.727388 -78.768708 -381.69442 0 202100 -381.69504 -381.69504 -6.4790066 -20.735276 -8.1224817 9.4207381 -381.69504 0 202200 -381.69505 -381.69505 0.13405601 0.26336474 -0.15919144 0.29799472 -381.69505 0 202300 -381.69505 -381.69505 -0.00087622448 -0.0083906678 0.001554615 0.0042073794 -381.69505 0 202400 -381.69505 -381.69505 -5.3031144e-06 -5.1465847e-07 4.1175624e-05 -5.6570308e-05 -381.69505 0 202500 -381.69505 -381.69505 -7.8177412e-07 -1.115577e-06 -9.1958232e-07 -3.1016301e-07 -381.69505 0 202600 -381.69505 -381.69505 6.5385157e-09 7.2644311e-09 3.6824662e-09 8.6686499e-09 -381.69505 0 202616 -381.69505 -381.69505 3.6729285e-10 3.4373358e-09 -3.5561399e-11 -2.2998959e-09 -381.69505 0 Loop time of 0.654267 on 1 procs for 712 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.628521953 -381.695050613 -381.695050613 Force two-norm initial, final = 5.24663 7.17008e-12 Force max component initial, final = 4.1328 4.35676e-12 Final line search alpha, max atom move = 1 4.35676e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59069 | 0.59069 | 0.59069 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013062 | 0.013062 | 0.013062 | 0.0 | 2.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.13 Other | | 0.04956 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202616 -381.33448 -381.33448 1914.6457 2550.1406 866.63024 2327.1662 -381.33448 0 202700 -381.40974 -381.40974 231.03114 328.12311 191.9656 173.00471 -381.40974 0 202800 -381.41071 -381.41071 -7.959661 -30.120735 -1.3085778 7.5503303 -381.41071 0 202900 -381.41073 -381.41073 -3.5841764 -5.9613288 -2.9161079 -1.8750926 -381.41073 0 203000 -381.41074 -381.41074 8.6106782e-05 -0.00040834036 0.0013750506 -0.0007083899 -381.41074 0 203100 -381.41074 -381.41074 9.5603323e-09 3.8523275e-08 -1.2394232e-08 2.551954e-09 -381.41074 0 203200 -381.41074 -381.41074 -1.3093352e-09 -1.9264469e-09 -5.43436e-10 -1.4581225e-09 -381.41074 0 203205 -381.41074 -381.41074 1.0583986e-09 1.0825917e-09 1.0777124e-09 1.0148916e-09 -381.41074 0 Loop time of 0.53362 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.334475443 -381.410735131 -381.410735131 Force two-norm initial, final = 4.56747 2.78338e-12 Force max component initial, final = 3.23685 1.37763e-12 Final line search alpha, max atom move = 1 1.37763e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47973 | 0.47973 | 0.47973 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010739 | 0.010739 | 0.010739 | 0.0 | 2.01 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.12 Other | | 0.04241 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203205 -380.80166 -380.80166 1969.2987 2654.3698 990.54 2262.9864 -380.80166 0 203300 -380.93067 -380.93067 51.135979 75.106735 87.634863 -9.3336613 -380.93067 0 203400 -380.93166 -380.93166 -12.264978 -26.653623 -12.960791 2.8194819 -380.93166 0 203500 -380.93167 -380.93167 0.57745224 0.60716977 1.0953233 0.029863603 -380.93167 0 203579 -380.93167 -380.93167 -0.011548069 -0.026123456 0.024327459 -0.032848211 -380.93167 0 Loop time of 0.347843 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.801660141 -380.931672208 -380.931672208 Force two-norm initial, final = 4.76712 8.5317e-05 Force max component initial, final = 3.38223 4.19119e-05 Final line search alpha, max atom move = 1 4.19119e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31454 | 0.31454 | 0.31454 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074875 | 0.0074875 | 0.0074875 | 0.0 | 2.15 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.13 Other | | 0.02529 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203579 -380.21105 -380.21105 2296.7165 3084.1765 1353.1848 2452.7881 -380.21105 0 203600 -380.39613 -380.39613 243.06129 510.53353 62.594999 156.05533 -380.39613 0 203700 -380.42094 -380.42094 -65.429145 -73.152084 23.980431 -147.11578 -380.42094 0 203800 -380.42168 -380.42168 0.48061991 0.8494246 -1.3498429 1.942278 -380.42168 0 203900 -380.4217 -380.4217 0.46639883 0.50198102 0.49585619 0.40135926 -380.4217 0 204000 -380.4217 -380.4217 1.3167342e-05 1.1043574e-05 3.4643392e-05 -6.1849402e-06 -380.4217 0 204048 -380.4217 -380.4217 -5.9444936e-07 1.9249526e-07 -2.3541615e-06 3.7831815e-07 -380.4217 0 Loop time of 0.426371 on 1 procs for 469 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.211054176 -380.421699241 -380.421699241 Force two-norm initial, final = 5.63537 4.10933e-09 Force max component initial, final = 3.94718 3.02476e-09 Final line search alpha, max atom move = 1 3.02476e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38322 | 0.38322 | 0.38322 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010729 | 0.010729 | 0.010729 | 0.0 | 2.52 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.03181 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204048 -379.74649 -379.74649 1702.8738 1809.4566 1017.1489 2282.016 -379.74649 0 204100 -379.93547 -379.93547 -61.666655 98.36322 -166.48145 -116.88174 -379.93547 0 204200 -379.94461 -379.94461 7.4104489 30.586355 -35.970874 27.615866 -379.94461 0 204300 -379.94468 -379.94468 -0.35534046 -0.28596782 -0.45516109 -0.32489247 -379.94468 0 204400 -379.94468 -379.94468 -0.059295948 -0.016097506 -0.07558216 -0.086208177 -379.94468 0 204465 -379.94468 -379.94468 -4.1901396e-05 9.0011489e-05 -6.6859726e-05 -0.00014885595 -379.94468 0 Loop time of 0.381506 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.746493716 -379.944684288 -379.944684288 Force two-norm initial, final = 4.44886 9.32226e-07 Force max component initial, final = 2.93301 1.91488e-07 Final line search alpha, max atom move = 1 1.91488e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34392 | 0.34392 | 0.34392 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076282 | 0.0076282 | 0.0076282 | 0.0 | 2.00 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.11 Other | | 0.02945 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204465 -379.4347 -379.4347 1445.1875 1321.7613 822.58209 2191.2191 -379.4347 0 204500 -379.62098 -379.62098 -148.17619 -154.03135 -197.09914 -93.398098 -379.62098 0 204600 -379.63757 -379.63757 -7.5952976 -23.461698 1.6332849 -0.95748016 -379.63757 0 204700 -379.63764 -379.63764 -3.0591983 -5.8212076 0.17600051 -3.5323878 -379.63764 0 204800 -379.63765 -379.63765 -0.23347274 -0.2157301 -0.24793707 -0.23675106 -379.63765 0 204900 -379.63765 -379.63765 0.0062726996 0.0042202233 0.013335353 0.0012625226 -379.63765 0 205000 -379.63765 -379.63765 0.00039899959 0.00066146818 -0.00034358734 0.00087911792 -379.63765 0 205100 -379.63765 -379.63765 2.2431326e-05 8.003758e-06 7.367386e-05 -1.4383639e-05 -379.63765 0 205200 -379.63765 -379.63765 5.1363432e-09 1.5464456e-08 1.4512317e-07 -1.4517859e-07 -379.63765 0 205209 -379.63765 -379.63765 -7.6385574e-10 -8.081916e-09 1.0684562e-08 -4.894213e-09 -379.63765 0 Loop time of 0.663142 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.434698299 -379.637648576 -379.637648576 Force two-norm initial, final = 4.06988 1.12929e-10 Force max component initial, final = 2.82492 3.63802e-11 Final line search alpha, max atom move = 1 3.63802e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59724 | 0.59724 | 0.59724 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013501 | 0.013501 | 0.013501 | 0.0 | 2.04 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.13 Other | | 0.05141 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205209 -379.3433 -379.3433 325.41902 -134.07584 287.90709 822.4258 -379.3433 0 205300 -379.55422 -379.55422 52.468902 82.48058 40.910259 34.015867 -379.55422 0 205400 -379.55778 -379.55778 17.529303 33.252716 1.355979 17.979213 -379.55778 0 205500 -379.55788 -379.55788 0.57295519 0.32741586 0.34569557 1.0457541 -379.55788 0 205600 -379.55788 -379.55788 0.090394658 0.13314954 -0.01987635 0.15791079 -379.55788 0 205700 -379.55788 -379.55788 -4.0582844e-05 0.00042852077 -0.00037210859 -0.00017816071 -379.55788 0 205800 -379.55788 -379.55788 -0.00012745967 2.1905754e-05 -3.5823504e-05 -0.00036846125 -379.55788 0 205900 -379.55788 -379.55788 1.2777874e-05 8.846636e-06 1.3033821e-05 1.6453166e-05 -379.55788 0 206000 -379.55788 -379.55788 2.5548169e-09 3.6438759e-09 6.0898802e-09 -2.0693053e-09 -379.55788 0 206012 -379.55788 -379.55788 1.1412879e-08 2.3975205e-08 1.3193801e-08 -2.9303684e-09 -379.55788 0 Loop time of 0.725288 on 1 procs for 803 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.343295985 -379.557882534 -379.557882534 Force two-norm initial, final = 2.29362 3.78889e-11 Force max component initial, final = 1.06214 3.09263e-11 Final line search alpha, max atom move = 1 3.09263e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65551 | 0.65551 | 0.65551 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01429 | 0.01429 | 0.01429 | 0.0 | 1.97 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.11 Other | | 0.05453 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206012 -379.52401 -379.52401 -392.81138 -760.06148 -125.87331 -292.49935 -379.52401 0 206100 -379.67862 -379.67862 13.532683 42.116545 74.345212 -75.86371 -379.67862 0 206200 -379.68016 -379.68016 0.3731622 0.57772697 0.0016634602 0.54009618 -379.68016 0 206300 -379.68016 -379.68016 0.16013684 0.3729158 0.12211881 -0.014624099 -379.68016 0 206400 -379.68016 -379.68016 -0.002046769 -0.033366446 -0.022988653 0.050214793 -379.68016 0 206500 -379.68016 -379.68016 -0.00022635775 -5.6671324e-05 -0.00043302401 -0.00018937793 -379.68016 0 206600 -379.68016 -379.68016 -6.768581e-09 7.0017242e-09 -3.9878522e-08 1.2571054e-08 -379.68016 0 206670 -379.68016 -379.68016 -2.6291537e-09 4.450493e-09 -3.8427529e-09 -8.4952013e-09 -379.68016 0 Loop time of 0.597703 on 1 procs for 658 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.524011421 -379.680162463 -379.680162463 Force two-norm initial, final = 2.0853 1.40769e-11 Force max component initial, final = 0.980485 1.0954e-11 Final line search alpha, max atom move = 1 1.0954e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53495 | 0.53495 | 0.53495 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01621 | 0.01621 | 0.01621 | 0.0 | 2.71 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.11 Other | | 0.04575 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206670 -379.77274 -379.77274 -1190.9603 -1883.599 -343.09333 -1346.1887 -379.77274 0 206700 -379.94604 -379.94604 278.72415 561.91406 337.7971 -63.538707 -379.94604 0 206800 -379.9505 -379.9505 44.259261 45.606614 19.679878 67.49129 -379.9505 0 206900 -379.95059 -379.95059 -14.454656 -16.34493 -20.351803 -6.6672345 -379.95059 0 207000 -379.9506 -379.9506 0.23581466 0.26971954 0.33205863 0.1056658 -379.9506 0 207100 -379.9506 -379.9506 -4.1331115e-07 -2.0012626e-05 5.576918e-05 -3.6996488e-05 -379.9506 0 207173 -379.9506 -379.9506 1.3825464e-07 1.0350247e-07 1.7634737e-07 1.3491408e-07 -379.9506 0 Loop time of 0.450685 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.772740724 -379.9505978 -379.9505978 Force two-norm initial, final = 3.44653 3.68085e-10 Force max component initial, final = 2.4273 2.26533e-10 Final line search alpha, max atom move = 1 2.26533e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40778 | 0.40778 | 0.40778 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088949 | 0.0088949 | 0.0088949 | 0.0 | 1.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.12 Other | | 0.03337 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207173 -380.21106 -380.21106 -1445.9028 -1851.4002 -591.47563 -1894.8327 -380.21106 0 207200 -380.3738 -380.3738 140.62821 155.74912 175.75119 90.384312 -380.3738 0 207300 -380.38882 -380.38882 13.221778 72.414875 -240.57169 207.82215 -380.38882 0 207400 -380.39 -380.39 -0.37626381 -0.82427718 -9.493444 9.1889297 -380.39 0 207500 -380.39002 -380.39002 0.11896359 -0.040699547 -0.040514028 0.43810434 -380.39002 0 207600 -380.39002 -380.39002 -0.0034421202 -0.0059880625 0.0058819201 -0.010220218 -380.39002 0 207700 -380.39002 -380.39002 -0.00051120907 -0.0015078055 -0.00075619058 0.00073036888 -380.39002 0 207800 -380.39002 -380.39002 -2.3795797e-05 -1.360369e-05 -2.1694863e-05 -3.6088837e-05 -380.39002 0 207900 -380.39002 -380.39002 -1.1123881e-06 -1.0152795e-06 -1.3958585e-06 -9.2602624e-07 -380.39002 0 208000 -380.39002 -380.39002 1.8781121e-08 2.3286125e-08 2.3168411e-08 9.8888264e-09 -380.39002 0 208031 -380.39002 -380.39002 -1.0554914e-08 -1.6312931e-08 -3.2483099e-09 -1.2103502e-08 -380.39002 0 Loop time of 0.777775 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.211062294 -380.390018587 -380.390018587 Force two-norm initial, final = 3.76377 2.65295e-11 Force max component initial, final = 2.43461 2.08762e-11 Final line search alpha, max atom move = 1 2.08762e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69814 | 0.69814 | 0.69814 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 1.97 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.13 Other | | 0.06311 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208031 -380.74499 -380.74499 -2036.344 -2584.4017 -1034.8451 -2489.7853 -380.74499 0 208100 -380.9469 -380.9469 -17.282002 -40.67179 36.147994 -47.322209 -380.9469 0 208200 -380.9557 -380.9557 -7.2862731 -6.102966 -15.907183 0.15132977 -380.9557 0 208300 -380.95591 -380.95591 -0.51401742 0.72462076 -1.4681834 -0.79848961 -380.95591 0 208400 -380.95591 -380.95591 -0.17510687 -0.29674308 0.13749101 -0.36606853 -380.95591 0 208500 -380.95591 -380.95591 0.00054035847 0.0011414823 -0.00018588937 0.00066548252 -380.95591 0 208600 -380.95591 -380.95591 3.4389171e-08 -1.2130103e-06 -2.6774777e-06 3.9936555e-06 -380.95591 0 208700 -380.95591 -380.95591 -1.5537147e-08 -1.2968017e-08 -6.0395299e-08 2.6751873e-08 -380.95591 0 208733 -380.95591 -380.95591 4.8464206e-09 3.9618663e-09 6.0862153e-09 4.4911802e-09 -380.95591 0 Loop time of 0.624824 on 1 procs for 702 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.744994745 -380.955911572 -380.955911572 Force two-norm initial, final = 4.93769 1.41679e-11 Force max component initial, final = 3.30538 7.74243e-12 Final line search alpha, max atom move = 1 7.74243e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56594 | 0.56594 | 0.56594 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012013 | 0.012013 | 0.012013 | 0.0 | 1.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.13 Other | | 0.04593 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208733 -381.34991 -381.34991 -1837.2536 -2044.7953 -1182.5507 -2284.4149 -381.34991 0 208800 -381.60705 -381.60705 -92.313305 532.45706 -134.58241 -674.81456 -381.60705 0 208900 -381.6222 -381.6222 -24.637765 -37.478301 -26.859427 -9.5755676 -381.6222 0 209000 -381.62222 -381.62222 -0.071728784 -0.43302791 -0.4473139 0.66515546 -381.62222 0 209100 -381.62222 -381.62222 0.31580742 -0.095024926 0.32260449 0.7198427 -381.62222 0 209200 -381.62222 -381.62222 0.0001466472 1.6382864e-05 0.00025929377 0.00016426496 -381.62222 0 209300 -381.62222 -381.62222 1.1942708e-06 1.3852311e-06 5.6317025e-07 1.6344111e-06 -381.62222 0 209399 -381.62222 -381.62222 -6.5677473e-09 -1.6014211e-09 -5.8547593e-09 -1.2247061e-08 -381.62222 0 Loop time of 0.628055 on 1 procs for 666 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.349908654 -381.622220771 -381.622220771 Force two-norm initial, final = 4.28408 2.03076e-11 Force max component initial, final = 2.90509 1.55696e-11 Final line search alpha, max atom move = 1 1.55696e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55153 | 0.55153 | 0.55153 | 0.0 | 87.82 Neigh | 0.014011 | 0.014011 | 0.014011 | 0.0 | 2.23 Comm | 0.012783 | 0.012783 | 0.012783 | 0.0 | 2.04 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.13 Other | | 0.04883 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14972 ave 14972 max 14972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14972 Ave neighs/atom = 129.069 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209399 -381.9639 -381.9639 -2125.0804 -2369.6294 -1351.1157 -2654.4962 -381.9639 0 209400 -381.96778 -381.96778 53.857466 30.011916 492.65392 -361.09344 -381.96778 0 209500 -384.61289 -384.61289 -1147.941 -1771.0193 -620.42819 -1052.3755 -384.61289 0 209600 -384.80709 -384.80709 8.608132 -3.9418861 18.629792 11.13649 -384.80709 0 209700 -384.80741 -384.80741 0.097293279 0.12907826 0.18147112 -0.018669543 -384.80741 0 209783 -384.80741 -384.80741 0.0096362559 -0.026039166 0.082176109 -0.027228176 -384.80741 0 Loop time of 0.363424 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.963902359 -384.807414857 -384.807414857 Force two-norm initial, final = 4.86323 0.000114662 Force max component initial, final = 3.35283 0.000100929 Final line search alpha, max atom move = 1 0.000100929 Iterations, force evaluations = 384 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32597 | 0.32597 | 0.32597 | 0.0 | 89.69 Neigh | 0.0036831 | 0.0036831 | 0.0036831 | 0.0 | 1.01 Comm | 0.0071306 | 0.0071306 | 0.0071306 | 0.0 | 1.96 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.11 Other | | 0.02617 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209783 -385.11066 -385.11066 -1957.1948 -2725.5901 -1237.7746 -1908.2198 -385.11066 0 209800 -385.19446 -385.19446 73.84782 78.107692 57.591913 85.843856 -385.19446 0 209900 -385.2021 -385.2021 55.075217 27.729181 3.4274727 134.069 -385.2021 0 210000 -385.20236 -385.20236 0.11001433 -1.249785 -1.7298313 3.3096593 -385.20236 0 210100 -385.20236 -385.20236 -0.51735481 -0.054406776 -1.1586809 -0.33897677 -385.20236 0 210200 -385.20236 -385.20236 -0.016308748 -0.006827834 -0.0073222471 -0.034776164 -385.20236 0 210300 -385.20236 -385.20236 -4.5571745e-07 -1.6274955e-06 -1.9539526e-06 2.2142957e-06 -385.20236 0 210400 -385.20236 -385.20236 -3.8929963e-09 -9.1159376e-09 -1.6649245e-09 -8.9812683e-10 -385.20236 0 210446 -385.20236 -385.20236 -7.2303264e-09 7.677099e-09 -1.2769732e-08 -1.6598346e-08 -385.20236 0 Loop time of 0.613142 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.110660011 -385.202360286 -385.202360286 Force two-norm initial, final = 4.45446 2.81984e-11 Force max component initial, final = 3.35693 2.04052e-11 Final line search alpha, max atom move = 1 2.04052e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5551 | 0.5551 | 0.5551 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01205 | 0.01205 | 0.01205 | 0.0 | 1.97 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.11 Other | | 0.04517 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15204 ave 15204 max 15204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15204 Ave neighs/atom = 131.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210446 -385.35444 -385.35444 -1647.2393 -2208.2778 -726.22316 -2007.217 -385.35444 0 210500 -385.42026 -385.42026 -63.81188 -160.37523 32.54585 -63.606263 -385.42026 0 210600 -385.42064 -385.42064 14.018279 -1.1834544 37.786718 5.4515725 -385.42064 0 210700 -385.42065 -385.42065 -0.021996427 -0.023312041 -0.01736867 -0.025308568 -385.42065 0 210800 -385.42065 -385.42065 -1.2084633e-06 -1.5384962e-06 -9.6573278e-07 -1.1211608e-06 -385.42065 0 210807 -385.42065 -385.42065 3.0782091e-07 4.3551162e-07 -1.3547394e-06 1.8426906e-06 -385.42065 0 Loop time of 0.330617 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.354437312 -385.420648277 -385.420648277 Force two-norm initial, final = 3.84398 7.87162e-08 Force max component initial, final = 2.71121 1.82287e-08 Final line search alpha, max atom move = 1 1.82287e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30004 | 0.30004 | 0.30004 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062439 | 0.0062439 | 0.0062439 | 0.0 | 1.89 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.12 Other | | 0.02384 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 15188 ave 15188 max 15188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15188 Ave neighs/atom = 130.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210807 -385.5129 -385.5129 -1005.7431 -1287.7709 -314.57032 -1414.8881 -385.5129 0 210900 -385.57158 -385.57158 48.547912 72.495331 56.966489 16.181916 -385.57158 0 211000 -385.57162 -385.57162 0.026839137 -1.8622512 1.4752167 0.46755196 -385.57162 0 211100 -385.57162 -385.57162 2.6762744e-06 7.6701457e-05 -8.6061904e-06 -6.0066443e-05 -385.57162 0 211200 -385.57162 -385.57162 2.0776763e-08 4.2946229e-08 1.1891121e-07 -9.9527148e-08 -385.57162 0 211264 -385.57162 -385.57162 2.4470528e-09 5.4129639e-09 2.5811541e-09 -6.5295957e-10 -385.57162 0 Loop time of 0.431731 on 1 procs for 457 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.51289718 -385.571618127 -385.571618127 Force two-norm initial, final = 2.48964 7.98266e-12 Force max component initial, final = 1.73204 6.61529e-12 Final line search alpha, max atom move = 1 6.61529e-12 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39103 | 0.39103 | 0.39103 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082633 | 0.0082633 | 0.0082633 | 0.0 | 1.91 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.11 Other | | 0.03187 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 15216 ave 15216 max 15216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15216 Ave neighs/atom = 131.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211264 -385.7053 -385.7053 -888.47092 -680.35966 -361.24569 -1623.8074 -385.7053 0 211300 -385.79762 -385.79762 65.285626 -4.6621505 578.5504 -378.03137 -385.79762 0 211400 -385.81031 -385.81031 0.41877711 0.43213578 -0.17035677 0.99455231 -385.81031 0 211500 -385.81033 -385.81033 -0.0018783764 -0.040472225 0.0023795497 0.032457546 -385.81033 0 211600 -385.81033 -385.81033 -0.023158428 -0.061680984 -0.039175905 0.031381605 -385.81033 0 211700 -385.81033 -385.81033 -2.8434019e-06 -1.0269797e-05 -2.200713e-05 2.3746721e-05 -385.81033 0 211800 -385.81033 -385.81033 -3.088365e-08 -5.4854914e-08 -1.1962857e-08 -2.5833178e-08 -385.81033 0 211900 -385.81033 -385.81033 1.0923566e-08 4.8803464e-09 1.0213607e-08 1.7676746e-08 -385.81033 0 211931 -385.81033 -385.81033 -1.0240232e-09 -2.4189539e-09 -1.5886833e-09 9.355676e-10 -385.81033 0 Loop time of 0.641602 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.705304445 -385.810326694 -385.810326694 Force two-norm initial, final = 2.34102 5.2983e-12 Force max component initial, final = 1.98291 2.93696e-12 Final line search alpha, max atom move = 1 2.93696e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56883 | 0.56883 | 0.56883 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 1.86 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.11 Other | | 0.06002 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211931 -386.06906 -386.06906 -1203.2962 -425.44527 -323.40147 -2861.0419 -386.06906 0 212000 -386.32906 -386.32906 38.723551 14.836722 -52.595776 153.92971 -386.32906 0 212100 -386.33393 -386.33393 3.4844081 10.052228 10.642011 -10.241015 -386.33393 0 212200 -386.33394 -386.33394 0.018371699 0.02374566 0.012425717 0.01894372 -386.33394 0 212270 -386.33394 -386.33394 0.00087175527 0.00054962955 0.00089784026 0.001167796 -386.33394 0 Loop time of 0.325904 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.06906273 -386.333943923 -386.333943923 Force two-norm initial, final = 3.68775 1.90959e-06 Force max component initial, final = 3.47664 1.42268e-06 Final line search alpha, max atom move = 1 1.42268e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28261 | 0.28261 | 0.28261 | 0.0 | 86.72 Neigh | 0.013295 | 0.013295 | 0.013295 | 0.0 | 4.08 Comm | 0.0066352 | 0.0066352 | 0.0066352 | 0.0 | 2.04 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.11 Other | | 0.02293 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2130 ave 2130 max 2130 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: 15460 ave 15460 max 15460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15460 Ave neighs/atom = 133.276 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212270 -386.67993 -386.67993 -892.65409 869.22711 -434.68985 -3112.4995 -386.67993 0 212300 -387.1641 -387.1641 -1585.1124 -1877.3637 -1160.8735 -1717.0999 -387.1641 0 212400 -387.28471 -387.28471 -55.526503 -55.259112 -83.932811 -27.387585 -387.28471 0 212500 -387.28493 -387.28493 -6.5461829 -6.2430572 -8.3850428 -5.0104487 -387.28493 0 212600 -387.28493 -387.28493 -0.14676786 -0.10726534 -0.2202083 -0.11282995 -387.28493 0 212700 -387.28493 -387.28493 -0.010096567 -0.0045973438 -0.010219591 -0.015472767 -387.28493 0 212761 -387.28493 -387.28493 1.9983188e-07 -1.42612e-07 -3.4892324e-06 4.23134e-06 -387.28493 0 Loop time of 0.491602 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.679931414 -387.284926051 -387.284926051 Force two-norm initial, final = 4.13997 1.67106e-08 Force max component initial, final = 3.75408 5.13703e-09 Final line search alpha, max atom move = 1 5.13703e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.433 | 0.433 | 0.433 | 0.0 | 88.08 Neigh | 0.015122 | 0.015122 | 0.015122 | 0.0 | 3.08 Comm | 0.0095325 | 0.0095325 | 0.0095325 | 0.0 | 1.94 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.11 Other | | 0.0333 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15916 ave 15916 max 15916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15916 Ave neighs/atom = 137.207 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212761 -387.68923 -387.68923 -637.36738 670.73755 -309.92994 -2272.9098 -387.68923 0 212800 -388.00645 -388.00645 47.111265 302.06244 -43.966369 -116.76227 -388.00645 0 212900 -388.01127 -388.01127 -1.2367455 -34.464533 51.202522 -20.448226 -388.01127 0 212996 -388.01136 -388.01136 -0.030906985 -0.019868188 -0.035393992 -0.037458773 -388.01136 0 Loop time of 0.220762 on 1 procs for 235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.689231844 -388.011357233 -388.011357233 Force two-norm initial, final = 3.28562 7.08027e-05 Force max component initial, final = 2.71295 4.47702e-05 Final line search alpha, max atom move = 1 4.47702e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20064 | 0.20064 | 0.20064 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041213 | 0.0041213 | 0.0041213 | 0.0 | 1.87 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.11 Other | | 0.01571 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15768 ave 15768 max 15768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15768 Ave neighs/atom = 135.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212996 -386.98972 -386.98972 1868.7477 2447.0391 1261.0407 1898.1633 -386.98972 0 213000 -387.17028 -387.17028 -128.29137 1526.5877 -5195.3384 3283.8766 -387.17028 0 213100 -387.24214 -387.24214 1.865553 -0.51624724 3.9281171 2.1847891 -387.24214 0 213200 -387.24215 -387.24215 0.077580572 0.051255034 0.13587625 0.045610434 -387.24215 0 213300 -387.24215 -387.24215 0.0080105218 0.0098615947 0.070871305 -0.056701334 -387.24215 0 213374 -387.24215 -387.24215 0.0033497031 0.0041832204 0.0025394127 0.0033264763 -387.24215 0 Loop time of 0.349264 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.989715158 -387.242149157 -387.242149157 Force two-norm initial, final = 4.28719 7.30486e-06 Force max component initial, final = 2.91488 4.99826e-06 Final line search alpha, max atom move = 1 4.99826e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3166 | 0.3166 | 0.3166 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074039 | 0.0074039 | 0.0074039 | 0.0 | 2.12 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.11 Other | | 0.02481 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213374 -387.74 -387.74 -1350.0315 -3262.0011 -423.78208 -364.31131 -387.74 0 213400 -387.76819 -387.76819 0.67397255 30.946116 19.364057 -48.288255 -387.76819 0 213500 -387.76844 -387.76844 0.096512881 0.054169697 0.10164957 0.13371937 -387.76844 0 213600 -387.76844 -387.76844 3.8568555e-05 0.00011732842 6.5210066e-05 -6.6832816e-05 -387.76844 0 213669 -387.76844 -387.76844 -1.3477952e-07 -1.5354619e-07 -1.4497634e-07 -1.0581602e-07 -387.76844 0 Loop time of 0.286014 on 1 procs for 295 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.740004901 -387.768437447 -387.768437447 Force two-norm initial, final = 3.98117 3.64481e-10 Force max component initial, final = 3.89374 1.83434e-10 Final line search alpha, max atom move = 1 1.83434e-10 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26135 | 0.26135 | 0.26135 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050135 | 0.0050135 | 0.0050135 | 0.0 | 1.75 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.13 Other | | 0.01923 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15788 ave 15788 max 15788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15788 Ave neighs/atom = 136.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213669 -385.56737 -385.56737 5530.633 6355.0725 4020.4989 6216.3277 -385.56737 0 213700 -386.12957 -386.12957 -137.15827 -48.076946 -99.926174 -263.47168 -386.12957 0 213800 -386.14082 -386.14082 -41.486836 -35.066161 -34.389053 -55.005295 -386.14082 0 213900 -386.14086 -386.14086 0.30082309 -0.43934039 1.0269131 0.31489657 -386.14086 0 214000 -386.14086 -386.14086 -0.23670678 -0.23420983 -0.23438452 -0.24152598 -386.14086 0 214100 -386.14086 -386.14086 0.0028895068 0.0028593638 0.0031732167 0.00263594 -386.14086 0 214136 -386.14086 -386.14086 6.6409937e-06 -3.408501e-05 3.7774446e-05 1.6233544e-05 -386.14086 0 Loop time of 0.449183 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.567368396 -386.1408592 -386.1408592 Force two-norm initial, final = 11.8811 6.71233e-08 Force max component initial, final = 7.57391 4.53407e-08 Final line search alpha, max atom move = 1 4.53407e-08 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40671 | 0.40671 | 0.40671 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008198 | 0.008198 | 0.008198 | 0.0 | 1.83 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.03364 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214136 -383.66105 -383.66105 7249.8798 6700.8197 5385.5996 9663.2202 -383.66105 0 214200 -384.60814 -384.60814 -15.803595 37.547293 -44.127495 -40.830583 -384.60814 0 214300 -384.62169 -384.62169 -23.332399 -9.1609015 -33.445583 -27.390712 -384.62169 0 214400 -384.62183 -384.62183 1.1135295 2.4703705 1.7013813 -0.8311633 -384.62183 0 214500 -384.62183 -384.62183 -0.030276646 3.5525903e-05 -0.053459379 -0.037406084 -384.62183 0 214578 -384.62183 -384.62183 0.0047016319 0.0038659466 0.0049686771 0.005270272 -384.62183 0 Loop time of 0.41082 on 1 procs for 442 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.661054416 -384.621834584 -384.621834584 Force two-norm initial, final = 15.8138 9.99858e-06 Force max component initial, final = 11.5931 6.29312e-06 Final line search alpha, max atom move = 1 6.29312e-06 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37279 | 0.37279 | 0.37279 | 0.0 | 90.74 Neigh | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.10 Comm | 0.0078995 | 0.0078995 | 0.0078995 | 0.0 | 1.92 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.11 Other | | 0.02917 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2127 ave 2127 max 2127 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: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214578 -383.035 -383.035 5267.1624 3376.8972 3355.4744 9069.1156 -383.035 0 214600 -383.45984 -383.45984 -273.04784 -568.3124 -483.54087 232.70976 -383.45984 0 214700 -383.6151 -383.6151 -187.35009 -179.39468 -157.65563 -224.99996 -383.6151 0 214800 -383.68813 -383.68813 9.1614398 27.28163 36.407591 -36.204902 -383.68813 0 214900 -383.69148 -383.69148 -2.2700689 1.5860057 -5.6709563 -2.725256 -383.69148 0 215000 -383.69149 -383.69149 -0.00012359791 -0.014738062 0.037476707 -0.023109439 -383.69149 0 215089 -383.69149 -383.69149 2.4837984e-05 0.00013623845 7.522923e-05 -0.00013695373 -383.69149 0 Loop time of 0.466654 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.034996432 -383.691485209 -383.691485209 Force two-norm initial, final = 12.6643 2.5443e-07 Force max component initial, final = 11.0135 1.6823e-07 Final line search alpha, max atom move = 1 1.6823e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4171 | 0.4171 | 0.4171 | 0.0 | 89.38 Neigh | 0.0057881 | 0.0057881 | 0.0057881 | 0.0 | 1.24 Comm | 0.0095851 | 0.0095851 | 0.0095851 | 0.0 | 2.05 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.11 Other | | 0.03356 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215089 -382.90243 -382.90243 3667.8932 2830.5008 1540.9653 6632.2136 -382.90243 0 215100 -383.06961 -383.06961 -189.78862 34.611076 -214.22697 -389.74996 -383.06961 0 215200 -383.1726 -383.1726 -141.7268 -261.42845 -63.057867 -100.69409 -383.1726 0 215300 -383.17362 -383.17362 -9.5209329 -23.493702 -4.6047808 -0.46431542 -383.17362 0 215400 -383.17363 -383.17363 -0.78969312 0.054601762 -1.9427133 -0.48096785 -383.17363 0 215500 -383.17363 -383.17363 0.17623184 0.31366716 0.084130666 0.13089771 -383.17363 0 215600 -383.17363 -383.17363 0.064268496 0.004579667 0.12975846 0.058467362 -383.17363 0 215700 -383.17363 -383.17363 0.049195771 -0.030567314 0.12736845 0.050786182 -383.17363 0 215800 -383.17363 -383.17363 -0.010680034 -0.02176584 0.0064445225 -0.016718784 -383.17363 0 215900 -383.17363 -383.17363 -4.834593e-06 6.4522394e-06 -7.0959897e-06 -1.3860029e-05 -383.17363 0 215933 -383.17363 -383.17363 4.7292276e-06 5.3773389e-06 4.2349586e-06 4.5753851e-06 -383.17363 0 Loop time of 0.78982 on 1 procs for 844 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.902434152 -383.173634897 -383.173634897 Force two-norm initial, final = 9.24073 1.04526e-08 Force max component initial, final = 8.17471 6.67784e-09 Final line search alpha, max atom move = 1 6.67784e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69619 | 0.69619 | 0.69619 | 0.0 | 88.14 Neigh | 0.020266 | 0.020266 | 0.020266 | 0.0 | 2.57 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 2.00 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.12 Other | | 0.05647 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15052 ave 15052 max 15052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15052 Ave neighs/atom = 129.759 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215933 -382.66311 -382.66311 2933.3814 2264.373 1412.4168 5123.3544 -382.66311 0 216000 -382.82427 -382.82427 38.640786 -18.401329 174.71714 -40.393456 -382.82427 0 216100 -382.83619 -382.83619 12.120483 -11.325672 5.324271 42.362851 -382.83619 0 216200 -382.83624 -382.83624 0.49731983 0.52105893 0.4228248 0.54807577 -382.83624 0 216300 -382.83624 -382.83624 0.00015069711 0.00025661236 -0.00038560827 0.00058108723 -382.83624 0 216352 -382.83624 -382.83624 -1.4644981e-07 6.6831386e-07 -1.5401426e-06 4.3247935e-07 -382.83624 0 Loop time of 0.393717 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.663108359 -382.836244278 -382.836244278 Force two-norm initial, final = 7.26634 1.06338e-08 Force max component initial, final = 6.36483 2.72128e-09 Final line search alpha, max atom move = 1 2.72128e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34238 | 0.34238 | 0.34238 | 0.0 | 86.96 Neigh | 0.014513 | 0.014513 | 0.014513 | 0.0 | 3.69 Comm | 0.0081816 | 0.0081816 | 0.0081816 | 0.0 | 2.08 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.11 Other | | 0.02812 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216352 -382.3488 -382.3488 2594.2183 2776.8206 979.51038 4026.3239 -382.3488 0 216400 -382.47984 -382.47984 191.13768 541.61419 322.65266 -290.8538 -382.47984 0 216500 -382.49823 -382.49823 -1.9180013 4.2119455 27.370282 -37.336231 -382.49823 0 216600 -382.4986 -382.4986 2.6734005 2.4874174 2.98899 2.5437941 -382.4986 0 216700 -382.49861 -382.49861 -0.0010049709 -0.015368379 0.00015318052 0.012200286 -382.49861 0 216781 -382.49861 -382.49861 -7.9347204e-06 -8.411472e-06 -7.5740599e-06 -7.8186294e-06 -382.49861 0 Loop time of 0.404537 on 1 procs for 429 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.348801926 -382.498612604 -382.498612604 Force two-norm initial, final = 6.29034 1.82375e-08 Force max component initial, final = 5.03396 1.05727e-08 Final line search alpha, max atom move = 1 1.05727e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36543 | 0.36543 | 0.36543 | 0.0 | 90.33 Neigh | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.40 Comm | 0.0079067 | 0.0079067 | 0.0079067 | 0.0 | 1.95 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.12 Other | | 0.02899 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14964 ave 14964 max 14964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14964 Ave neighs/atom = 129 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216781 -381.85182 -381.85182 2240.8205 2856.7431 609.58178 3256.1366 -381.85182 0 216800 -381.94063 -381.94063 -215.36368 663.77285 51.123072 -1360.987 -381.94063 0 216900 -381.98274 -381.98274 17.474941 23.156728 15.244705 14.023389 -381.98274 0 217000 -381.98286 -381.98286 0.57377006 2.0577795 1.0782232 -1.4146925 -381.98286 0 217100 -381.98286 -381.98286 -0.96394087 -0.36121204 -2.3525066 -0.17810399 -381.98286 0 217200 -381.98286 -381.98286 0.085324347 0.1034933 0.17741989 -0.024940147 -381.98286 0 217300 -381.98286 -381.98286 -2.9277822e-06 -2.8702315e-06 2.0045787e-05 -2.5958902e-05 -381.98286 0 217400 -381.98286 -381.98286 -5.8947444e-07 -1.7977449e-06 3.0920965e-07 -2.7988811e-07 -381.98286 0 217403 -381.98286 -381.98286 -1.2000766e-07 -1.1392995e-07 -8.7886527e-08 -1.5820651e-07 -381.98286 0 Loop time of 0.572272 on 1 procs for 622 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.851821987 -381.982863104 -381.982863104 Force two-norm initial, final = 5.57921 4.02239e-10 Force max component initial, final = 4.09684 1.99191e-10 Final line search alpha, max atom move = 1 1.99191e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51582 | 0.51582 | 0.51582 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 2.29 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.12 Other | | 0.04254 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14928 ave 14928 max 14928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14928 Ave neighs/atom = 128.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217403 -381.08427 -381.08427 2375.0363 3359.64 657.31657 3108.1523 -381.08427 0 217500 -381.29832 -381.29832 -121.3161 -93.800508 -57.119335 -213.02847 -381.29832 0 217600 -381.30285 -381.30285 -11.729608 97.774531 -40.469902 -92.493455 -381.30285 0 217700 -381.303 -381.303 -4.7268474 -8.0421245 0.16209971 -6.3005174 -381.303 0 217800 -381.303 -381.303 -0.028210518 -0.10283214 0.036920757 -0.018720171 -381.303 0 217900 -381.303 -381.303 -0.00017923101 -9.5887705e-05 -0.00011404251 -0.00032776281 -381.303 0 218000 -381.303 -381.303 -4.0685819e-05 -1.9110884e-05 -5.1863397e-05 -5.1083175e-05 -381.303 0 218100 -381.303 -381.303 -8.8521871e-06 -9.6658236e-06 -1.2080744e-05 -4.8099936e-06 -381.303 0 218200 -381.303 -381.303 -5.0724667e-10 -3.1367676e-08 2.7512862e-08 2.3330745e-09 -381.303 0 218232 -381.303 -381.303 -2.3087043e-09 -3.4614433e-09 -4.5412283e-11 -3.4192573e-09 -381.303 0 Loop time of 0.751676 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.084273288 -381.302998581 -381.302998581 Force two-norm initial, final = 6.04764 7.71184e-12 Force max component initial, final = 4.24992 4.3976e-12 Final line search alpha, max atom move = 1 4.3976e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68 | 0.68 | 0.68 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014813 | 0.014813 | 0.014813 | 0.0 | 1.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.12 Other | | 0.05585 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218232 -380.32227 -380.32227 2629.6262 3470.0185 586.94888 3831.9112 -380.32227 0 218300 -380.58108 -380.58108 120.36733 85.145271 157.96185 117.99486 -380.58108 0 218400 -380.58833 -380.58833 -5.6668098 -4.134132 -0.038449063 -12.827848 -380.58833 0 218500 -380.58837 -380.58837 0.41224706 0.65896297 0.19349036 0.38428786 -380.58837 0 218600 -380.58837 -380.58837 -0.015749602 -0.016336505 -0.011717128 -0.019195172 -380.58837 0 218700 -380.58837 -380.58837 -5.8013153e-07 -6.6756852e-07 -1.2140674e-06 1.4124134e-07 -380.58837 0 218800 -380.58837 -380.58837 4.3325574e-08 5.2314581e-08 3.2291864e-08 4.5370276e-08 -380.58837 0 218900 -380.58837 -380.58837 -9.3755628e-08 -9.7324651e-08 -1.3738939e-07 -4.6552843e-08 -380.58837 0 218947 -380.58837 -380.58837 -1.7921631e-09 -4.9480605e-10 -4.3846194e-09 -4.9706385e-10 -380.58837 0 Loop time of 0.636759 on 1 procs for 715 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.322269619 -380.588365471 -380.588365471 Force two-norm initial, final = 6.94508 6.87965e-12 Force max component initial, final = 4.87084 5.60364e-12 Final line search alpha, max atom move = 1 5.60364e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56981 | 0.56981 | 0.56981 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016471 | 0.016471 | 0.016471 | 0.0 | 2.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.13 Other | | 0.04955 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218947 -379.73201 -379.73201 2409.5361 2834.7503 511.63418 3882.2239 -379.73201 0 219000 -379.99293 -379.99293 196.70365 205.30109 128.98801 255.82187 -379.99293 0 219100 -380.00477 -380.00477 2.9789583 10.452733 -5.5587592 4.0429012 -380.00477 0 219200 -380.00494 -380.00494 1.6403997 1.5563545 0.20029052 3.164554 -380.00494 0 219300 -380.00494 -380.00494 0.11022129 1.3464672 -1.7361726 0.72036926 -380.00494 0 219400 -380.00494 -380.00494 0.010874248 0.0070318149 0.013975512 0.011615417 -380.00494 0 219500 -380.00494 -380.00494 -0.00022038203 -0.0002176498 -1.2340222e-05 -0.00043115608 -380.00494 0 219600 -380.00494 -380.00494 6.4094278e-07 -6.5235595e-06 1.5908137e-06 6.8555741e-06 -380.00494 0 219700 -380.00494 -380.00494 5.7465962e-09 -6.1900814e-09 1.4462733e-08 8.9671368e-09 -380.00494 0 219755 -380.00494 -380.00494 -2.1125067e-09 4.7761468e-10 -4.1015857e-09 -2.713549e-09 -380.00494 0 Loop time of 0.7226 on 1 procs for 808 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.732008958 -380.004941507 -380.004941507 Force two-norm initial, final = 6.62546 1.05812e-11 Force max component initial, final = 4.96339 5.27231e-12 Final line search alpha, max atom move = 1 5.27231e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65287 | 0.65287 | 0.65287 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 1.98 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.13 Other | | 0.05438 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219755 -379.45071 -379.45071 1486.9759 1388.6871 248.20989 2824.0308 -379.45071 0 219800 -379.63705 -379.63705 15.991221 2.5962383 63.950695 -18.57327 -379.63705 0 219900 -379.65268 -379.65268 7.7775298 8.3659982 5.3331025 9.6334887 -379.65268 0 220000 -379.65292 -379.65292 7.1689742 8.8490157 2.1397762 10.518131 -379.65292 0 220100 -379.65292 -379.65292 -0.21857561 0.23369043 -0.4371866 -0.45223065 -379.65292 0 220200 -379.65292 -379.65292 -7.7193032e-07 -6.0768988e-07 -8.779373e-06 7.0712719e-06 -379.65292 0 220300 -379.65292 -379.65292 -4.4730074e-09 -1.2677635e-08 -1.0336537e-08 9.5951497e-09 -379.65292 0 220400 -379.65292 -379.65292 5.3224e-10 -9.9301436e-10 1.0660333e-09 1.5237011e-09 -379.65292 0 220406 -379.65292 -379.65292 8.8915206e-10 1.4867665e-09 -6.3327803e-09 7.51347e-09 -379.65292 0 Loop time of 0.592091 on 1 procs for 651 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.450710723 -379.652921029 -379.652921029 Force two-norm initial, final = 4.60687 1.28818e-11 Force max component initial, final = 3.63116 9.66472e-12 Final line search alpha, max atom move = 1 9.66472e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53461 | 0.53461 | 0.53461 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011988 | 0.011988 | 0.011988 | 0.0 | 2.02 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.13 Other | | 0.04461 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220406 -379.29639 -379.29639 436.48345 -13.739034 -90.295896 1413.4853 -379.29639 0 220500 -379.47592 -379.47592 98.525475 49.376977 164.44197 81.757475 -379.47592 0 220600 -379.47906 -379.47906 9.6966583 11.44272 8.5192206 9.1280344 -379.47906 0 220700 -379.47906 -379.47906 0.53351539 4.0649559 3.7255598 -6.1899696 -379.47906 0 220800 -379.47907 -379.47907 0.027190051 0.2670975 -0.38072341 0.19519606 -379.47907 0 220900 -379.47907 -379.47907 0.0002384607 -0.00060162403 0.00083630951 0.00048069661 -379.47907 0 221000 -379.47907 -379.47907 6.6861937e-06 -6.2508504e-07 6.931607e-06 1.3752059e-05 -379.47907 0 221100 -379.47907 -379.47907 1.9664577e-08 3.4297629e-08 -9.3409604e-09 3.4037063e-08 -379.47907 0 221200 -379.47907 -379.47907 -6.9007271e-10 7.8294589e-10 4.580932e-09 -7.434096e-09 -379.47907 0 221207 -379.47907 -379.47907 -2.4891576e-09 -2.565131e-09 -1.7879235e-09 -3.1144182e-09 -379.47907 0 Loop time of 0.705017 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.296387251 -379.479066034 -379.479066034 Force two-norm initial, final = 2.70827 6.21748e-12 Force max component initial, final = 1.82275 4.01449e-12 Final line search alpha, max atom move = 1 4.01449e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63952 | 0.63952 | 0.63952 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013428 | 0.013428 | 0.013428 | 0.0 | 1.90 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.12 Other | | 0.0511 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221207 -379.37725 -379.37725 -354.59229 -627.68828 -564.62135 128.53275 -379.37725 0 221300 -379.55019 -379.55019 31.516946 -53.159082 34.11183 113.59809 -379.55019 0 221400 -379.55299 -379.55299 -0.030813318 -0.036374489 -0.06664074 0.010575275 -379.55299 0 221500 -379.55299 -379.55299 -0.11450894 -0.061384715 -0.1345239 -0.1476182 -379.55299 0 221510 -379.55299 -379.55299 0.0024944765 -0.010278421 -0.018146159 0.035908009 -379.55299 0 Loop time of 0.272033 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.37724646 -379.552990012 -379.552990012 Force two-norm initial, final = 2.16291 6.10629e-05 Force max component initial, final = 0.810628 4.63398e-05 Final line search alpha, max atom move = 1 4.63398e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24551 | 0.24551 | 0.24551 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054927 | 0.0054927 | 0.0054927 | 0.0 | 2.02 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.13 Other | | 0.02061 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221510 -379.60809 -379.60809 -1260.4802 -1788.9346 -800.53063 -1191.9754 -379.60809 0 221600 -379.77512 -379.77512 51.983354 72.438212 112.42986 -28.918006 -379.77512 0 221700 -379.77535 -379.77535 -9.0963084 2.9350171 -14.540395 -15.683548 -379.77535 0 221800 -379.77537 -379.77537 0.59237339 1.6644513 0.43667789 -0.32400902 -379.77537 0 221900 -379.77537 -379.77537 -0.0099451729 0.18309047 -0.16394923 -0.048976761 -379.77537 0 221997 -379.77537 -379.77537 -0.0043320012 -0.0063329613 -0.0054351005 -0.0012279416 -379.77537 0 Loop time of 0.440946 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.608086925 -379.775366165 -379.775366165 Force two-norm initial, final = 3.38307 1.09393e-05 Force max component initial, final = 2.31044 8.17165e-06 Final line search alpha, max atom move = 1 8.17165e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39523 | 0.39523 | 0.39523 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 2.27 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.15 Other | | 0.03494 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221997 -379.99443 -379.99443 -1270.8602 -1791.8636 -620.18597 -1400.5309 -379.99443 0 222000 -380.04729 -380.04729 3225.5971 7594.4276 -10.854632 2093.2183 -380.04729 0 222100 -380.16075 -380.16075 58.59058 73.628457 17.733156 84.410126 -380.16075 0 222200 -380.16163 -380.16163 4.7764408 6.3571667 -7.5114046 15.48356 -380.16163 0 222300 -380.16163 -380.16163 0.068133051 0.060595632 0.068660477 0.075143045 -380.16163 0 222400 -380.16163 -380.16163 2.2195974e-05 2.4379333e-05 1.8410912e-05 2.3797677e-05 -380.16163 0 222500 -380.16163 -380.16163 -2.2502971e-08 -3.4527448e-08 -1.3015447e-08 -1.9966019e-08 -380.16163 0 222574 -380.16163 -380.16163 -5.1473406e-09 -5.9631529e-09 -5.7912012e-09 -3.6876676e-09 -380.16163 0 Loop time of 0.521875 on 1 procs for 577 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.994433863 -380.161629742 -380.161629742 Force two-norm initial, final = 3.34633 1.23575e-11 Force max component initial, final = 2.30953 7.66267e-12 Final line search alpha, max atom move = 1 7.66267e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47095 | 0.47095 | 0.47095 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010405 | 0.010405 | 0.010405 | 0.0 | 1.99 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.13 Other | | 0.03974 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222574 -380.43464 -380.43464 -1571.7891 -2281.2901 -879.74322 -1554.334 -380.43464 0 222600 -380.61774 -380.61774 41.198917 -261.62982 205.19828 180.02828 -380.61774 0 222700 -380.64682 -380.64682 -11.56776 -50.881243 -9.6613002 25.839264 -380.64682 0 222800 -380.64769 -380.64769 7.6988933 3.4152791 9.4360051 10.245396 -380.64769 0 222900 -380.6477 -380.6477 -0.069979873 -0.49175355 0.23731032 0.044503611 -380.6477 0 223000 -380.6477 -380.6477 -0.019835748 -0.011693201 -0.02185531 -0.025958733 -380.6477 0 223100 -380.6477 -380.6477 -0.0008355128 -0.0016053733 -0.00040958697 -0.00049157818 -380.6477 0 223200 -380.6477 -380.6477 -0.00021874187 -0.00023941496 -0.00025570691 -0.00016110375 -380.6477 0 223243 -380.6477 -380.6477 2.5477548e-05 3.1290082e-05 2.7898503e-05 1.7244059e-05 -380.6477 0 Loop time of 0.613125 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434639142 -380.647695531 -380.647695531 Force two-norm initial, final = 3.92894 7.25968e-08 Force max component initial, final = 2.92967 4.00092e-08 Final line search alpha, max atom move = 1 4.00092e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55621 | 0.55621 | 0.55621 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012033 | 0.012033 | 0.012033 | 0.0 | 1.96 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.11 Other | | 0.04406 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223243 -380.98564 -380.98564 -1421.8593 -1896.0098 -849.19937 -1520.3687 -380.98564 0 223300 -381.19842 -381.19842 -337.45992 -1630.1998 -98.92193 716.74198 -381.19842 0 223400 -381.25185 -381.25185 -5.8063046 6.7103264 -3.989228 -20.140012 -381.25185 0 223500 -381.25195 -381.25195 0.82803707 0.80722634 0.9152037 0.76168116 -381.25195 0 223600 -381.25195 -381.25195 -2.5205636e-05 -4.6393041e-05 7.1650142e-05 -0.00010087401 -381.25195 0 223700 -381.25195 -381.25195 3.9672058e-09 6.2252792e-09 -1.333178e-09 7.0095163e-09 -381.25195 0 223727 -381.25195 -381.25195 4.7751577e-09 2.8407319e-09 3.7065228e-09 7.7782184e-09 -381.25195 0 Loop time of 0.454275 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.985641507 -381.251949438 -381.251949438 Force two-norm initial, final = 3.42872 1.1964e-11 Force max component initial, final = 2.42291 9.94298e-12 Final line search alpha, max atom move = 1 9.94298e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39533 | 0.39533 | 0.39533 | 0.0 | 87.03 Neigh | 0.017001 | 0.017001 | 0.017001 | 0.0 | 3.74 Comm | 0.0092311 | 0.0092311 | 0.0092311 | 0.0 | 2.03 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.11 Other | | 0.03213 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2129 ave 2129 max 2129 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223727 -381.60854 -381.60854 -2424.9455 -3599.1305 -1462.8104 -2212.8955 -381.60854 0 223800 -384.31557 -384.31557 4689.2616 8716.6426 2373.6207 2977.5216 -384.31557 0 223900 -384.66569 -384.66569 -22.791228 67.027988 -35.577178 -99.824494 -384.66569 0 224000 -384.66849 -384.66849 31.900253 50.531191 49.899195 -4.7296273 -384.66849 0 224100 -384.6685 -384.6685 -0.0012697493 -0.001315005 -0.0011358344 -0.0013584084 -384.6685 0 224200 -384.6685 -384.6685 2.5019051e-08 4.6395885e-08 -6.1021808e-09 3.4763448e-08 -384.6685 0 224220 -384.6685 -384.6685 -5.0575258e-09 -5.4858993e-09 -1.1361264e-09 -8.5505517e-09 -384.6685 0 Loop time of 0.458009 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.608538921 -384.668500277 -384.668500277 Force two-norm initial, final = 5.71628 1.43583e-11 Force max component initial, final = 4.56555 1.08503e-11 Final line search alpha, max atom move = 1 1.08503e-11 Iterations, force evaluations = 493 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39706 | 0.39706 | 0.39706 | 0.0 | 86.69 Neigh | 0.018396 | 0.018396 | 0.018396 | 0.0 | 4.02 Comm | 0.0094914 | 0.0094914 | 0.0094914 | 0.0 | 2.07 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.12 Other | | 0.03243 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2123 ave 2123 max 2123 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224220 -384.81814 -384.81814 -1484.0353 -1958.4677 -1114.8955 -1378.7426 -384.81814 0 224300 -384.9043 -384.9043 51.512785 102.557 -15.217485 67.198838 -384.9043 0 224400 -384.90639 -384.90639 17.991698 12.54452 22.678294 18.752278 -384.90639 0 224500 -384.9064 -384.9064 0.60979639 1.6609461 -0.35623561 0.52467869 -384.9064 0 224600 -384.9064 -384.9064 -0.0027686217 0.0042161474 0.0015129331 -0.014034945 -384.9064 0 224700 -384.9064 -384.9064 1.8540091e-06 -3.3363473e-05 8.093063e-05 -4.200513e-05 -384.9064 0 224756 -384.9064 -384.9064 -5.2871982e-10 7.6075108e-08 -5.865716e-09 -7.1795551e-08 -384.9064 0 Loop time of 0.489 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.8181402 -384.906401934 -384.906401934 Force two-norm initial, final = 3.35906 1.93347e-10 Force max component initial, final = 2.41941 9.39165e-11 Final line search alpha, max atom move = 1 9.39165e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44293 | 0.44293 | 0.44293 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094054 | 0.0094054 | 0.0094054 | 0.0 | 1.92 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Other | | 0.03597 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224756 -384.98849 -384.98849 -1102.8352 -1398.1429 -714.13618 -1196.2266 -384.98849 0 224800 -385.03297 -385.03297 11.244081 49.073757 -16.377868 1.0363549 -385.03297 0 224900 -385.03572 -385.03572 -1.7100398 -7.814162 8.0322794 -5.3482368 -385.03572 0 225000 -385.03575 -385.03575 2.1036815 2.9971792 1.708113 1.6057522 -385.03575 0 225100 -385.03575 -385.03575 -8.1890059e-06 -8.1357981e-06 -8.1255655e-06 -8.3056542e-06 -385.03575 0 225200 -385.03575 -385.03575 -1.0409659e-08 -2.0074022e-08 2.1045904e-09 -1.3259545e-08 -385.03575 0 225300 -385.03575 -385.03575 -1.8993157e-10 1.1925052e-09 2.1577316e-09 -3.9200315e-09 -385.03575 0 225306 -385.03575 -385.03575 -2.0274013e-09 -2.5095289e-10 -2.0524184e-09 -3.7788325e-09 -385.03575 0 Loop time of 0.509814 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.988488327 -385.035745493 -385.035745493 Force two-norm initial, final = 2.52006 5.6235e-12 Force max component initial, final = 1.72349 4.65211e-12 Final line search alpha, max atom move = 1 4.65211e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46194 | 0.46194 | 0.46194 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097466 | 0.0097466 | 0.0097466 | 0.0 | 1.91 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.13 Other | | 0.03738 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225306 -385.09816 -385.09816 -1094.1417 -988.11545 -709.6398 -1584.6698 -385.09816 0 225400 -385.14404 -385.14404 -41.191265 -63.868555 -86.37698 26.671739 -385.14404 0 225500 -385.14427 -385.14427 -0.35503647 -0.043690244 -1.1596798 0.13826065 -385.14427 0 225600 -385.14427 -385.14427 -0.03052087 -0.018742836 0.013001626 -0.085821399 -385.14427 0 225700 -385.14427 -385.14427 -0.0080309831 -0.0084990902 -0.0082490323 -0.007344827 -385.14427 0 225800 -385.14427 -385.14427 7.5370344e-09 -1.2318438e-07 5.0896773e-07 -3.6317224e-07 -385.14427 0 225867 -385.14427 -385.14427 -4.8582886e-09 -5.355941e-09 -3.1171798e-09 -6.1017449e-09 -385.14427 0 Loop time of 0.507891 on 1 procs for 561 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.098157153 -385.144271471 -385.144271471 Force two-norm initial, final = 2.5493 1.38466e-11 Force max component initial, final = 1.95123 7.50843e-12 Final line search alpha, max atom move = 1 7.50843e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45678 | 0.45678 | 0.45678 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097024 | 0.0097024 | 0.0097024 | 0.0 | 1.91 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.12 Other | | 0.04073 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225867 -385.21616 -385.21616 -678.24572 -258.21735 -340.28547 -1436.2343 -385.21616 0 225900 -385.26865 -385.26865 -128.91333 -23.476792 -131.01949 -232.24372 -385.26865 0 226000 -385.27258 -385.27258 -2.2276404 7.2957833 -14.224195 0.24549084 -385.27258 0 226100 -385.27265 -385.27265 0.033446991 -0.39384386 0.14264886 0.35153597 -385.27265 0 226200 -385.27266 -385.27266 -0.00028326866 -0.00070106109 -0.00036369551 0.00021495062 -385.27266 0 226249 -385.27266 -385.27266 0.00036925904 0.00040075069 0.00045921621 0.00024781022 -385.27266 0 Loop time of 0.358533 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.216164885 -385.272658065 -385.272658065 Force two-norm initial, final = 1.95917 8.08193e-07 Force max component initial, final = 1.76525 5.62461e-07 Final line search alpha, max atom move = 1 5.62461e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32473 | 0.32473 | 0.32473 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067027 | 0.0067027 | 0.0067027 | 0.0 | 1.87 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.13 Other | | 0.02658 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226249 -385.38918 -385.38918 -418.80326 463.30278 -84.631062 -1635.0815 -385.38918 0 226300 -385.49308 -385.49308 16.693614 29.843535 -6.3609151 26.598222 -385.49308 0 226400 -385.5084 -385.5084 -9.5700669 -8.3722477 -28.128288 7.7903349 -385.5084 0 226500 -385.50893 -385.50893 -0.036294579 0.50766396 0.030836557 -0.64738425 -385.50893 0 226600 -385.50894 -385.50894 -0.04874445 -0.076697597 -0.04747774 -0.022058014 -385.50894 0 226700 -385.50894 -385.50894 2.1367647e-06 -2.7042686e-05 5.861001e-05 -2.515703e-05 -385.50894 0 226800 -385.50894 -385.50894 -1.9584453e-08 -3.1835921e-08 -1.164646e-08 -1.5270977e-08 -385.50894 0 226857 -385.50894 -385.50894 -4.1371147e-09 -4.9868462e-09 -7.1681613e-09 -2.5633641e-10 -385.50894 0 Loop time of 0.587442 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.389184998 -385.50893506 -385.50893506 Force two-norm initial, final = 2.19552 1.09933e-11 Force max component initial, final = 2.00361 8.72124e-12 Final line search alpha, max atom move = 1 8.72124e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51871 | 0.51871 | 0.51871 | 0.0 | 88.30 Neigh | 0.014423 | 0.014423 | 0.014423 | 0.0 | 2.46 Comm | 0.011796 | 0.011796 | 0.011796 | 0.0 | 2.01 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.11 Other | | 0.04173 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226857 -385.72352 -385.72352 -213.34857 2158.5161 -212.62463 -2585.9372 -385.72352 0 226900 -385.89362 -385.89362 -118.79163 -146.1654 -35.75756 -174.45192 -385.89362 0 227000 -385.904 -385.904 -45.692234 -50.891743 30.945141 -117.1301 -385.904 0 227100 -385.9045 -385.9045 -0.12678651 -0.44307431 0.34736103 -0.28464624 -385.9045 0 227200 -385.9045 -385.9045 -0.0019679 0.001812979 -0.00711606 -0.00060061916 -385.9045 0 227300 -385.9045 -385.9045 1.218858e-06 1.3243771e-06 1.6449493e-06 6.8724764e-07 -385.9045 0 227400 -385.9045 -385.9045 2.9738932e-09 7.2395735e-09 -3.6019506e-10 2.0423013e-09 -385.9045 0 227404 -385.9045 -385.9045 -5.2405652e-09 -5.8565886e-09 -2.6655615e-09 -7.1995454e-09 -385.9045 0 Loop time of 0.533056 on 1 procs for 547 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.723524815 -385.904501056 -385.904501056 Force two-norm initial, final = 4.20996 1.22263e-11 Force max component initial, final = 3.14944 8.8129e-12 Final line search alpha, max atom move = 1 8.8129e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46618 | 0.46618 | 0.46618 | 0.0 | 87.45 Neigh | 0.017805 | 0.017805 | 0.017805 | 0.0 | 3.34 Comm | 0.010565 | 0.010565 | 0.010565 | 0.0 | 1.98 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.12 Other | | 0.03778 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2127 ave 2127 max 2127 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: 15452 ave 15452 max 15452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15452 Ave neighs/atom = 133.207 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227404 -385.72712 -385.72712 629.96022 4286.72 153.66746 -2550.5068 -385.72712 0 227500 -386.54474 -386.54474 -103.26644 -239.09208 29.356201 -100.06346 -386.54474 0 227600 -386.56422 -386.56422 -0.1673242 2.3046307 -0.71532942 -2.0912739 -386.56422 0 227700 -386.5643 -386.5643 -0.95568585 -2.6158884 1.0427241 -1.2938932 -386.5643 0 227800 -386.5643 -386.5643 0.0030091996 -0.0029140185 0.0056824479 0.0062591694 -386.5643 0 227900 -386.5643 -386.5643 7.0995692e-07 4.7663204e-06 -1.3866887e-07 -2.4977808e-06 -386.5643 0 227968 -386.5643 -386.5643 1.8503284e-08 2.516133e-08 1.8232733e-08 1.2115788e-08 -386.5643 0 Loop time of 0.544053 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.727117437 -386.564304799 -386.564304799 Force two-norm initial, final = 6.13169 4.4442e-11 Force max component initial, final = 5.18986 2.98039e-11 Final line search alpha, max atom move = 1 2.98039e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4941 | 0.4941 | 0.4941 | 0.0 | 90.82 Neigh | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.08 Comm | 0.010108 | 0.010108 | 0.010108 | 0.0 | 1.86 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.11 Other | | 0.03871 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227968 -385.81403 -385.81403 1674.4567 3312.6262 430.92289 1279.821 -385.81403 0 228000 -386.21552 -386.21552 -19.973937 -36.254545 -10.553733 -13.113533 -386.21552 0 228100 -386.21565 -386.21565 0.92371976 1.3837544 1.071733 0.31567181 -386.21565 0 228200 -386.21565 -386.21565 0.0025537543 0.00019331263 0.0099563657 -0.0024884155 -386.21565 0 228300 -386.21565 -386.21565 -5.0526688e-05 2.5436253e-05 1.8454349e-05 -0.00019547066 -386.21565 0 228400 -386.21565 -386.21565 -9.4487268e-10 -1.6636362e-08 1.8003312e-08 -4.2015678e-09 -386.21565 0 228490 -386.21565 -386.21565 3.2341955e-09 1.120432e-08 -6.7202421e-10 -8.2970931e-10 -386.21565 0 Loop time of 0.501756 on 1 procs for 522 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.814027337 -386.215648796 -386.215648796 Force two-norm initial, final = 4.64842 1.36488e-11 Force max component initial, final = 3.9661 1.34076e-11 Final line search alpha, max atom move = 1 1.34076e-11 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45695 | 0.45695 | 0.45695 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093176 | 0.0093176 | 0.0093176 | 0.0 | 1.86 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.12 Other | | 0.03478 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228490 -383.75329 -383.75329 5356.9901 7361.8311 509.80045 8199.3388 -383.75329 0 228500 -384.27958 -384.27958 569.32828 199.01763 2772.1694 -1263.2021 -384.27958 0 228600 -384.50264 -384.50264 98.631402 204.03758 75.170816 16.685808 -384.50264 0 228700 -384.50484 -384.50484 -1.3862089 -0.12793784 -3.3803327 -0.65035628 -384.50484 0 228800 -384.50485 -384.50485 0.95743199 0.37003518 1.6581845 0.84407627 -384.50485 0 228900 -384.50485 -384.50485 0.26621316 0.26754737 0.28587394 0.24521816 -384.50485 0 229000 -384.50485 -384.50485 0.00097623318 0.0013669147 0.00076734279 0.00079444202 -384.50485 0 229100 -384.50485 -384.50485 1.8893078e-06 1.2675204e-05 -1.0546672e-05 3.5393917e-06 -384.50485 0 229200 -384.50485 -384.50485 1.4064131e-07 2.0296746e-07 6.4932244e-08 1.5402423e-07 -384.50485 0 229300 -384.50485 -384.50485 -2.1807492e-09 -1.4934515e-09 1.3824936e-09 -6.4312896e-09 -384.50485 0 229316 -384.50485 -384.50485 -2.4827933e-09 9.9766024e-10 -2.8569696e-09 -5.5890706e-09 -384.50485 0 Loop time of 0.774342 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.753286549 -384.504847215 -384.504847215 Force two-norm initial, final = 13.4916 8.01066e-12 Force max component initial, final = 9.82052 6.65888e-12 Final line search alpha, max atom move = 1 6.65888e-12 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70343 | 0.70343 | 0.70343 | 0.0 | 90.84 Neigh | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.06 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 1.91 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.11 Other | | 0.05461 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229316 -381.70206 -381.70206 5719.3051 4686.8864 735.0511 11735.978 -381.70206 0 229400 -382.9957 -382.9957 -46.622041 -118.93129 4.7409389 -25.675774 -382.9957 0 229500 -383.14539 -383.14539 19.080527 -0.55380476 87.489675 -29.694289 -383.14539 0 229600 -383.16085 -383.16085 27.020667 16.213779 94.479824 -29.631601 -383.16085 0 229700 -383.1618 -383.1618 -7.2798435 -10.533537 -0.18387799 -11.122116 -383.1618 0 229800 -383.16181 -383.16181 0.26316115 0.11701675 0.54023821 0.13222849 -383.16181 0 229900 -383.16181 -383.16181 0.38523167 -0.092584962 0.90616946 0.34211051 -383.16181 0 230000 -383.16181 -383.16181 0.082155729 -0.053423423 0.2749318 0.024958805 -383.16181 0 230100 -383.16181 -383.16181 0.0024622993 0.0059673542 -0.0016263525 0.0030458963 -383.16181 0 230200 -383.16181 -383.16181 -4.6890524e-07 -2.6904203e-05 2.449282e-05 1.0046674e-06 -383.16181 0 230300 -383.16181 -383.16181 -2.1818338e-07 -3.039584e-07 -1.9083989e-07 -1.5975184e-07 -383.16181 0 230302 -383.16181 -383.16181 -3.2526154e-08 -4.6826453e-08 -4.0063579e-08 -1.0688431e-08 -383.16181 0 Loop time of 0.9357 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.702062287 -383.16181046 -383.16181046 Force two-norm initial, final = 15.6375 8.6833e-11 Force max component initial, final = 14.1493 5.83178e-11 Final line search alpha, max atom move = 1 5.83178e-11 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84966 | 0.84966 | 0.84966 | 0.0 | 90.81 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 1.83 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.12 Other | | 0.06686 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 15204 ave 15204 max 15204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15204 Ave neighs/atom = 131.069 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230302 -381.92444 -381.92444 3619.1162 1636.8774 244.34857 8976.1225 -381.92444 0 230400 -382.27094 -382.27094 114.65971 204.34244 103.89604 35.740662 -382.27094 0 230500 -382.27189 -382.27189 -1.7948074 2.2797416 -4.4359398 -3.2282241 -382.27189 0 230600 -382.2719 -382.2719 0.10788473 0.11824868 0.12795046 0.077455039 -382.2719 0 230700 -382.2719 -382.2719 0.00091445283 -0.0096999126 0.010522951 0.0019203198 -382.2719 0 230800 -382.2719 -382.2719 1.9157067e-05 -1.0088035e-05 3.1049669e-05 3.6509567e-05 -382.2719 0 230900 -382.2719 -382.2719 -2.6835443e-10 2.5363803e-10 -6.7813059e-09 5.7226045e-09 -382.2719 0 230977 -382.2719 -382.2719 2.7621761e-09 4.5341215e-09 1.8521603e-09 1.9002467e-09 -382.2719 0 Loop time of 0.633404 on 1 procs for 675 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.924444806 -382.271901552 -382.271901552 Force two-norm initial, final = 11.4237 6.99322e-12 Force max component initial, final = 11.0507 5.62917e-12 Final line search alpha, max atom move = 1 5.62917e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54982 | 0.54982 | 0.54982 | 0.0 | 86.80 Neigh | 0.020579 | 0.020579 | 0.020579 | 0.0 | 3.25 Comm | 0.013019 | 0.013019 | 0.013019 | 0.0 | 2.06 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.11 Other | | 0.04916 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230977 -381.43809 -381.43809 3814.4281 2033.5413 460.50365 8949.2395 -381.43809 0 231000 -381.70262 -381.70262 153.12518 432.18675 -61.095332 88.284116 -381.70262 0 231100 -381.79705 -381.79705 -9.9312984 -22.406609 19.687206 -27.074491 -381.79705 0 231200 -381.79759 -381.79759 3.2714757 9.5353312 -33.746619 34.025715 -381.79759 0 231300 -381.79764 -381.79764 -6.3626378 -5.6889046 -8.4897464 -4.9092623 -381.79764 0 231400 -381.79764 -381.79764 0.30346715 -0.11273804 0.22700883 0.79613065 -381.79764 0 231500 -381.79764 -381.79764 -0.048995794 0.0036819549 -0.045280234 -0.1053891 -381.79764 0 231600 -381.79764 -381.79764 0.0069870007 0.0073250682 -0.008739039 0.022374973 -381.79764 0 231700 -381.79764 -381.79764 1.1332793e-05 -3.9248232e-05 3.9054022e-05 3.4192589e-05 -381.79764 0 231701 -381.79764 -381.79764 -0.00010667122 0.0066642323 -0.0022615421 -0.0047227038 -381.79764 0 Loop time of 0.648529 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.438089686 -381.797637417 -381.797637417 Force two-norm initial, final = 11.521 1.06479e-05 Force max component initial, final = 11.0878 8.3689e-06 Final line search alpha, max atom move = 1 8.3689e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58172 | 0.58172 | 0.58172 | 0.0 | 89.70 Neigh | 0.004451 | 0.004451 | 0.004451 | 0.0 | 0.69 Comm | 0.013166 | 0.013166 | 0.013166 | 0.0 | 2.03 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.12 Other | | 0.04828 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231701 -381.4343 -381.4343 2042.7175 563.46732 414.51823 5150.167 -381.4343 0 231800 -381.61113 -381.61113 -509.95199 -944.71692 -814.70596 229.56692 -381.61113 0 231900 -381.62343 -381.62343 24.49336 38.618624 18.165746 16.69571 -381.62343 0 232000 -381.62351 -381.62351 -2.2899766 6.6314244 -2.3499644 -11.15139 -381.62351 0 232100 -381.62351 -381.62351 0.0031983228 0.024687343 -0.012622741 -0.0024696333 -381.62351 0 232180 -381.62351 -381.62351 3.2182322e-06 -6.8685514e-06 1.1916661e-05 4.6065867e-06 -381.62351 0 Loop time of 0.447157 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.434296251 -381.623512304 -381.623512304 Force two-norm initial, final = 6.59209 2.38568e-08 Force max component initial, final = 6.44993 1.5049e-08 Final line search alpha, max atom move = 1 1.5049e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38751 | 0.38751 | 0.38751 | 0.0 | 86.66 Neigh | 0.016882 | 0.016882 | 0.016882 | 0.0 | 3.78 Comm | 0.0095472 | 0.0095472 | 0.0095472 | 0.0 | 2.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.12 Other | | 0.03261 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232180 -381.52666 -381.52666 1507.3468 1070.3736 342.06178 3109.6051 -381.52666 0 232200 -381.56726 -381.56726 99.664665 357.68966 265.79195 -324.48761 -381.56726 0 232300 -381.57906 -381.57906 -119.54361 -256.70464 -39.179748 -62.746451 -381.57906 0 232400 -381.57949 -381.57949 28.317186 30.270647 3.5208815 51.16003 -381.57949 0 232500 -381.57953 -381.57953 0.1863353 0.83766874 -0.32183473 0.043171893 -381.57953 0 232600 -381.57953 -381.57953 -0.0070015888 -0.0048953919 -0.067288958 0.051179583 -381.57953 0 232700 -381.57953 -381.57953 -0.00027338206 -0.00029585617 -0.0003105516 -0.0002137384 -381.57953 0 232800 -381.57953 -381.57953 -1.8191459e-08 -3.9018001e-08 -5.1599224e-07 5.0043587e-07 -381.57953 0 232865 -381.57953 -381.57953 -1.1935144e-08 -1.7400888e-08 -8.3934812e-09 -1.0011064e-08 -381.57953 0 Loop time of 0.639504 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.52665591 -381.579526293 -381.579526293 Force two-norm initial, final = 4.25908 3.8877e-11 Force max component initial, final = 3.92893 2.20461e-11 Final line search alpha, max atom move = 1 2.20461e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57905 | 0.57905 | 0.57905 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 1.93 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.12 Other | | 0.04723 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232865 -381.41856 -381.41856 1925.4409 2474.4641 855.65243 2446.2061 -381.41856 0 232900 -381.46528 -381.46528 193.74522 304.72161 -342.06236 618.5764 -381.46528 0 233000 -381.47384 -381.47384 -16.824646 -78.361095 18.173383 9.7137742 -381.47384 0 233100 -381.47426 -381.47426 6.6663352 7.4559036 5.6622023 6.8808995 -381.47426 0 233200 -381.47427 -381.47427 -1.0707222 -0.97816353 -1.5699815 -0.66402143 -381.47427 0 233300 -381.47427 -381.47427 -0.00039207396 -0.00041659647 -0.00068101108 -7.8614342e-05 -381.47427 0 233400 -381.47427 -381.47427 -6.7627491e-06 -7.5743995e-06 -3.751168e-06 -8.9626799e-06 -381.47427 0 233496 -381.47427 -381.47427 -5.0611664e-09 -5.5139564e-09 -9.3611096e-10 -8.7334318e-09 -381.47427 0 Loop time of 0.568256 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.418556873 -381.474268766 -381.474268766 Force two-norm initial, final = 4.58262 1.39144e-11 Force max component initial, final = 3.13736 1.10952e-11 Final line search alpha, max atom move = 1 1.10952e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51358 | 0.51358 | 0.51358 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 1.98 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.13 Other | | 0.04262 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233496 -381.117 -381.117 2160.1329 2980.0714 1361.2893 2139.0381 -381.117 0 233500 -381.13156 -381.13156 -239.56863 115.67448 -2583.5666 1749.1862 -381.13156 0 233600 -381.19454 -381.19454 -99.947688 -142.63734 -94.148446 -63.057278 -381.19454 0 233700 -381.19467 -381.19467 -0.86738289 -3.8048586 -1.0874163 2.2901262 -381.19467 0 233800 -381.19467 -381.19467 -0.058149875 -0.11388264 0.010952718 -0.071519704 -381.19467 0 233900 -381.19467 -381.19467 -7.5978965e-06 0.00010090197 -0.00039079366 0.000267098 -381.19467 0 234000 -381.19467 -381.19467 1.1928276e-08 4.5532186e-09 1.1463543e-08 1.9768066e-08 -381.19467 0 234012 -381.19467 -381.19467 2.2342082e-09 -8.3618235e-09 2.3727021e-10 1.4827178e-08 -381.19467 0 Loop time of 0.465768 on 1 procs for 516 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.117004188 -381.194666642 -381.194666642 Force two-norm initial, final = 5.03927 2.20959e-11 Force max component initial, final = 3.79466 1.89152e-11 Final line search alpha, max atom move = 1 1.89152e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42043 | 0.42043 | 0.42043 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091498 | 0.0091498 | 0.0091498 | 0.0 | 1.96 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.11 Other | | 0.03555 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234012 -380.60132 -380.60132 1964.0983 2692.0564 1455.0763 1745.1624 -380.60132 0 234100 -380.74289 -380.74289 -84.458082 194.14659 -138.76301 -308.75783 -380.74289 0 234200 -380.74684 -380.74684 -0.94405276 -0.88660658 -0.80308866 -1.142463 -380.74684 0 234300 -380.74685 -380.74685 -0.57155583 -1.6195523 -0.09414374 -0.0009714384 -380.74685 0 234400 -380.74685 -380.74685 -1.041759 -0.97837188 -1.5121463 -0.63475878 -380.74685 0 234500 -380.74685 -380.74685 -0.13193231 -0.12530035 -0.080751409 -0.18974519 -380.74685 0 234600 -380.74685 -380.74685 -0.003745199 0.025660985 -0.13289853 0.096001943 -380.74685 0 234700 -380.74685 -380.74685 0.19154586 0.17397806 0.1727679 0.22789163 -380.74685 0 234800 -380.74685 -380.74685 0.00030575258 -6.557471e-05 0.00094324573 3.9586732e-05 -380.74685 0 234853 -380.74685 -380.74685 9.1388061e-06 -3.9490631e-06 1.2893382e-05 1.8472099e-05 -380.74685 0 Loop time of 0.757419 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.601318189 -380.74684906 -380.74684906 Force two-norm initial, final = 4.68669 1.35596e-07 Force max component initial, final = 3.4435 3.31623e-08 Final line search alpha, max atom move = 1 3.31623e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68356 | 0.68356 | 0.68356 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 2.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.13 Other | | 0.05735 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234853 -380.07968 -380.07968 1877.8343 2325.3656 1463.6037 1844.5335 -380.07968 0 234900 -380.25733 -380.25733 107.2803 -103.24882 317.03072 108.05899 -380.25733 0 235000 -380.26802 -380.26802 14.778918 20.528254 -11.242386 35.050886 -380.26802 0 235100 -380.26809 -380.26809 -13.05931 -7.8646369 -26.734505 -4.5787868 -380.26809 0 235200 -380.2681 -380.2681 2.3677843 2.4543019 2.0463716 2.6026794 -380.2681 0 235300 -380.2681 -380.2681 -0.021705203 0.067037913 -0.019120093 -0.11303343 -380.2681 0 235392 -380.2681 -380.2681 0.00040327893 0.0018867705 0.0042434692 -0.0049204029 -380.2681 0 Loop time of 0.478661 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.079684083 -380.268104289 -380.268104289 Force two-norm initial, final = 4.58701 1.50772e-05 Force max component initial, final = 2.98537 6.32482e-06 Final line search alpha, max atom move = 1 6.32482e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43245 | 0.43245 | 0.43245 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009609 | 0.009609 | 0.009609 | 0.0 | 2.01 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.11 Other | | 0.03598 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235392 -379.66081 -379.66081 1706.6065 1905.1048 1266.0596 1948.6552 -379.66081 0 235400 -379.80456 -379.80456 -550.25824 -687.20929 -726.9196 -236.64584 -379.80456 0 235500 -379.84972 -379.84972 12.566188 -19.1746 -6.5465208 63.419684 -379.84972 0 235600 -379.85007 -379.85007 0.022835402 -0.010815789 0.058846678 0.020475315 -379.85007 0 235700 -379.85007 -379.85007 0.0018150241 0.0087104926 -0.015866236 0.012600816 -379.85007 0 235800 -379.85007 -379.85007 2.1320913e-06 -7.0033616e-06 6.1133237e-06 7.2863119e-06 -379.85007 0 235867 -379.85007 -379.85007 -1.6486438e-08 -3.0647003e-08 3.7138619e-09 -2.2526173e-08 -379.85007 0 Loop time of 0.434096 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.660811316 -379.850073431 -379.850073431 Force two-norm initial, final = 4.33139 4.93721e-11 Force max component initial, final = 2.50971 3.95238e-11 Final line search alpha, max atom move = 1 3.95238e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39207 | 0.39207 | 0.39207 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085216 | 0.0085216 | 0.0085216 | 0.0 | 1.96 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.12 Other | | 0.03289 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235867 -379.43087 -379.43087 1053.4488 605.4589 1054.6073 1500.2803 -379.43087 0 235900 -379.5964 -379.5964 181.10038 12.578974 272.91247 257.80969 -379.5964 0 236000 -379.61634 -379.61634 -0.043313425 -116.40116 78.086912 38.184305 -379.61634 0 236100 -379.61716 -379.61716 2.181619 -3.4916483 2.8512155 7.1852898 -379.61716 0 236200 -379.61717 -379.61717 0.0070281381 -0.0045806537 0.026368752 -0.00070368403 -379.61717 0 236300 -379.61717 -379.61717 3.2146039e-06 3.6150195e-06 3.0729953e-06 2.9557969e-06 -379.61717 0 236332 -379.61717 -379.61717 8.4011314e-07 8.2304349e-07 3.0109484e-07 1.3962011e-06 -379.61717 0 Loop time of 0.423239 on 1 procs for 465 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.430869053 -379.617166815 -379.617166815 Force two-norm initial, final = 3.16376 2.14305e-09 Force max component initial, final = 1.93707 1.80295e-09 Final line search alpha, max atom move = 1 1.80295e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38208 | 0.38208 | 0.38208 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084476 | 0.0084476 | 0.0084476 | 0.0 | 2.00 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.0321 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236332 -379.42628 -379.42628 -29.207395 -439.16994 363.21601 -11.668249 -379.42628 0 236400 -379.62252 -379.62252 -130.96971 -78.485669 -40.437139 -273.98632 -379.62252 0 236500 -379.63305 -379.63305 4.9925147 2.5524393 11.975212 0.44989298 -379.63305 0 236600 -379.63307 -379.63307 -0.031786807 -2.1790468 0.052024621 2.0316618 -379.63307 0 236700 -379.63307 -379.63307 -8.385266e-05 -0.00046464804 -0.00097861642 0.0011917065 -379.63307 0 236800 -379.63307 -379.63307 -1.1526484e-07 -1.8359974e-07 -8.6550041e-07 7.0330562e-07 -379.63307 0 236900 -379.63307 -379.63307 -1.7285498e-09 2.0589371e-09 8.2262052e-09 -1.5470792e-08 -379.63307 0 236926 -379.63307 -379.63307 -1.4830779e-09 1.7538169e-10 -1.3829177e-09 -3.2416977e-09 -379.63307 0 Loop time of 0.540928 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.426283502 -379.633070177 -379.633070177 Force two-norm initial, final = 2.00901 7.23974e-12 Force max component initial, final = 0.712115 4.18724e-12 Final line search alpha, max atom move = 1 4.18724e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49035 | 0.49035 | 0.49035 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010432 | 0.010432 | 0.010432 | 0.0 | 1.93 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.12 Other | | 0.0394 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236926 -379.65956 -379.65956 -425.45194 -880.29511 158.46515 -554.52586 -379.65956 0 237000 -379.80436 -379.80436 -25.301753 -43.417584 -31.409223 -1.0784514 -379.80436 0 237100 -379.80521 -379.80521 -1.2786224 -2.6764001 0.74307091 -1.902538 -379.80521 0 237200 -379.80524 -379.80524 0.50844506 -0.026278363 0.89888166 0.65273187 -379.80524 0 237300 -379.80525 -379.80525 -2.7463259e-06 1.7293524e-06 -1.1878114e-05 1.9097844e-06 -379.80525 0 237360 -379.80525 -379.80525 -3.3158664e-08 -2.0860296e-08 -6.3148099e-08 -1.5467598e-08 -379.80525 0 Loop time of 0.401133 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.65955762 -379.805245058 -379.805245058 Force two-norm initial, final = 2.15528 9.64383e-11 Force max component initial, final = 1.13485 8.12845e-11 Final line search alpha, max atom move = 1 8.12845e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36382 | 0.36382 | 0.36382 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077779 | 0.0077779 | 0.0077779 | 0.0 | 1.94 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.12 Other | | 0.02898 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237360 -379.96341 -379.96341 -1602.1087 -2354.1703 -335.00364 -2117.1522 -379.96341 0 237400 -380.13978 -380.13978 335.47759 272.93437 476.83916 256.65924 -380.13978 0 237500 -380.14332 -380.14332 -0.2626102 0.47315172 7.8862722 -9.1472545 -380.14332 0 237600 -380.14333 -380.14333 -0.10181022 -0.023408901 0.22352066 -0.50554241 -380.14333 0 237700 -380.14333 -380.14333 -0.030714436 0.04910532 0.097246315 -0.23849494 -380.14333 0 237800 -380.14333 -380.14333 0.0015334267 -0.0036585538 0.0010859458 0.007172888 -380.14333 0 237900 -380.14333 -380.14333 4.210617e-06 1.5478311e-05 -3.134531e-06 2.8807094e-07 -380.14333 0 237972 -380.14333 -380.14333 6.8092104e-08 7.437224e-08 -1.5393287e-07 2.8383694e-07 -380.14333 0 Loop time of 0.545565 on 1 procs for 612 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.963409314 -380.14333482 -380.14333482 Force two-norm initial, final = 4.38108 8.02194e-10 Force max component initial, final = 3.02935 3.64889e-10 Final line search alpha, max atom move = 1 3.64889e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49441 | 0.49441 | 0.49441 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010664 | 0.010664 | 0.010664 | 0.0 | 1.95 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.12 Other | | 0.03976 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237972 -380.46831 -380.46831 -1780.4969 -2346.994 -624.17693 -2370.3199 -380.46831 0 238000 -380.64074 -380.64074 -138.85648 -76.934338 -76.36199 -263.27311 -380.64074 0 238100 -380.66675 -380.66675 -8.8395336 -36.393942 -19.780574 29.655915 -380.66675 0 238200 -380.66732 -380.66732 0.51900756 -5.3738031 4.555466 2.3753598 -380.66732 0 238300 -380.66733 -380.66733 -0.63333576 -1.0155773 -0.42192639 -0.46250357 -380.66733 0 238400 -380.66733 -380.66733 -0.0001327274 -0.00015264138 -0.00029887201 5.3331189e-05 -380.66733 0 238500 -380.66733 -380.66733 -1.5614976e-07 -2.0513342e-07 -2.5465713e-08 -2.3785015e-07 -380.66733 0 238547 -380.66733 -380.66733 6.6188874e-09 7.7721605e-09 -3.6854292e-10 1.2453045e-08 -380.66733 0 Loop time of 0.529147 on 1 procs for 575 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.468305601 -380.667331073 -380.667331073 Force two-norm initial, final = 4.55126 2.03437e-11 Force max component initial, final = 3.03626 1.59399e-11 Final line search alpha, max atom move = 1 1.59399e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.478 | 0.478 | 0.478 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010985 | 0.010985 | 0.010985 | 0.0 | 2.08 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.13 Other | | 0.03934 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238547 -381.08772 -381.08772 -1824.8462 -2034.9386 -921.123 -2518.4771 -381.08772 0 238600 -381.28328 -381.28328 -173.41059 -492.23061 118.58714 -146.5883 -381.28328 0 238700 -381.31094 -381.31094 -61.923917 82.239842 -156.9856 -111.026 -381.31094 0 238800 -381.31315 -381.31315 -1.0523474 1.0354539 -1.9281422 -2.264354 -381.31315 0 238900 -381.31318 -381.31318 1.5730246 2.1444684 2.5602279 0.014377618 -381.31318 0 239000 -381.31318 -381.31318 0.018105746 0.031927589 0.016634994 0.0057546552 -381.31318 0 239100 -381.31318 -381.31318 -0.0055487847 -0.0067468954 -0.0042906835 -0.0056087751 -381.31318 0 239113 -381.31318 -381.31318 0.00017273306 -0.00016951305 0.00035874181 0.00032897042 -381.31318 0 Loop time of 0.533605 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.087720625 -381.313177269 -381.313177269 Force two-norm initial, final = 4.45141 1.23564e-06 Force max component initial, final = 3.20818 4.54191e-07 Final line search alpha, max atom move = 1 4.54191e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46608 | 0.46608 | 0.46608 | 0.0 | 87.35 Neigh | 0.017396 | 0.017396 | 0.017396 | 0.0 | 3.26 Comm | 0.011473 | 0.011473 | 0.011473 | 0.0 | 2.15 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.11 Other | | 0.03792 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239113 -381.7952 -381.7952 -2190.1839 -2414.9143 -1324.0691 -2831.5682 -381.7952 0 239200 -381.98162 -381.98162 19.358617 63.030318 74.996991 -79.951459 -381.98162 0 239300 -381.98518 -381.98518 4.870299 1.1664071 14.084871 -0.64038089 -381.98518 0 239400 -381.98522 -381.98522 -0.73899204 1.0032922 0.1369316 -3.3572 -381.98522 0 239500 -381.98522 -381.98522 0.10035633 0.10286842 0.041853941 0.15634662 -381.98522 0 239600 -381.98522 -381.98522 -0.0053325117 -0.0060734147 -0.0079470075 -0.001977113 -381.98522 0 239700 -381.98522 -381.98522 -0.012114261 -0.02689229 -0.0096418611 0.00019136686 -381.98522 0 239800 -381.98522 -381.98522 1.0303482e-05 1.342609e-05 1.9079832e-05 -1.5954757e-06 -381.98522 0 239900 -381.98522 -381.98522 -1.8624792e-10 3.0264069e-11 1.1130152e-09 -1.702023e-09 -381.98522 0 239925 -381.98522 -381.98522 1.9021033e-09 1.4123967e-09 -4.4844314e-09 8.7783447e-09 -381.98522 0 Loop time of 0.747732 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.795202032 -381.985216001 -381.985216001 Force two-norm initial, final = 5.08587 1.51792e-11 Force max component initial, final = 3.58108 1.10946e-11 Final line search alpha, max atom move = 1 1.10946e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6756 | 0.6756 | 0.6756 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 2.11 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.11 Other | | 0.05539 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239925 -382.31737 -382.31737 -2092.0602 -2227.4969 -1089.0992 -2959.5843 -382.31737 0 240000 -384.7262 -384.7262 676.83693 1595.1641 -276.97129 712.31801 -384.7262 0 240100 -385.06033 -385.06033 -132.35744 100.56632 -353.545 -144.09364 -385.06033 0 240200 -385.0654 -385.0654 12.369683 36.583384 22.027578 -21.501913 -385.0654 0 240300 -385.06562 -385.06562 0.84226287 0.85095788 0.64658231 1.0292484 -385.06562 0 240400 -385.06562 -385.06562 3.9132932e-05 -0.00094757059 0.00071578971 0.00034917967 -385.06562 0 240500 -385.06562 -385.06562 7.4967362e-08 1.6218916e-06 1.6798247e-06 -3.0768143e-06 -385.06562 0 240541 -385.06562 -385.06562 -1.1959343e-06 -2.9575403e-07 -2.2665784e-06 -1.0254704e-06 -385.06562 0 Loop time of 0.574193 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.317371605 -385.065615679 -385.065615679 Force two-norm initial, final = 4.90414 3.20004e-09 Force max component initial, final = 3.72398 2.77696e-09 Final line search alpha, max atom move = 1 2.77696e-09 Iterations, force evaluations = 616 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5009 | 0.5009 | 0.5009 | 0.0 | 87.24 Neigh | 0.019512 | 0.019512 | 0.019512 | 0.0 | 3.40 Comm | 0.012056 | 0.012056 | 0.012056 | 0.0 | 2.10 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.12 Other | | 0.04093 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15316 ave 15316 max 15316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15316 Ave neighs/atom = 132.034 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240541 -385.38207 -385.38207 -1993.1841 -2961.3224 -983.13528 -2035.0948 -385.38207 0 240600 -385.46754 -385.46754 -26.217325 -10.77206 -50.075288 -17.804628 -385.46754 0 240700 -385.4678 -385.4678 -0.81691226 1.0571899 3.3426327 -6.8505594 -385.4678 0 240800 -385.46781 -385.46781 0.0011979201 0.0017890542 -0.0013788262 0.0031835324 -385.46781 0 240900 -385.46781 -385.46781 1.3807939e-05 5.0661482e-06 3.8667442e-05 -2.3097722e-06 -385.46781 0 241000 -385.46781 -385.46781 4.6724346e-10 -3.764932e-09 4.1170384e-09 1.049624e-09 -385.46781 0 241021 -385.46781 -385.46781 3.6740695e-11 -6.3954774e-09 9.1107117e-09 -2.6050122e-09 -385.46781 0 Loop time of 0.454815 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.382072873 -385.467809609 -385.467809609 Force two-norm initial, final = 4.64929 1.41483e-11 Force max component initial, final = 3.63733 1.11475e-11 Final line search alpha, max atom move = 1 1.11475e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41224 | 0.41224 | 0.41224 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091953 | 0.0091953 | 0.0091953 | 0.0 | 2.02 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.03273 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241021 -385.6435 -385.6435 -1586.5175 -2086.3179 -636.05259 -2037.1819 -385.6435 0 241100 -385.70952 -385.70952 0.37893901 3.7314184 -0.48680783 -2.1077936 -385.70952 0 241200 -385.70955 -385.70955 0.35590432 0.35233239 -0.33615853 1.0515391 -385.70955 0 241300 -385.70955 -385.70955 0.012263323 -0.0092284678 0.025737586 0.02028085 -385.70955 0 241400 -385.70955 -385.70955 0.00049929118 0.00063751439 0.00042600721 0.00043435195 -385.70955 0 241500 -385.70955 -385.70955 5.4226881e-08 8.9439601e-08 1.2614949e-07 -5.2908441e-08 -385.70955 0 241516 -385.70955 -385.70955 -6.6570176e-10 8.9631202e-09 -2.6663695e-09 -8.293856e-09 -385.70955 0 Loop time of 0.478112 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.64349786 -385.709551005 -385.709551005 Force two-norm initial, final = 3.73848 2.00321e-11 Force max component initial, final = 2.55367 1.0954e-11 Final line search alpha, max atom move = 1 1.0954e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43414 | 0.43414 | 0.43414 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088477 | 0.0088477 | 0.0088477 | 0.0 | 1.85 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.12 Other | | 0.03448 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15276 Ave neighs/atom = 131.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241516 -385.84686 -385.84686 -1337.3876 -1871.3965 -436.24005 -1704.5263 -385.84686 0 241600 -385.93177 -385.93177 -25.049139 68.059916 -18.870613 -124.33672 -385.93177 0 241700 -385.9323 -385.9323 36.906686 50.594905 52.096262 8.0288904 -385.9323 0 241800 -385.93232 -385.93232 0.47400887 -0.32910841 1.7555389 -0.0044039129 -385.93232 0 241900 -385.93232 -385.93232 -0.36628269 -0.54462946 -0.30657824 -0.24764036 -385.93232 0 242000 -385.93232 -385.93232 0.0002403166 0.00030835749 0.00021407347 0.00019851883 -385.93232 0 242100 -385.93232 -385.93232 1.3265618e-06 3.3506323e-07 -8.5773751e-08 3.7303959e-06 -385.93232 0 242200 -385.93232 -385.93232 -1.1982152e-08 -1.1670231e-08 -7.9592469e-09 -1.6316978e-08 -385.93232 0 242283 -385.93232 -385.93232 -2.6095365e-09 -4.8148307e-09 7.608123e-10 -3.774591e-09 -385.93232 0 Loop time of 0.712755 on 1 procs for 767 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.846861782 -385.932316362 -385.932316362 Force two-norm initial, final = 3.2535 7.86739e-12 Force max component initial, final = 2.28422 5.86187e-12 Final line search alpha, max atom move = 1 5.86187e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64658 | 0.64658 | 0.64658 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 1.89 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.12 Other | | 0.05172 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 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: 15284 ave 15284 max 15284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15284 Ave neighs/atom = 131.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242283 -386.12205 -386.12205 -1040.9882 -709.35798 -492.36625 -1921.2403 -386.12205 0 242300 -386.24002 -386.24002 -1625.7331 -948.48298 -1720.9931 -2207.7234 -386.24002 0 242400 -386.3349 -386.3349 9.2491671 -251.81258 336.27137 -56.711284 -386.3349 0 242500 -386.33714 -386.33714 -2.6711968 1.380202 -4.1835315 -5.2102608 -386.33714 0 242600 -386.33715 -386.33715 -0.13500713 -0.19320244 -0.137716 -0.074102933 -386.33715 0 242700 -386.33715 -386.33715 -5.6572847e-06 -5.3048675e-06 -4.5892606e-06 -7.077726e-06 -386.33715 0 242761 -386.33715 -386.33715 8.6972224e-09 6.6528853e-09 1.4611915e-08 4.8268672e-09 -386.33715 0 Loop time of 0.456257 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.122047492 -386.337152367 -386.337152367 Force two-norm initial, final = 2.73403 2.15394e-11 Force max component initial, final = 2.3369 1.76261e-11 Final line search alpha, max atom move = 1 1.76261e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40531 | 0.40531 | 0.40531 | 0.0 | 88.83 Neigh | 0.0096087 | 0.0096087 | 0.0096087 | 0.0 | 2.11 Comm | 0.0087943 | 0.0087943 | 0.0087943 | 0.0 | 1.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.12 Other | | 0.03188 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242761 -386.70021 -386.70021 -843.09958 -704.58071 -3.8832383 -1820.8348 -386.70021 0 242800 -386.7362 -386.7362 -18.203417 -65.793925 22.778082 -11.594407 -386.7362 0 242900 -386.7374 -386.7374 14.865751 11.805164 19.95291 12.839178 -386.7374 0 243000 -386.73741 -386.73741 0.040549311 0.059573687 0.041735221 0.020339025 -386.73741 0 243066 -386.73741 -386.73741 0.031263802 0.0086344345 0.022343873 0.062813098 -386.73741 0 Loop time of 0.282825 on 1 procs for 305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.700211805 -386.737406603 -386.737406603 Force two-norm initial, final = 2.42003 9.04654e-05 Force max component initial, final = 2.19837 7.59051e-05 Final line search alpha, max atom move = 1 7.59051e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25652 | 0.25652 | 0.25652 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053895 | 0.0053895 | 0.0053895 | 0.0 | 1.91 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.12 Other | | 0.02052 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243066 -387.17236 -387.17236 -2886.8312 -2379.7588 -2383.0389 -3897.696 -387.17236 0 243100 -387.5248 -387.5248 164.01049 379.45146 219.63719 -107.05719 -387.5248 0 243200 -387.5564 -387.5564 -89.167249 30.478704 -153.61604 -144.36441 -387.5564 0 243300 -387.55705 -387.55705 2.0490105 -1.2659639 1.5567848 5.8562106 -387.55705 0 243400 -387.55716 -387.55716 1.9659908 -1.3272172 1.7811994 5.4439903 -387.55716 0 243500 -387.55716 -387.55716 -0.050904804 -0.070261894 -0.023947242 -0.058505277 -387.55716 0 243600 -387.55716 -387.55716 -0.0010549013 -0.0016062358 -0.0023612952 0.00080282699 -387.55716 0 243683 -387.55716 -387.55716 0.00072005132 0.0011031205 0.0010715707 -1.4537262e-05 -387.55716 0 Loop time of 0.591784 on 1 procs for 617 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.172363507 -387.557163057 -387.557163057 Force two-norm initial, final = 6.36647 2.88755e-06 Force max component initial, final = 4.6969 1.3173e-06 Final line search alpha, max atom move = 1 1.3173e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51791 | 0.51791 | 0.51791 | 0.0 | 87.52 Neigh | 0.021165 | 0.021165 | 0.021165 | 0.0 | 3.58 Comm | 0.011872 | 0.011872 | 0.011872 | 0.0 | 2.01 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.11 Other | | 0.04009 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2117 ave 2117 max 2117 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: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243683 -388.19708 -388.19708 -2231.1163 -395.39328 -2299.3022 -3998.6536 -388.19708 0 243700 -388.59373 -388.59373 -112.02457 -356.12421 -868.58088 888.63139 -388.59373 0 243800 -388.64727 -388.64727 29.43862 -45.374266 111.14432 22.545806 -388.64727 0 243900 -388.64784 -388.64784 0.0078020482 0.0087458933 -0.0022463122 0.016906563 -388.64784 0 243948 -388.64784 -388.64784 -2.9678632e-06 -2.404506e-05 -0.00012463537 0.00013977684 -388.64784 0 Loop time of 0.248874 on 1 procs for 265 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.197075955 -388.647838506 -388.647838506 Force two-norm initial, final = 5.75118 2.33301e-07 Force max component initial, final = 4.77982 1.67323e-07 Final line search alpha, max atom move = 1 1.67323e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22626 | 0.22626 | 0.22626 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046434 | 0.0046434 | 0.0046434 | 0.0 | 1.87 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.11 Other | | 0.01765 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15744 ave 15744 max 15744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15744 Ave neighs/atom = 135.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243948 -388.67673 -388.67673 115.03524 557.62599 -82.992475 -129.5278 -388.67673 0 244000 -388.79324 -388.79324 6.8827197 11.923954 3.3306593 5.3935453 -388.79324 0 244100 -388.79326 -388.79326 -0.0018911819 -0.0019078534 -0.0018134989 -0.0019521933 -388.79326 0 244197 -388.79326 -388.79326 -7.6653701e-09 -6.2879682e-09 -3.38725e-09 -1.3320892e-08 -388.79326 0 Loop time of 0.230026 on 1 procs for 249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.676727524 -388.793256642 -388.793256642 Force two-norm initial, final = 1.31588 2.0693e-11 Force max component initial, final = 0.663352 1.58481e-11 Final line search alpha, max atom move = 1 1.58481e-11 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20931 | 0.20931 | 0.20931 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042808 | 0.0042808 | 0.0042808 | 0.0 | 1.86 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.12 Other | | 0.01612 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244197 -387.47139 -387.47139 3063.2904 2904.1769 3426.1002 2859.594 -387.47139 0 244200 -387.51126 -387.51126 4864.1967 6950.9546 2835.8533 4805.7824 -387.51126 0 244300 -387.70084 -387.70084 -0.25994957 -3.1113771 1.0372619 1.2942665 -387.70084 0 244400 -387.70085 -387.70085 -0.49194812 0.39626469 -1.1455038 -0.72660528 -387.70085 0 244500 -387.70085 -387.70085 -0.072973601 -0.10691672 -0.075445573 -0.036558507 -387.70085 0 244553 -387.70085 -387.70085 -8.0597694e-05 0.0035363419 -0.0044417913 0.00066365624 -387.70085 0 Loop time of 0.329679 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.471391203 -387.700847362 -387.700847362 Force two-norm initial, final = 6.50982 1.19002e-05 Force max component initial, final = 4.07458 5.29331e-06 Final line search alpha, max atom move = 1 5.29331e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2957 | 0.2957 | 0.2957 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098438 | 0.0098438 | 0.0098438 | 0.0 | 2.99 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.11 Other | | 0.02369 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244553 -385.45842 -385.45842 6715.5916 6949.2711 6183.9485 7013.5551 -385.45842 0 244600 -386.06145 -386.06145 -51.278408 -29.637392 5.8707045 -130.06854 -386.06145 0 244700 -386.06295 -386.06295 0.35088551 4.9038803 -3.0341213 -0.81710248 -386.06295 0 244800 -386.06296 -386.06296 -0.18942026 -0.39564463 -0.43086073 0.25824459 -386.06296 0 244900 -386.06296 -386.06296 -0.165605 -0.17720394 -0.11899907 -0.20061199 -386.06296 0 245000 -386.06296 -386.06296 -2.6063556e-06 2.2136023e-05 -6.3585189e-05 3.3630099e-05 -386.06296 0 245005 -386.06296 -386.06296 0.00050318959 0.00046706734 0.00056718789 0.00047531353 -386.06296 0 Loop time of 0.417129 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.458423838 -386.0629565 -386.0629565 Force two-norm initial, final = 14.1231 1.05113e-06 Force max component initial, final = 8.3674 6.82596e-07 Final line search alpha, max atom move = 1 6.82596e-07 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36794 | 0.36794 | 0.36794 | 0.0 | 88.21 Neigh | 0.0070477 | 0.0070477 | 0.0070477 | 0.0 | 1.69 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 2.98 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.11 Other | | 0.02916 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15736 ave 15736 max 15736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15736 Ave neighs/atom = 135.655 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245005 -383.93948 -383.93948 7020.1904 5877.6813 5939.9254 9242.9646 -383.93948 0 245100 -384.7547 -384.7547 -14.833809 20.563489 -2.4619631 -62.602952 -384.7547 0 245200 -384.76032 -384.76032 6.0145798 5.2987783 5.377504 7.3674572 -384.76032 0 245300 -384.76039 -384.76039 -0.36904913 -0.53938276 -0.34204467 -0.22571996 -384.76039 0 245400 -384.76039 -384.76039 0.0017959536 0.0024531777 0.00013093039 0.0028037527 -384.76039 0 245500 -384.76039 -384.76039 8.3344835e-08 2.3491237e-07 -1.3062853e-07 1.4575067e-07 -384.76039 0 245600 -384.76039 -384.76039 -3.7763826e-09 -1.5304697e-09 -4.8840719e-09 -4.9146063e-09 -384.76039 0 245611 -384.76039 -384.76039 2.7024961e-09 1.8689312e-09 5.2034988e-10 5.7182072e-09 -384.76039 0 Loop time of 0.561301 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.939483585 -384.760387149 -384.760387149 Force two-norm initial, final = 15.2665 8.1664e-12 Force max component initial, final = 11.1207 6.85314e-12 Final line search alpha, max atom move = 1 6.85314e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50973 | 0.50973 | 0.50973 | 0.0 | 90.81 Neigh | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.07 Comm | 0.010637 | 0.010637 | 0.010637 | 0.0 | 1.90 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.12 Other | | 0.03977 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245611 -383.36658 -383.36658 5186.0621 3940.1228 3619.9648 7998.0985 -383.36658 0 245700 -383.80455 -383.80455 46.522592 194.66565 -84.4303 29.332423 -383.80455 0 245800 -383.91374 -383.91374 -41.526676 324.24198 -329.63396 -119.18805 -383.91374 0 245900 -383.91749 -383.91749 -3.1124054 -19.695991 11.635614 -1.2768386 -383.91749 0 246000 -383.91762 -383.91762 -1.5494936 -2.9297473 -2.2844217 0.56568814 -383.91762 0 246100 -383.91762 -383.91762 0.020266626 0.027250824 0.02846972 0.0050793338 -383.91762 0 246136 -383.91762 -383.91762 0.017032163 0.013825183 0.014765845 0.022505462 -383.91762 0 Loop time of 0.490957 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.366581435 -383.917618845 -383.917618845 Force two-norm initial, final = 11.9236 3.97382e-05 Force max component initial, final = 9.7294 2.73314e-05 Final line search alpha, max atom move = 1 2.73314e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43618 | 0.43618 | 0.43618 | 0.0 | 88.84 Neigh | 0.0079994 | 0.0079994 | 0.0079994 | 0.0 | 1.63 Comm | 0.0098555 | 0.0098555 | 0.0098555 | 0.0 | 2.01 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.03625 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246136 -383.22382 -383.22382 3606.5011 2867.2607 2319.527 5632.7156 -383.22382 0 246200 -383.44767 -383.44767 -206.0317 -209.0149 -140.601 -268.4792 -383.44767 0 246300 -383.45133 -383.45133 -11.59787 -14.542535 -4.8346134 -15.416461 -383.45133 0 246400 -383.45134 -383.45134 0.022421807 0.025384564 0.075539738 -0.033658881 -383.45134 0 246500 -383.45134 -383.45134 0.004711462 0.0096628005 -0.017851615 0.0223232 -383.45134 0 246590 -383.45134 -383.45134 -1.243277e-08 -1.8273868e-07 5.7834686e-07 -4.329065e-07 -383.45134 0 Loop time of 0.41718 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.223816073 -383.451335138 -383.451335138 Force two-norm initial, final = 8.44428 1.87282e-09 Force max component initial, final = 6.95018 7.19323e-10 Final line search alpha, max atom move = 1 7.19323e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37177 | 0.37177 | 0.37177 | 0.0 | 89.12 Neigh | 0.0059059 | 0.0059059 | 0.0059059 | 0.0 | 1.42 Comm | 0.0085299 | 0.0085299 | 0.0085299 | 0.0 | 2.04 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.11 Other | | 0.03043 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 15176 ave 15176 max 15176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15176 Ave neighs/atom = 130.828 Neighbor list builds = 14 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246590 -382.91896 -382.91896 2685.5472 1971.2874 1412.1567 4673.1976 -382.91896 0 246600 -383.00988 -383.00988 -531.51527 -342.81385 -633.44468 -618.28729 -383.00988 0 246700 -383.08027 -383.08027 -9.0457967 7.5839786 -19.48814 -15.233229 -383.08027 0 246800 -383.08147 -383.08147 -10.941078 -7.962191 -28.709573 3.8485301 -383.08147 0 246900 -383.08151 -383.08151 0.095119367 0.70211435 -0.50455511 0.087798862 -383.08151 0 247000 -383.08151 -383.08151 0.0030614859 -0.0032660614 -0.003811989 0.016262508 -383.08151 0 247100 -383.08151 -383.08151 3.6807798e-05 0.00015535217 0.0001454248 -0.00019035357 -383.08151 0 247175 -383.08151 -383.08151 1.0860608e-07 1.0500611e-07 1.0917448e-07 1.1163764e-07 -383.08151 0 Loop time of 0.534725 on 1 procs for 585 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.918964593 -383.081505904 -383.081505904 Force two-norm initial, final = 6.63546 2.86016e-10 Force max component initial, final = 5.80751 1.38643e-10 Final line search alpha, max atom move = 1 1.38643e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48423 | 0.48423 | 0.48423 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010392 | 0.010392 | 0.010392 | 0.0 | 1.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.03935 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15044 ave 15044 max 15044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15044 Ave neighs/atom = 129.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247175 -382.44913 -382.44913 2738.1579 3186.9489 908.96681 4118.558 -382.44913 0 247200 -382.57268 -382.57268 165.35348 1985.2683 -875.07949 -614.12841 -382.57268 0 247300 -382.62592 -382.62592 -37.709695 66.165812 -185.19495 5.900059 -382.62592 0 247400 -382.62837 -382.62837 -4.3013844 5.6717527 -19.301026 0.72511972 -382.62837 0 247500 -382.62838 -382.62838 0.0080585282 0.013785311 0.0050170265 0.0053732469 -382.62838 0 247539 -382.62838 -382.62838 0.002108329 -0.026404004 0.036553689 -0.0038246986 -382.62838 0 Loop time of 0.334714 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.449132335 -382.628382142 -382.628382142 Force two-norm initial, final = 6.66845 5.71302e-05 Force max component initial, final = 5.14728 4.59836e-05 Final line search alpha, max atom move = 1 4.59836e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30015 | 0.30015 | 0.30015 | 0.0 | 89.67 Neigh | 0.0022287 | 0.0022287 | 0.0022287 | 0.0 | 0.67 Comm | 0.0068114 | 0.0068114 | 0.0068114 | 0.0 | 2.03 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.12 Other | | 0.02506 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15020 ave 15020 max 15020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15020 Ave neighs/atom = 129.483 Neighbor list builds = 6 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247539 -381.76122 -381.76122 2436.8366 3582.6353 464.51626 3263.3582 -381.76122 0 247600 -381.95379 -381.95379 -53.265541 -96.272322 -30.956399 -32.567903 -381.95379 0 247700 -381.98371 -381.98371 74.632666 73.455283 100.07303 50.369685 -381.98371 0 247800 -381.98427 -381.98427 3.163094 11.48993 -7.1088089 5.1081607 -381.98427 0 247900 -381.98429 -381.98429 0.41905055 0.18701908 0.66076967 0.40936291 -381.98429 0 248000 -381.98429 -381.98429 -0.019190851 -0.068932152 -0.037130636 0.048490234 -381.98429 0 248100 -381.98429 -381.98429 0.0027126531 -0.0054594381 0.0095536616 0.0040437357 -381.98429 0 248171 -381.98429 -381.98429 -4.0312765e-05 0.0002186198 -0.0017742591 0.001434701 -381.98429 0 Loop time of 0.601941 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.761221053 -381.984286852 -381.984286852 Force two-norm initial, final = 6.25662 3.17362e-06 Force max component initial, final = 4.50404 2.24334e-06 Final line search alpha, max atom move = 1 2.24334e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52498 | 0.52498 | 0.52498 | 0.0 | 87.21 Neigh | 0.016674 | 0.016674 | 0.016674 | 0.0 | 2.77 Comm | 0.012284 | 0.012284 | 0.012284 | 0.0 | 2.04 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.11 Other | | 0.04722 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248171 -380.97325 -380.97325 2590.305 3745.4387 448.3452 3577.131 -380.97325 0 248200 -381.18884 -381.18884 457.52158 1048.1331 191.75045 132.68117 -381.18884 0 248300 -381.23059 -381.23059 -1.5143173 161.5525 -202.29505 36.199595 -381.23059 0 248400 -381.23134 -381.23134 -2.0526457 -6.7530753 7.3336225 -6.7384843 -381.23134 0 248500 -381.23135 -381.23135 -0.12262109 -0.89472579 0.6733615 -0.14649898 -381.23135 0 248600 -381.23135 -381.23135 -0.0096876088 -0.011748626 -0.0098354197 -0.0074787804 -381.23135 0 248700 -381.23135 -381.23135 -8.0946634e-08 -4.1551377e-08 -5.6876129e-07 3.6747276e-07 -381.23135 0 248800 -381.23135 -381.23135 3.3339817e-09 6.2717552e-09 -1.8609725e-09 5.5911622e-09 -381.23135 0 248814 -381.23135 -381.23135 -5.9145105e-10 -2.2545051e-09 6.8982056e-10 -2.0966858e-10 -381.23135 0 Loop time of 0.576214 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.973246633 -381.231347942 -381.231347942 Force two-norm initial, final = 6.84398 5.63935e-12 Force max component initial, final = 4.73535 2.86328e-12 Final line search alpha, max atom move = 1 2.86328e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52097 | 0.52097 | 0.52097 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 1.98 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.12 Other | | 0.04302 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248814 -380.19433 -380.19433 2587.8068 3086.6191 454.58049 4222.2207 -380.19433 0 248900 -380.48741 -380.48741 -208.91826 -171.54984 -267.9843 -187.22063 -380.48741 0 249000 -380.49187 -380.49187 -2.2514043 -1.4881144 1.862674 -7.1287726 -380.49187 0 249100 -380.49192 -380.49192 -1.5896178 -2.7509226 -2.6737789 0.655848 -380.49192 0 249200 -380.49193 -380.49193 -0.32026107 -0.32033298 0.75330816 -1.3937584 -380.49193 0 249300 -380.49193 -380.49193 -0.30599933 -0.09035296 -0.29037506 -0.53726996 -380.49193 0 249400 -380.49193 -380.49193 -0.0075417376 -0.016790118 0.010033841 -0.015868936 -380.49193 0 249500 -380.49193 -380.49193 -0.0056263772 -0.0070924176 -0.01321869 0.0034319763 -380.49193 0 249600 -380.49193 -380.49193 1.7870108e-05 -6.1156186e-06 5.4782895e-05 4.9430486e-06 -380.49193 0 249700 -380.49193 -380.49193 -9.4311757e-09 -1.5639307e-08 2.313576e-09 -1.4967796e-08 -380.49193 0 249722 -380.49193 -380.49193 -3.3027131e-09 -2.1388456e-09 1.3363173e-10 -7.9029253e-09 -380.49193 0 Loop time of 0.825805 on 1 procs for 908 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.194332818 -380.491926214 -380.491926214 Force two-norm initial, final = 7.08076 1.20884e-11 Force max component initial, final = 5.36573 1.00522e-11 Final line search alpha, max atom move = 1 1.00522e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7402 | 0.7402 | 0.7402 | 0.0 | 89.63 Neigh | 0.0049846 | 0.0049846 | 0.0049846 | 0.0 | 0.60 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 2.04 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.13 Other | | 0.0625 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249722 -379.72498 -379.72498 2415.7499 2801.5946 348.49135 4097.1636 -379.72498 0 249800 -379.97697 -379.97697 -23.829034 421.81365 -97.425387 -395.87537 -379.97697 0 249900 -379.98757 -379.98757 27.364313 3.2433558 38.269532 40.580052 -379.98757 0 250000 -379.98763 -379.98763 -0.29799017 -0.27861381 -1.3972776e-05 -0.61534273 -379.98763 0 250100 -379.98763 -379.98763 0.00036497207 -0.007054812 -0.011211186 0.019360914 -379.98763 0 250200 -379.98763 -379.98763 5.0492025e-06 5.8260087e-05 -1.2689346e-06 -4.1843545e-05 -379.98763 0 250300 -379.98763 -379.98763 1.3502485e-07 2.0790241e-07 9.4883223e-08 1.0228891e-07 -379.98763 0 250321 -379.98763 -379.98763 1.8568648e-08 2.6820014e-08 1.7032359e-08 1.1853571e-08 -379.98763 0 Loop time of 0.533489 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.724982008 -379.987629846 -379.987629846 Force two-norm initial, final = 6.80945 4.84735e-11 Force max component initial, final = 5.23996 3.44641e-11 Final line search alpha, max atom move = 1 3.44641e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48167 | 0.48167 | 0.48167 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 1.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.12 Other | | 0.04048 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250321 -379.50718 -379.50718 1029.4221 601.4277 -18.3604 2505.1989 -379.50718 0 250400 -379.68509 -379.68509 207.54595 432.67887 246.77258 -56.813585 -379.68509 0 250500 -379.6878 -379.6878 5.3803338 -2.0769939 3.9058897 14.312106 -379.6878 0 250600 -379.68781 -379.68781 0.18339174 0.095205335 0.35663055 0.098339335 -379.68781 0 250700 -379.68781 -379.68781 0.072538564 0.068469353 0.11328669 0.035859648 -379.68781 0 250800 -379.68781 -379.68781 4.704039e-05 0.00013357996 0.00038115731 -0.00037361611 -379.68781 0 250900 -379.68781 -379.68781 3.4260501e-06 1.8079138e-06 5.6253526e-06 2.8448839e-06 -379.68781 0 251000 -379.68781 -379.68781 -2.655242e-09 -3.1665629e-09 -1.8839831e-09 -2.91518e-09 -379.68781 0 251002 -379.68781 -379.68781 -4.0095886e-10 1.650776e-09 -7.3580543e-09 4.5044017e-09 -379.68781 0 Loop time of 0.611411 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.507180739 -379.687805048 -379.687805048 Force two-norm initial, final = 3.91658 1.16425e-11 Force max component initial, final = 3.22176 9.4839e-12 Final line search alpha, max atom move = 1 9.4839e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55202 | 0.55202 | 0.55202 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012271 | 0.012271 | 0.012271 | 0.0 | 2.01 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.13 Other | | 0.04622 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251002 -379.41595 -379.41595 248.03 -178.1372 -482.55549 1404.7827 -379.41595 0 251100 -379.605 -379.605 -116.51682 2.4839263 -27.955361 -324.07901 -379.605 0 251200 -379.60719 -379.60719 4.3166858 3.4363175 4.5985165 4.9152235 -379.60719 0 251300 -379.60729 -379.60729 -1.6021312 -1.1667341 -2.5795947 -1.0600649 -379.60729 0 251400 -379.6073 -379.6073 -0.3931433 -0.47088135 -0.81232666 0.10377811 -379.6073 0 251500 -379.6073 -379.6073 -0.02495308 -0.0096229071 -0.034621544 -0.030614788 -379.6073 0 251600 -379.6073 -379.6073 -0.0042271992 -0.0029681401 -0.007937886 -0.0017755714 -379.6073 0 251661 -379.6073 -379.6073 0.00034768008 -0.00052694557 0.0026710943 -0.0011011085 -379.6073 0 Loop time of 0.626372 on 1 procs for 659 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.415948529 -379.607297247 -379.607297247 Force two-norm initial, final = 2.76776 3.85547e-06 Force max component initial, final = 1.81162 3.45091e-06 Final line search alpha, max atom move = 1 3.45091e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56579 | 0.56579 | 0.56579 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012028 | 0.012028 | 0.012028 | 0.0 | 1.92 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.12 Other | | 0.0477 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251661 -379.56639 -379.56639 -694.22324 -946.99663 -848.87691 -286.79617 -379.56639 0 251700 -379.72035 -379.72035 -108.79569 -32.960425 -203.74498 -89.681664 -379.72035 0 251800 -379.72491 -379.72491 -52.350351 -63.098483 -2.6730613 -91.279509 -379.72491 0 251900 -379.7251 -379.7251 6.1080384 5.6859028 11.043554 1.5946582 -379.7251 0 252000 -379.72512 -379.72512 -0.22245985 -0.72444283 -0.16892248 0.22598576 -379.72512 0 252100 -379.72512 -379.72512 -0.061740733 -0.09146827 -0.1415859 0.047831971 -379.72512 0 252176 -379.72512 -379.72512 -0.00064455555 0.0012920363 -0.00050926576 -0.0027164372 -379.72512 0 Loop time of 0.475103 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.566390015 -379.725121724 -379.725121724 Force two-norm initial, final = 2.4019 3.97883e-06 Force max component initial, final = 1.22345 3.5071e-06 Final line search alpha, max atom move = 1 3.5071e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42737 | 0.42737 | 0.42737 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094781 | 0.0094781 | 0.0094781 | 0.0 | 1.99 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.16 Other | | 0.03739 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252176 -379.84749 -379.84749 -1337.2326 -2038.3626 -983.13487 -990.2005 -379.84749 0 252200 -380.0099 -380.0099 -343.92021 -537.61066 -456.46505 -37.68493 -380.0099 0 252300 -380.01451 -380.01451 3.3891592 -1.7418178 6.306719 5.6025763 -380.01451 0 252400 -380.01459 -380.01459 2.1226066 3.7349759 2.5567929 0.076050921 -380.01459 0 252500 -380.01459 -380.01459 0.19349003 0.30422813 0.22571668 0.050525291 -380.01459 0 252600 -380.01459 -380.01459 0.0012115711 0.0011539271 0.0013094861 0.0011713002 -380.01459 0 252700 -380.01459 -380.01459 6.4710926e-06 6.3642725e-06 7.9958445e-06 5.0531607e-06 -380.01459 0 252800 -380.01459 -380.01459 3.5267056e-09 3.0367646e-09 4.4257383e-09 3.117614e-09 -380.01459 0 252801 -380.01459 -380.01459 1.5555029e-10 -1.3805376e-09 -5.0069078e-09 6.8540963e-09 -380.01459 0 Loop time of 0.566425 on 1 procs for 625 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.847485666 -380.014587871 -380.014587871 Force two-norm initial, final = 3.53255 1.17818e-11 Force max component initial, final = 2.63277 8.84625e-12 Final line search alpha, max atom move = 1 8.84625e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51292 | 0.51292 | 0.51292 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010994 | 0.010994 | 0.010994 | 0.0 | 1.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.13 Other | | 0.04166 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252801 -380.24542 -380.24542 -1500.0524 -1787.2963 -1276.816 -1436.0449 -380.24542 0 252900 -380.41872 -380.41872 -35.470444 -68.266935 -98.131377 59.986981 -380.41872 0 253000 -380.42342 -380.42342 -5.569641 -8.2296262 2.575711 -11.055008 -380.42342 0 253100 -380.42352 -380.42352 1.9534348 0.53074847 1.1883705 4.1411856 -380.42352 0 253200 -380.42352 -380.42352 -0.51224438 -0.83462444 -0.57907227 -0.12303641 -380.42352 0 253300 -380.42352 -380.42352 0.026339105 0.034804719 0.023524168 0.020688427 -380.42352 0 253400 -380.42352 -380.42352 -0.0082634074 -0.0045470386 -0.0097439482 -0.010499235 -380.42352 0 253500 -380.42352 -380.42352 0.0027770244 0.0058284692 0.0010009977 0.0015016063 -380.42352 0 253600 -380.42352 -380.42352 -2.6801869e-07 -2.9458779e-07 -4.3483881e-08 -4.659844e-07 -380.42352 0 253638 -380.42352 -380.42352 -1.962887e-07 -2.8569448e-07 -2.1985445e-07 -8.3317163e-08 -380.42352 0 Loop time of 0.757092 on 1 procs for 837 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.245421319 -380.42352104 -380.42352104 Force two-norm initial, final = 3.60178 4.82953e-10 Force max component initial, final = 2.30215 3.66405e-10 Final line search alpha, max atom move = 1 3.66405e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68634 | 0.68634 | 0.68634 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014591 | 0.014591 | 0.014591 | 0.0 | 1.93 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.13 Other | | 0.05502 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253638 -380.72756 -380.72756 -1684.2972 -2177.3663 -1531.7174 -1343.808 -380.72756 0 253700 -380.91433 -380.91433 65.695198 131.6031 76.218391 -10.735895 -380.91433 0 253800 -380.93565 -380.93565 44.058933 97.686551 -34.67499 69.165239 -380.93565 0 253900 -380.93632 -380.93632 0.23231485 0.68702368 0.4858633 -0.47594245 -380.93632 0 254000 -380.93632 -380.93632 -0.01340837 -0.067322315 0.044195227 -0.017098021 -380.93632 0 254100 -380.93632 -380.93632 0.00024222957 -0.00067677928 0.0026505005 -0.0012470325 -380.93632 0 254200 -380.93632 -380.93632 0.0001745094 0.00018257699 0.00024942589 9.1525327e-05 -380.93632 0 254300 -380.93632 -380.93632 -1.7396483e-07 4.4010251e-06 -5.2797678e-06 3.5684823e-07 -380.93632 0 254400 -380.93632 -380.93632 -1.1674149e-08 -2.8560371e-08 2.2481002e-09 -8.7101746e-09 -380.93632 0 254424 -380.93632 -380.93632 -3.5500708e-09 -2.107739e-09 -1.0791217e-08 2.2487431e-09 -380.93632 0 Loop time of 0.721351 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.727555337 -380.936319688 -380.936319688 Force two-norm initial, final = 3.99085 1.46178e-11 Force max component initial, final = 2.79143 1.37511e-11 Final line search alpha, max atom move = 1 1.37511e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64184 | 0.64184 | 0.64184 | 0.0 | 88.98 Neigh | 0.0090961 | 0.0090961 | 0.0090961 | 0.0 | 1.26 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 2.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.12 Other | | 0.05447 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254424 -381.2875 -381.2875 -2283.969 -3089.8919 -1786.6095 -1975.4055 -381.2875 0 254500 -381.53238 -381.53238 360.45447 -274.59849 1088.2772 267.68473 -381.53238 0 254600 -384.46926 -384.46926 -199.06069 -646.3564 -50.699886 99.874217 -384.46926 0 254700 -384.48809 -384.48809 9.7940038 6.5178553 5.576974 17.287182 -384.48809 0 254800 -384.4881 -384.4881 -0.0075220477 -0.011369875 -0.011319982 0.00012371424 -384.4881 0 254835 -384.4881 -384.4881 0.00033103853 8.9271101e-05 0.00046020427 0.00044364023 -384.4881 0 Loop time of 0.399017 on 1 procs for 411 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.287496394 -384.48810077 -384.48810077 Force two-norm initial, final = 5.26726 1.09545e-06 Force max component initial, final = 3.93519 5.67798e-07 Final line search alpha, max atom move = 1 5.67798e-07 Iterations, force evaluations = 411 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3396 | 0.3396 | 0.3396 | 0.0 | 85.11 Neigh | 0.019599 | 0.019599 | 0.019599 | 0.0 | 4.91 Comm | 0.010091 | 0.010091 | 0.010091 | 0.0 | 2.53 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.12 Other | | 0.02918 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15216 ave 15216 max 15216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15216 Ave neighs/atom = 131.172 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254835 -384.66997 -384.66997 -1494.8943 -2114.4108 -1349.9623 -1020.3099 -384.66997 0 254900 -384.75512 -384.75512 -1.1426622 79.866923 -7.1859717 -76.108938 -384.75512 0 255000 -384.75712 -384.75712 1.789463 1.0698759 2.4424965 1.8560165 -384.75712 0 255100 -384.75712 -384.75712 0.0012052553 0.013517629 -0.0066256234 -0.0032762394 -384.75712 0 255200 -384.75712 -384.75712 1.337999e-06 -1.6578487e-05 1.2163832e-05 8.428651e-06 -384.75712 0 255296 -384.75712 -384.75712 -1.2242634e-09 -2.0087769e-09 2.2889835e-11 -1.6869033e-09 -384.75712 0 Loop time of 0.416971 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.669966433 -384.757121794 -384.757121794 Force two-norm initial, final = 3.45033 5.09161e-12 Force max component initial, final = 2.61684 2.48449e-12 Final line search alpha, max atom move = 1 2.48449e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37805 | 0.37805 | 0.37805 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007966 | 0.007966 | 0.007966 | 0.0 | 1.91 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.12 Other | | 0.03038 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255296 -384.82548 -384.82548 -1047.558 -1436.9528 -764.00346 -941.71785 -384.82548 0 255300 -384.86136 -384.86136 -1136.8413 317.90003 -1060.7905 -2667.6333 -384.86136 0 255400 -384.89003 -384.89003 2.7890098 -3.0438185 15.15897 -3.7481224 -384.89003 0 255500 -384.89067 -384.89067 -0.50146673 -1.1556953 -0.63122639 0.28252144 -384.89067 0 255600 -384.89067 -384.89067 -0.26054383 -0.1153396 -0.513877 -0.15241488 -384.89067 0 255700 -384.89067 -384.89067 0.011075314 0.018789936 -0.0053284445 0.019764449 -384.89067 0 255799 -384.89067 -384.89067 -1.7607239e-07 1.7425219e-08 4.0178558e-07 -9.4742798e-07 -384.89067 0 Loop time of 0.469829 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.82548118 -384.890668629 -384.890668629 Force two-norm initial, final = 2.41863 1.9222e-09 Force max component initial, final = 1.77464 1.16823e-09 Final line search alpha, max atom move = 1 1.16823e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42657 | 0.42657 | 0.42657 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088625 | 0.0088625 | 0.0088625 | 0.0 | 1.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.12 Other | | 0.03371 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255799 -384.93414 -384.93414 -884.95321 -1034.328 -351.34418 -1269.1874 -384.93414 0 255800 -384.93502 -384.93502 151.20299 120.406 435.9435 -102.74054 -384.93502 0 255900 -384.98464 -384.98464 3.4400353 -23.981712 227.30349 -193.00167 -384.98464 0 256000 -384.98565 -384.98565 0.57084691 4.2333073 1.0705972 -3.5913638 -384.98565 0 256100 -384.98566 -384.98566 0.28792124 1.1181349 -0.67141035 0.41703914 -384.98566 0 256200 -384.98566 -384.98566 0.0009913596 -0.0079922974 0.010838938 0.00012743858 -384.98566 0 256300 -384.98566 -384.98566 3.2139843e-05 -6.7458598e-05 -0.00033929423 0.00050317236 -384.98566 0 256400 -384.98566 -384.98566 4.078162e-07 -2.3471887e-06 7.540641e-06 -3.9700037e-06 -384.98566 0 256460 -384.98566 -384.98566 1.908192e-09 1.587848e-10 -1.0016158e-08 1.558195e-08 -384.98566 0 Loop time of 0.605274 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.934144281 -384.985656457 -384.985656457 Force two-norm initial, final = 2.15808 1.24285e-10 Force max component initial, final = 1.56548 2.81753e-11 Final line search alpha, max atom move = 1 2.81753e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54759 | 0.54759 | 0.54759 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011895 | 0.011895 | 0.011895 | 0.0 | 1.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.11 Other | | 0.04498 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256460 -385.06287 -385.06287 -417.12929 -223.63755 -210.07476 -817.67556 -385.06287 0 256500 -385.09981 -385.09981 56.241444 -65.945174 42.853608 191.8159 -385.09981 0 256600 -385.10334 -385.10334 25.966738 69.258256 13.296826 -4.6548671 -385.10334 0 256700 -385.10351 -385.10351 -1.5243984 4.554102 -5.0324496 -4.0948475 -385.10351 0 256800 -385.10351 -385.10351 0.27747862 0.12141618 0.82262567 -0.11160598 -385.10351 0 256900 -385.10351 -385.10351 -0.0054958261 -0.019475924 0.0046915724 -0.0017031268 -385.10351 0 257000 -385.10351 -385.10351 -4.8048479e-07 2.1134472e-06 1.3593296e-05 -1.7148198e-05 -385.10351 0 257100 -385.10351 -385.10351 -4.4426317e-09 5.5942718e-09 -1.3684861e-08 -5.2373057e-09 -385.10351 0 257161 -385.10351 -385.10351 -1.2231404e-09 -3.773339e-09 2.3917461e-09 -2.2878282e-09 -385.10351 0 Loop time of 0.662574 on 1 procs for 701 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.062869121 -385.103510299 -385.103510299 Force two-norm initial, final = 1.23731 6.68638e-12 Force max component initial, final = 1.00751 4.64783e-12 Final line search alpha, max atom move = 1 4.64783e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59868 | 0.59868 | 0.59868 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 1.92 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.12 Other | | 0.05023 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257161 -385.20676 -385.20676 -54.771288 186.51572 215.12629 -565.95588 -385.20676 0 257200 -385.24759 -385.24759 161.55674 86.54008 53.102821 345.02732 -385.24759 0 257300 -385.25105 -385.25105 2.5590821 2.820287 2.1730048 2.6839544 -385.25105 0 257400 -385.25106 -385.25106 -1.1204745 -2.5185854 1.0904809 -1.933319 -385.25106 0 257500 -385.25106 -385.25106 -0.01527008 -0.011911353 0.00044171236 -0.034340598 -385.25106 0 257600 -385.25106 -385.25106 -2.3194164e-06 1.2902755e-07 -7.0388955e-06 -4.838118e-08 -385.25106 0 Loop time of 0.411246 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.206763114 -385.251059383 -385.251059383 Force two-norm initial, final = 0.982782 2.42436e-08 Force max component initial, final = 0.697045 8.66592e-09 Final line search alpha, max atom move = 1 8.66592e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37385 | 0.37385 | 0.37385 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077045 | 0.0077045 | 0.0077045 | 0.0 | 1.87 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.11 Other | | 0.02915 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257600 -385.35261 -385.35261 -162.43823 765.51252 -26.020459 -1226.8068 -385.35261 0 257700 -385.40211 -385.40211 67.573159 42.600762 87.920045 72.19867 -385.40211 0 257800 -385.40253 -385.40253 -1.3200666 -0.064650401 -0.78018776 -3.1153616 -385.40253 0 257900 -385.40253 -385.40253 -0.32977858 -0.11401412 -0.96164752 0.086325903 -385.40253 0 258000 -385.40253 -385.40253 0.074651666 0.040228543 0.09964618 0.084080274 -385.40253 0 258032 -385.40253 -385.40253 0.0016180596 0.0018976188 -0.001166138 0.004122698 -385.40253 0 Loop time of 0.402819 on 1 procs for 432 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.352610748 -385.402526971 -385.402526971 Force two-norm initial, final = 1.84887 1.47472e-05 Force max component initial, final = 1.51081 5.08443e-06 Final line search alpha, max atom move = 1 5.08443e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36502 | 0.36502 | 0.36502 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076554 | 0.0076554 | 0.0076554 | 0.0 | 1.90 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.12 Other | | 0.02952 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258032 -385.25301 -385.25301 975.84242 3781.6784 63.463165 -917.61425 -385.25301 0 258100 -385.34822 -385.34822 515.51943 -246.58215 893.13587 900.00456 -385.34822 0 258200 -385.7647 -385.7647 -190.22645 -49.23943 -390.8875 -130.55241 -385.7647 0 258300 -385.77316 -385.77316 -5.8040365 -6.5876908 -6.8941034 -3.9303152 -385.77316 0 258400 -385.77334 -385.77334 -0.29416631 -0.79759932 -0.0031482677 -0.081751346 -385.77334 0 258500 -385.77334 -385.77334 -0.054332376 -0.046602536 0.0079935695 -0.12438816 -385.77334 0 258600 -385.77334 -385.77334 -0.035579285 -0.10269569 -0.0014408354 -0.0026013288 -385.77334 0 258700 -385.77334 -385.77334 -0.018982645 -0.01770298 -0.043216912 0.0039719578 -385.77334 0 258800 -385.77334 -385.77334 3.6070408e-08 6.1080569e-08 -2.8577771e-07 3.3290836e-07 -385.77334 0 258842 -385.77334 -385.77334 4.8816817e-08 5.2843584e-08 4.6991845e-08 4.6615023e-08 -385.77334 0 Loop time of 0.802929 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.253013484 -385.77334063 -385.77334063 Force two-norm initial, final = 4.79947 1.05073e-10 Force max component initial, final = 4.64919 6.28056e-11 Final line search alpha, max atom move = 1 6.28056e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69785 | 0.69785 | 0.69785 | 0.0 | 86.91 Neigh | 0.033016 | 0.033016 | 0.033016 | 0.0 | 4.11 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 1.93 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.11 Other | | 0.05556 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15764 ave 15764 max 15764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15764 Ave neighs/atom = 135.897 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258842 -385.52327 -385.52327 516.16145 3414.7587 3.7813372 -1870.0557 -385.52327 0 258900 -386.14579 -386.14579 82.537155 128.35954 68.439977 50.81195 -386.14579 0 259000 -386.15527 -386.15527 -7.1226508 2.1647817 0.97259265 -24.505327 -386.15527 0 259100 -386.15528 -386.15528 -0.00040573903 0.053238689 -0.031500404 -0.022955502 -386.15528 0 259127 -386.15528 -386.15528 3.7510719e-06 0.0011644973 -0.0076367555 0.0064835114 -386.15528 0 Loop time of 0.277845 on 1 procs for 285 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.523265741 -386.155278387 -386.155278387 Force two-norm initial, final = 4.95377 1.21988e-05 Force max component initial, final = 4.11634 9.16554e-06 Final line search alpha, max atom move = 1 9.16554e-06 Iterations, force evaluations = 285 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24163 | 0.24163 | 0.24163 | 0.0 | 86.97 Neigh | 0.011362 | 0.011362 | 0.011362 | 0.0 | 4.09 Comm | 0.0055027 | 0.0055027 | 0.0055027 | 0.0 | 1.98 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.10 Other | | 0.01901 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15980 ave 15980 max 15980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15980 Ave neighs/atom = 137.759 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259127 -384.67681 -384.67681 3485.3329 6513.6012 24.987975 3917.4094 -384.67681 0 259200 -385.19958 -385.19958 -4.787505 -9.5697886 2.0134238 -6.8061504 -385.19958 0 259300 -385.19971 -385.19971 0.37373948 0.35721622 0.396478 0.36752422 -385.19971 0 259400 -385.19971 -385.19971 0.01233382 -0.0026286729 0.016279971 0.023350163 -385.19971 0 259500 -385.19971 -385.19971 -8.1530271e-06 1.5308399e-05 -0.0012495479 0.0012097804 -385.19971 0 259600 -385.19971 -385.19971 3.8444539e-08 4.3886161e-08 4.3917741e-08 2.7529716e-08 -385.19971 0 259652 -385.19971 -385.19971 4.4140588e-09 1.4924887e-09 5.854475e-09 5.8952125e-09 -385.19971 0 Loop time of 0.502609 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.676814107 -385.199710543 -385.199710543 Force two-norm initial, final = 9.34762 1.03789e-11 Force max component initial, final = 7.80271 7.05392e-12 Final line search alpha, max atom move = 1 7.05392e-12 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45322 | 0.45322 | 0.45322 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093555 | 0.0093555 | 0.0093555 | 0.0 | 1.86 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.11 Other | | 0.03938 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15796 Ave neighs/atom = 136.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259652 -382.31953 -382.31953 4979.0594 6255.6522 -881.06502 9562.5911 -382.31953 0 259700 -383.35668 -383.35668 -67.970614 -25.663726 -171.84111 -6.4070029 -383.35668 0 259800 -383.43697 -383.43697 -66.184892 25.98548 -277.70854 53.168386 -383.43697 0 259900 -383.44076 -383.44076 -4.9892351 17.306677 -12.75006 -19.524323 -383.44076 0 260000 -383.44116 -383.44116 1.5854469 -6.0822666 10.285203 0.55340408 -383.44116 0 260100 -383.44121 -383.44121 -7.8178836 -8.4855843 -9.6531116 -5.3149549 -383.44121 0 260200 -383.44122 -383.44122 0.15787022 0.1512801 0.058004182 0.26432639 -383.44122 0 260300 -383.44122 -383.44122 0.32902516 0.35544119 0.045645984 0.58598832 -383.44122 0 260400 -383.44122 -383.44122 -0.01283608 -0.013630927 -0.014491871 -0.010385443 -383.44122 0 260500 -383.44122 -383.44122 0.0012210044 0.002422837 0.00028939635 0.0009507798 -383.44122 0 260600 -383.44122 -383.44122 0.0010607639 0.0016697752 -0.00024702681 0.0017595434 -383.44122 0 260700 -383.44122 -383.44122 4.2141794e-05 -4.7979519e-07 4.8174074e-05 7.8731102e-05 -383.44122 0 260800 -383.44122 -383.44122 3.7879312e-07 8.0791891e-08 3.0162499e-07 7.539625e-07 -383.44122 0 260900 -383.44122 -383.44122 1.4335981e-09 2.5238844e-09 1.1042023e-09 6.7270752e-10 -383.44122 0 260958 -383.44122 -383.44122 1.1830618e-09 1.1903257e-09 1.1022756e-09 1.2565841e-09 -383.44122 0 Loop time of 1.23398 on 1 procs for 1306 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.319534984 -383.441215204 -383.441215204 Force two-norm initial, final = 14.1339 3.2492e-12 Force max component initial, final = 11.4913 1.49432e-12 Final line search alpha, max atom move = 1 1.49432e-12 Iterations, force evaluations = 1306 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1195 | 1.1195 | 1.1195 | 0.0 | 90.72 Neigh | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.03 Comm | 0.024704 | 0.024704 | 0.024704 | 0.0 | 2.00 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.12 Other | | 0.08769 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260958 -381.42635 -381.42635 3407.9696 1093.5159 -766.20668 9896.5997 -381.42635 0 261000 -382.22397 -382.22397 -295.89997 -165.74809 -171.76386 -550.18797 -382.22397 0 261100 -382.48971 -382.48971 -229.09346 -90.772028 9.8198342 -606.32819 -382.48971 0 261200 -382.50006 -382.50006 60.509014 98.108592 68.40976 15.00869 -382.50006 0 261300 -382.50015 -382.50015 0.085294348 -0.80663954 0.38650202 0.67602057 -382.50015 0 261377 -382.50015 -382.50015 -0.045175422 -0.075806792 -0.0083867073 -0.051332767 -382.50015 0 Loop time of 0.386733 on 1 procs for 419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.426353989 -382.500150504 -382.500150504 Force two-norm initial, final = 12.4841 0.000114411 Force max component initial, final = 12.0473 9.44583e-05 Final line search alpha, max atom move = 1 9.44583e-05 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34967 | 0.34967 | 0.34967 | 0.0 | 90.42 Neigh | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.33 Comm | 0.0073805 | 0.0073805 | 0.0073805 | 0.0 | 1.91 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.02789 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15176 ave 15176 max 15176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15176 Ave neighs/atom = 130.828 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261377 -381.38861 -381.38861 3891.5236 2047.1392 126.05149 9501.38 -381.38861 0 261400 -381.68152 -381.68152 -447.37375 -1199.7125 -84.530062 -57.878684 -381.68152 0 261500 -381.78253 -381.78253 422.81858 527.09502 286.53784 454.82286 -381.78253 0 261600 -381.80135 -381.80135 -13.611739 -3.7964884 0.32598899 -37.364718 -381.80135 0 261700 -381.80206 -381.80206 -22.257779 -28.986424 -13.727824 -24.059087 -381.80206 0 261800 -381.80209 -381.80209 -0.11268742 1.0368826 -1.175418 -0.19952683 -381.80209 0 261900 -381.80209 -381.80209 -0.17005831 -0.14748185 -0.35850932 -0.0041837718 -381.80209 0 262000 -381.80209 -381.80209 0.024397515 0.031745 -0.0068275054 0.048275051 -381.80209 0 262100 -381.80209 -381.80209 0.032520348 0.026118225 0.033338586 0.038104234 -381.80209 0 262200 -381.80209 -381.80209 1.3977652e-07 -7.1914497e-07 2.6804257e-07 8.7043196e-07 -381.80209 0 262300 -381.80209 -381.80209 2.169815e-09 3.718747e-09 8.9587053e-09 -6.1680073e-09 -381.80209 0 262326 -381.80209 -381.80209 -4.1490264e-09 -6.899037e-09 -1.0623802e-09 -4.485662e-09 -381.80209 0 Loop time of 0.862039 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.388607552 -381.802085567 -381.802085567 Force two-norm initial, final = 12.1637 1.17011e-11 Force max component initial, final = 11.7386 8.65261e-12 Final line search alpha, max atom move = 1 8.65261e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77852 | 0.77852 | 0.77852 | 0.0 | 90.31 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.03 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 2.12 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.12 Other | | 0.06376 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 14996 ave 14996 max 14996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14996 Ave neighs/atom = 129.276 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262326 -381.28637 -381.28637 2041.3121 -34.178216 -206.25562 6364.3702 -381.28637 0 262400 -381.45496 -381.45496 111.68864 -7.4296342 183.61483 158.88073 -381.45496 0 262500 -381.49358 -381.49358 38.267825 33.5243 126.66838 -45.389211 -381.49358 0 262600 -381.49407 -381.49407 -19.468494 -11.390251 -14.918946 -32.096284 -381.49407 0 262700 -381.49413 -381.49413 -2.0185171 -2.5547387 5.8617672 -9.3625797 -381.49413 0 262800 -381.49413 -381.49413 0.43360263 0.20614811 0.21313892 0.88152085 -381.49413 0 262900 -381.49413 -381.49413 -0.54537724 -0.32246095 -0.65538046 -0.65829031 -381.49413 0 263000 -381.49413 -381.49413 -0.026300818 -0.15547146 -0.15947984 0.23604884 -381.49413 0 263100 -381.49413 -381.49413 0.044888462 0.070008491 0.034389796 0.030267101 -381.49413 0 263200 -381.49413 -381.49413 0.0074920576 -0.0094703632 0.0094794387 0.022467097 -381.49413 0 263300 -381.49413 -381.49413 5.5918004e-05 0.00011788651 4.010812e-05 9.7593852e-06 -381.49413 0 263400 -381.49413 -381.49413 2.9271557e-06 2.6314265e-06 2.5953594e-06 3.5546812e-06 -381.49413 0 263500 -381.49413 -381.49413 1.5669528e-08 1.5945015e-08 2.8099129e-08 2.9644404e-09 -381.49413 0 263528 -381.49413 -381.49413 1.6183929e-08 -4.6283651e-09 2.5535554e-08 2.7644598e-08 -381.49413 0 Loop time of 1.13754 on 1 procs for 1202 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.286366878 -381.494127183 -381.494127183 Force two-norm initial, final = 8.04844 4.77304e-11 Force max component initial, final = 7.95482 3.45277e-11 Final line search alpha, max atom move = 1 3.45277e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 88.28 Neigh | 0.025888 | 0.025888 | 0.025888 | 0.0 | 2.28 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 2.04 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.11 Other | | 0.08273 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14920 ave 14920 max 14920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14920 Ave neighs/atom = 128.621 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263528 -381.35621 -381.35621 1546.1342 713.27848 68.797686 3856.3265 -381.35621 0 263600 -381.42433 -381.42433 -25.423787 -75.147584 -36.332518 35.20874 -381.42433 0 263700 -381.42676 -381.42676 -2.4960373 1.4148567 5.5608039 -14.463772 -381.42676 0 263800 -381.42677 -381.42677 0.10094054 0.34536382 -0.14686692 0.10432471 -381.42677 0 263900 -381.42677 -381.42677 -0.033001945 -0.10805162 0.17085793 -0.16181215 -381.42677 0 264000 -381.42677 -381.42677 0.016599942 0.0079329036 -0.0077529268 0.049619849 -381.42677 0 264100 -381.42677 -381.42677 -0.00033923858 -0.003491867 0.0022850008 0.00018915047 -381.42677 0 264200 -381.42677 -381.42677 5.8753477e-06 5.0451381e-05 1.9036139e-05 -5.1861477e-05 -381.42677 0 264201 -381.42677 -381.42677 -4.7590277e-05 -5.7010604e-05 -8.1011951e-05 -4.7482759e-06 -381.42677 0 Loop time of 0.610628 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.3562055 -381.426774612 -381.426774612 Force two-norm initial, final = 5.03446 1.4969e-07 Force max component initial, final = 4.86798 1.02642e-07 Final line search alpha, max atom move = 1 1.02642e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54935 | 0.54935 | 0.54935 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011921 | 0.011921 | 0.011921 | 0.0 | 1.95 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.11 Other | | 0.04854 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264201 -381.38689 -381.38689 1425.6305 1431.99 236.10035 2608.8012 -381.38689 0 264300 -381.42982 -381.42982 124.48664 108.29537 65.683619 199.48093 -381.42982 0 264400 -381.4308 -381.4308 1.7088447 2.3394471 1.1575985 1.6294885 -381.4308 0 264500 -381.43082 -381.43082 0.0037710755 0.031308945 0.0055260707 -0.02552179 -381.43082 0 264600 -381.43082 -381.43082 6.1789415e-07 -8.2490009e-06 7.5462718e-06 2.5564116e-06 -381.43082 0 264700 -381.43082 -381.43082 -5.9302674e-08 -6.5033967e-08 -4.3136941e-08 -6.9737115e-08 -381.43082 0 264750 -381.43082 -381.43082 -2.7001791e-09 -6.7332568e-10 -3.0483676e-09 -4.3788441e-09 -381.43082 0 Loop time of 0.50542 on 1 procs for 549 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.386891441 -381.430817723 -381.430817723 Force two-norm initial, final = 3.85245 7.51686e-12 Force max component initial, final = 3.30514 5.55416e-12 Final line search alpha, max atom move = 1 5.55416e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45726 | 0.45726 | 0.45726 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009944 | 0.009944 | 0.009944 | 0.0 | 1.97 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.15 Other | | 0.03737 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264750 -381.28066 -381.28066 2165.0966 2624.1528 1576.306 2294.8309 -381.28066 0 264800 -381.32658 -381.32658 265.82536 286.70143 186.84354 323.93112 -381.32658 0 264900 -381.33115 -381.33115 0.11031595 10.50987 -12.433731 2.2548087 -381.33115 0 265000 -381.33133 -381.33133 0.94978499 -1.7741281 7.9493901 -3.325907 -381.33133 0 265100 -381.33133 -381.33133 -0.11971848 0.44721877 -0.70903337 -0.097340839 -381.33133 0 265184 -381.33133 -381.33133 0.0014304133 -0.0043891406 0.0014693414 0.007211039 -381.33133 0 Loop time of 0.400836 on 1 procs for 434 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.28066043 -381.331334478 -381.331334478 Force two-norm initial, final = 4.89942 1.09604e-05 Force max component initial, final = 3.33559 9.18719e-06 Final line search alpha, max atom move = 1 9.18719e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36237 | 0.36237 | 0.36237 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078828 | 0.0078828 | 0.0078828 | 0.0 | 1.97 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.12 Other | | 0.03004 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265184 -380.95863 -380.95863 2341.1535 3021.6675 2040.279 1961.5139 -380.95863 0 265200 -381.03252 -381.03252 -270.19357 -440.57605 -125.24478 -244.75989 -381.03252 0 265300 -381.04374 -381.04374 -111.25359 -296.87625 -151.30774 114.42321 -381.04374 0 265400 -381.04516 -381.04516 -37.458357 -30.695195 -56.518618 -25.161256 -381.04516 0 265500 -381.04517 -381.04517 -0.23297191 -0.6089528 -2.401349 2.3113861 -381.04517 0 265600 -381.04517 -381.04517 0.057266909 0.088226445 0.040993252 0.042581032 -381.04517 0 265700 -381.04517 -381.04517 0.00015653275 0.0001060661 0.00020053377 0.00016299839 -381.04517 0 265800 -381.04517 -381.04517 4.4668687e-08 -6.4684618e-08 1.6646669e-07 3.2223991e-08 -381.04517 0 265900 -381.04517 -381.04517 1.1335516e-08 -4.0931065e-08 5.0503494e-08 2.4434118e-08 -381.04517 0 265951 -381.04517 -381.04517 -8.3739323e-10 -3.3898818e-09 -4.9280675e-09 5.8057696e-09 -381.04517 0 Loop time of 0.698915 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.95862857 -381.045170317 -381.045170317 Force two-norm initial, final = 5.35246 1.26139e-11 Force max component initial, final = 3.85733 7.42775e-12 Final line search alpha, max atom move = 1 7.42775e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63047 | 0.63047 | 0.63047 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013784 | 0.013784 | 0.013784 | 0.0 | 1.97 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.12 Other | | 0.05363 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265951 -380.45933 -380.45933 2320.1019 2821.3968 2229.2365 1909.6723 -380.45933 0 266000 -380.60548 -380.60548 -17.903451 185.14473 -144.78818 -94.0669 -380.60548 0 266100 -380.61308 -380.61308 6.4783804 -51.358368 25.377367 45.416143 -380.61308 0 266200 -380.61349 -380.61349 -0.81030864 2.2204853 0.54465192 -5.1960631 -380.61349 0 266300 -380.61349 -380.61349 0.06055139 0.12746528 -0.063345314 0.1175342 -380.61349 0 266400 -380.61349 -380.61349 -5.0791579e-05 3.8355982e-05 -0.00013387087 -5.6859847e-05 -380.61349 0 266500 -380.61349 -380.61349 -1.8320998e-09 1.8732308e-08 1.3655495e-08 -3.7884102e-08 -380.61349 0 266600 -380.61349 -380.61349 2.3346445e-09 2.2564383e-09 2.5138034e-09 2.2336918e-09 -380.61349 0 266632 -380.61349 -380.61349 2.4628482e-09 4.2776706e-09 4.4347891e-09 -1.3239151e-09 -380.61349 0 Loop time of 0.62998 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.459325684 -380.613489878 -380.613489878 Force two-norm initial, final = 5.4025 8.85668e-12 Force max component initial, final = 3.61673 5.70483e-12 Final line search alpha, max atom move = 1 5.70483e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57052 | 0.57052 | 0.57052 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012294 | 0.012294 | 0.012294 | 0.0 | 1.95 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.12 Other | | 0.0463 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266632 -379.97128 -379.97128 2061.7462 2074.278 1939.4405 2171.52 -379.97128 0 266700 -380.14325 -380.14325 -14.734812 -7.8319319 -24.653897 -11.718606 -380.14325 0 266800 -380.14631 -380.14631 26.714512 38.987313 -2.4962113 43.652434 -380.14631 0 266900 -380.14632 -380.14632 0.080580994 0.28994857 0.090527541 -0.13873313 -380.14632 0 267000 -380.14632 -380.14632 -0.0018909123 0.051811542 -0.05391288 -0.0035713993 -380.14632 0 267100 -380.14632 -380.14632 0.00010419834 9.956339e-05 0.00011340815 9.9623488e-05 -380.14632 0 267200 -380.14632 -380.14632 -2.2090042e-08 -3.9036978e-08 -4.4383114e-08 1.7149966e-08 -380.14632 0 267289 -380.14632 -380.14632 -1.0431396e-10 2.1200376e-09 -3.0872744e-09 6.5429494e-10 -380.14632 0 Loop time of 0.600715 on 1 procs for 657 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.971279723 -380.146319872 -380.146319872 Force two-norm initial, final = 4.91243 8.66599e-12 Force max component initial, final = 2.79544 3.98918e-12 Final line search alpha, max atom move = 1 3.98918e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54185 | 0.54185 | 0.54185 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014465 | 0.014465 | 0.014465 | 0.0 | 2.41 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.13 Other | | 0.04353 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267289 -379.59533 -379.59533 1562.2251 1503.8418 1438.8148 1744.0186 -379.59533 0 267300 -379.74316 -379.74316 -104.60994 -217.54914 59.710434 -155.99112 -379.74316 0 267400 -379.78671 -379.78671 -25.374444 -8.7841597 -86.089942 18.750769 -379.78671 0 267500 -379.79112 -379.79112 -9.1628422 -24.414286 8.5778523 -11.652092 -379.79112 0 267600 -379.79124 -379.79124 -1.7191697 -1.7373291 -2.1892142 -1.2309658 -379.79124 0 267700 -379.79125 -379.79125 0.03542912 -0.019324486 -0.079274146 0.20488599 -379.79125 0 267800 -379.79125 -379.79125 -0.071198556 0.006118162 -0.12285152 -0.096862314 -379.79125 0 267900 -379.79125 -379.79125 0.01889274 -0.016366345 0.072603756 0.00044080939 -379.79125 0 268000 -379.79125 -379.79125 0.00068002001 0.00067334958 0.0054274114 -0.0040607009 -379.79125 0 268080 -379.79125 -379.79125 3.1717175e-05 0.0007386438 -0.0007152692 7.1776923e-05 -379.79125 0 Loop time of 0.793355 on 1 procs for 791 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.595329322 -379.791247674 -379.791247674 Force two-norm initial, final = 3.97413 1.39509e-06 Force max component initial, final = 2.25409 9.52971e-07 Final line search alpha, max atom move = 1 9.52971e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72286 | 0.72286 | 0.72286 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0145 | 0.0145 | 0.0145 | 0.0 | 1.83 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.11 Other | | 0.05495 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268080 -379.46305 -379.46305 680.84905 205.67533 1033.5739 803.29791 -379.46305 0 268100 -379.61878 -379.61878 317.56971 521.05971 129.52767 302.12174 -379.61878 0 268200 -379.64868 -379.64868 34.353029 7.7900839 -60.987101 156.2561 -379.64868 0 268300 -379.64941 -379.64941 -0.12208312 -0.50004027 0.4858492 -0.35205829 -379.64941 0 268400 -379.64941 -379.64941 -0.53850838 -0.005663231 -0.89405052 -0.71581137 -379.64941 0 268500 -379.64942 -379.64942 -0.18175342 -0.18774642 -0.26963136 -0.087882496 -379.64942 0 268600 -379.64942 -379.64942 -0.028631116 0.0099141105 -0.025888447 -0.069919012 -379.64942 0 268700 -379.64942 -379.64942 -0.002704834 -0.0089360406 -4.9048061e-06 0.00082644331 -379.64942 0 268702 -379.64942 -379.64942 -0.044092684 -0.020204778 -0.076657244 -0.03541603 -379.64942 0 Loop time of 0.555663 on 1 procs for 622 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.463053248 -379.64941626 -379.64941626 Force two-norm initial, final = 2.51191 0.000113276 Force max component initial, final = 1.33557 9.90255e-05 Final line search alpha, max atom move = 1 9.90255e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49936 | 0.49936 | 0.49936 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 2.55 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.12 Other | | 0.04133 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268702 -379.57461 -379.57461 -356.7643 -796.21472 474.1205 -748.19867 -379.57461 0 268800 -379.74931 -379.74931 -15.509683 78.274808 10.781439 -135.5853 -379.74931 0 268900 -379.75331 -379.75331 -26.781913 -88.751192 34.6978 -26.292346 -379.75331 0 269000 -379.75363 -379.75363 0.62841262 0.98260543 2.0447615 -1.1421291 -379.75363 0 269100 -379.75363 -379.75363 -0.0044931179 -0.01393076 -0.0028460076 0.0032974134 -379.75363 0 269200 -379.75363 -379.75363 -3.51978e-05 -4.1561905e-05 -3.7881811e-05 -2.6149683e-05 -379.75363 0 269293 -379.75363 -379.75363 3.2938462e-09 3.3485888e-09 8.4761597e-09 -1.94321e-09 -379.75363 0 Loop time of 0.528917 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.574605824 -379.753626708 -379.753626708 Force two-norm initial, final = 2.33414 2.21368e-11 Force max component initial, final = 1.0281 1.09231e-11 Final line search alpha, max atom move = 1 1.09231e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47713 | 0.47713 | 0.47713 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01074 | 0.01074 | 0.01074 | 0.0 | 2.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.13 Other | | 0.04023 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269293 -379.84266 -379.84266 -870.57052 -1319.5749 63.261025 -1355.3977 -379.84266 0 269300 -379.95666 -379.95666 -108.51616 -116.05399 -212.31976 2.8252622 -379.95666 0 269400 -379.98743 -379.98743 57.703048 50.945731 14.818753 107.34466 -379.98743 0 269500 -379.98762 -379.98762 -1.49614 0.25675116 -3.197352 -1.5478192 -379.98762 0 269600 -379.98762 -379.98762 -0.032429627 0.02483362 -0.049788367 -0.072334133 -379.98762 0 269700 -379.98762 -379.98762 1.4445702e-06 1.1285097e-05 -0.00011803585 0.00011108446 -379.98762 0 269800 -379.98762 -379.98762 5.1411558e-08 5.7584928e-08 5.5612835e-08 4.1036912e-08 -379.98762 0 269840 -379.98762 -379.98762 2.3674466e-09 9.9672069e-09 -1.9185667e-09 -9.4630035e-10 -379.98762 0 Loop time of 0.484547 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.842655438 -379.987618971 -379.987618971 Force two-norm initial, final = 2.9019 1.53467e-11 Force max component initial, final = 1.74547 1.27948e-11 Final line search alpha, max atom move = 1 1.27948e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43888 | 0.43888 | 0.43888 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095482 | 0.0095482 | 0.0095482 | 0.0 | 1.97 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.12 Other | | 0.03541 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269840 -380.23943 -380.23943 -2048.2402 -2928.345 -500.90015 -2715.4753 -380.23943 0 269900 -380.43159 -380.43159 13.431137 1.7283382 -38.627039 77.192114 -380.43159 0 270000 -380.43558 -380.43558 -23.453118 -30.564236 -7.3178642 -32.477254 -380.43558 0 270100 -380.43559 -380.43559 1.3594076 0.57378238 1.651878 1.8525624 -380.43559 0 270200 -380.43559 -380.43559 -0.050869835 -0.056515496 -0.046719806 -0.049374204 -380.43559 0 270300 -380.43559 -380.43559 -9.4687402e-09 3.1342189e-07 -1.2976338e-07 -2.1206473e-07 -380.43559 0 270375 -380.43559 -380.43559 5.5857386e-09 1.6525492e-08 2.4866901e-08 -2.4635177e-08 -380.43559 0 Loop time of 0.482335 on 1 procs for 535 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.239433898 -380.435589903 -380.435589903 Force two-norm initial, final = 5.37229 5.09766e-11 Force max component initial, final = 3.75855 3.17179e-11 Final line search alpha, max atom move = 1 3.17179e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43523 | 0.43523 | 0.43523 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 2.04 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.13 Other | | 0.03656 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270375 -380.84295 -380.84295 -1706.5577 -2068.0963 -486.92735 -2564.6493 -380.84295 0 270400 -381.02937 -381.02937 188.64372 140.55417 381.25698 44.120014 -381.02937 0 270500 -381.04913 -381.04913 -17.085356 -5.619195 -17.667338 -27.969535 -381.04913 0 270600 -381.04964 -381.04964 -0.52706878 -1.2572961 -2.7784247 2.4545145 -381.04964 0 270700 -381.04964 -381.04964 -0.1463105 -0.65873116 -0.21858904 0.43838869 -381.04964 0 270800 -381.04964 -381.04964 -5.0048767e-06 -7.9532305e-06 -5.3705444e-05 4.6644044e-05 -381.04964 0 270900 -381.04964 -381.04964 -1.750373e-08 -1.6513282e-08 -1.3852943e-08 -2.2144964e-08 -381.04964 0 271000 -381.04964 -381.04964 -1.439731e-08 -1.6570669e-08 -2.2433748e-08 -4.1875119e-09 -381.04964 0 271084 -381.04964 -381.04964 7.5019002e-10 -4.4265084e-11 1.3452354e-09 9.4959977e-10 -381.04964 0 Loop time of 0.65083 on 1 procs for 709 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.842946265 -381.049644009 -381.049644009 Force two-norm initial, final = 4.45768 2.94087e-12 Force max component initial, final = 3.27173 1.70782e-12 Final line search alpha, max atom move = 1 1.70782e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58506 | 0.58506 | 0.58506 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012868 | 0.012868 | 0.012868 | 0.0 | 1.98 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.13 Other | | 0.05193 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271084 -381.4992 -381.4992 -1942.5177 -2192.5925 -862.95561 -2772.0049 -381.4992 0 271100 -381.68175 -381.68175 -144.77099 -392.62464 229.87345 -271.56178 -381.68175 0 271200 -381.76074 -381.76074 -22.639147 -30.901575 -18.874026 -18.14184 -381.76074 0 271300 -381.76319 -381.76319 18.569421 -9.1771114 17.478274 47.407099 -381.76319 0 271400 -381.76325 -381.76325 0.064563641 -0.46204053 0.82824743 -0.17251598 -381.76325 0 271500 -381.76325 -381.76325 -0.0059709415 -0.0023991119 -0.0084780844 -0.0070356282 -381.76325 0 271600 -381.76325 -381.76325 -6.5159753e-05 -6.4711896e-05 -1.2331248e-05 -0.00011843612 -381.76325 0 271700 -381.76325 -381.76325 -2.5795805e-09 -2.0911097e-08 6.2387537e-09 6.9336015e-09 -381.76325 0 Loop time of 0.573852 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.499199578 -381.763246818 -381.763246818 Force two-norm initial, final = 4.74944 3.23291e-11 Force max component initial, final = 3.51798 2.63349e-11 Final line search alpha, max atom move = 1 2.63349e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49315 | 0.49315 | 0.49315 | 0.0 | 85.94 Neigh | 0.023662 | 0.023662 | 0.023662 | 0.0 | 4.12 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 2.09 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.11 Other | | 0.04424 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271700 -382.22048 -382.22048 -1895.0321 -1988.8646 -818.25941 -2877.9723 -382.22048 0 271800 -382.43042 -382.43042 61.520803 89.77115 4.726033 90.065227 -382.43042 0 271900 -384.68257 -384.68257 18.591036 -188.76765 61.59745 182.94331 -384.68257 0 272000 -384.69755 -384.69755 17.77864 -8.2842174 -15.7016 77.321738 -384.69755 0 272100 -384.69761 -384.69761 0.31657772 0.89070029 1.3262273 -1.2671944 -384.69761 0 272200 -384.69761 -384.69761 -0.36957328 -0.17214898 -0.58953835 -0.34703249 -384.69761 0 272300 -384.69761 -384.69761 -0.06464411 -0.17527695 -0.0025076812 -0.016147702 -384.69761 0 272400 -384.69761 -384.69761 -0.017709192 0.00084144991 -0.03070297 -0.023266054 -384.69761 0 272500 -384.69761 -384.69761 -7.6105447e-08 -1.5581266e-07 -7.5948312e-08 3.4446348e-09 -384.69761 0 272564 -384.69761 -384.69761 -2.186918e-09 2.0405963e-11 -4.7917557e-09 -1.7894043e-09 -384.69761 0 Loop time of 0.819129 on 1 procs for 864 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.220477147 -384.697614776 -384.697614776 Force two-norm initial, final = 4.60229 6.67103e-12 Force max component initial, final = 3.62708 5.88366e-12 Final line search alpha, max atom move = 1 5.88366e-12 Iterations, force evaluations = 864 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73198 | 0.73198 | 0.73198 | 0.0 | 89.36 Neigh | 0.0050037 | 0.0050037 | 0.0050037 | 0.0 | 0.61 Comm | 0.015706 | 0.015706 | 0.015706 | 0.0 | 1.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.11 Other | | 0.06534 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15272 ave 15272 max 15272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15272 Ave neighs/atom = 131.655 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272564 -385.25603 -385.25603 -1842.5699 -3095.6154 -671.12588 -1760.9683 -385.25603 0 272600 -385.38932 -385.38932 51.200469 104.10411 -17.974563 67.471861 -385.38932 0 272700 -385.39493 -385.39493 -0.24612724 -0.63949027 0.23939222 -0.33828367 -385.39493 0 272800 -385.39494 -385.39494 -0.070987933 0.075104288 -1.1910159 0.90294781 -385.39494 0 272900 -385.39494 -385.39494 0.067235063 0.074769984 0.036098075 0.09083713 -385.39494 0 273000 -385.39494 -385.39494 -1.4555019e-05 -2.759893e-05 -1.4036925e-05 -2.0292026e-06 -385.39494 0 273100 -385.39494 -385.39494 -6.0381821e-10 -3.1249843e-09 3.7798712e-09 -2.4663415e-09 -385.39494 0 273104 -385.39494 -385.39494 -3.6805173e-09 -6.3242715e-09 -3.861448e-09 -8.5583228e-10 -385.39494 0 Loop time of 0.497824 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.256031769 -385.394939102 -385.394939102 Force two-norm initial, final = 4.56798 9.40938e-12 Force max component initial, final = 3.80635 7.76094e-12 Final line search alpha, max atom move = 1 7.76094e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4516 | 0.4516 | 0.4516 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094922 | 0.0094922 | 0.0094922 | 0.0 | 1.91 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.12 Other | | 0.03601 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15248 ave 15248 max 15248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15248 Ave neighs/atom = 131.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273104 -385.50371 -385.50371 -285.94291 575.11481 -28.088953 -1404.8546 -385.50371 0 273200 -385.52587 -385.52587 -6.4825776 -24.641722 17.022791 -11.828802 -385.52587 0 273300 -385.52599 -385.52599 -2.7248376 -5.2592601 2.5706023 -5.485855 -385.52599 0 273400 -385.526 -385.526 -0.046466086 -0.071594623 0.046311453 -0.11411509 -385.526 0 273500 -385.526 -385.526 9.7527864e-05 0.00027823447 1.0220032e-05 4.1290916e-06 -385.526 0 273600 -385.526 -385.526 -3.7164705e-08 -3.035368e-08 -4.8057471e-08 -3.3082963e-08 -385.526 0 273654 -385.526 -385.526 -9.0280332e-09 8.8980995e-09 -1.3746461e-08 -2.2235738e-08 -385.526 0 Loop time of 0.49987 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.503713016 -385.526000827 -385.526000827 Force two-norm initial, final = 1.89701 3.41968e-11 Force max component initial, final = 1.72075 2.72782e-11 Final line search alpha, max atom move = 1 2.72782e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45364 | 0.45364 | 0.45364 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094852 | 0.0094852 | 0.0094852 | 0.0 | 1.90 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.12 Other | | 0.03606 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15292 ave 15292 max 15292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15292 Ave neighs/atom = 131.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273654 -385.90632 -385.90632 -1609.5456 -2712.1577 -699.26145 -1417.2175 -385.90632 0 273700 -385.98278 -385.98278 -102.65981 -30.857463 -76.439808 -200.68215 -385.98278 0 273800 -385.98464 -385.98464 0.10926299 0.42295145 -0.69136808 0.59620559 -385.98464 0 273900 -385.98464 -385.98464 -0.11195346 -0.4550908 0.15411467 -0.034884253 -385.98464 0 274000 -385.98464 -385.98464 -0.11562118 -0.047545726 -0.43343569 0.13411789 -385.98464 0 274100 -385.98464 -385.98464 -0.00026927427 0.010942692 -0.0029124053 -0.0088381099 -385.98464 0 274200 -385.98464 -385.98464 -0.00086534366 0.0014218591 -0.0016709007 -0.0023469894 -385.98464 0 274300 -385.98464 -385.98464 1.272171e-05 7.1786548e-06 1.3625294e-05 1.7361182e-05 -385.98464 0 274355 -385.98464 -385.98464 2.6961807e-06 3.0098439e-06 2.7319379e-06 2.3467604e-06 -385.98464 0 Loop time of 0.648233 on 1 procs for 701 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.906315806 -385.984640171 -385.984640171 Force two-norm initial, final = 3.92099 6.0501e-09 Force max component initial, final = 3.31656 3.67403e-09 Final line search alpha, max atom move = 1 3.67403e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58654 | 0.58654 | 0.58654 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 1.94 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.12 Other | | 0.0482 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15268 ave 15268 max 15268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15268 Ave neighs/atom = 131.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274355 -386.24169 -386.24169 -1909.2734 -2664.621 -1268.3837 -1794.8153 -386.24169 0 274400 -386.3403 -386.3403 63.612251 121.19428 30.115707 39.526766 -386.3403 0 274500 -386.34344 -386.34344 -0.18256747 14.357364 -4.241858 -10.663209 -386.34344 0 274600 -386.34349 -386.34349 -0.039641812 -0.6990296 -0.077525666 0.65762984 -386.34349 0 274631 -386.34349 -386.34349 0.043777043 0.043510868 0.03839423 0.049426029 -386.34349 0 Loop time of 0.257693 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.241686469 -386.343487951 -386.343487951 Force two-norm initial, final = 4.31705 9.38087e-05 Force max component initial, final = 3.24686 6.01992e-05 Final line search alpha, max atom move = 1 6.01992e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23318 | 0.23318 | 0.23318 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005105 | 0.005105 | 0.005105 | 0.0 | 1.98 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.12 Other | | 0.01905 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15348 ave 15348 max 15348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15348 Ave neighs/atom = 132.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274631 -386.59728 -386.59728 -1988.6462 -2268.9489 -1588.4131 -2108.5765 -386.59728 0 274700 -386.74109 -386.74109 -18.18696 15.114217 0.64087739 -70.315975 -386.74109 0 274800 -386.74211 -386.74211 -6.935937 -7.8996949 -15.758586 2.8504694 -386.74211 0 274900 -386.74211 -386.74211 -0.11031634 -0.4430382 0.20359352 -0.091504359 -386.74211 0 275000 -386.74211 -386.74211 -0.31462144 -0.36674811 -0.2678444 -0.30927181 -386.74211 0 275061 -386.74211 -386.74211 -7.3043133e-05 0.00048631667 -0.00021165883 -0.00049378724 -386.74211 0 Loop time of 0.403598 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.597280616 -386.742113827 -386.742113827 Force two-norm initial, final = 4.36437 8.82164e-07 Force max component initial, final = 2.75447 5.99521e-07 Final line search alpha, max atom move = 1 5.99521e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36618 | 0.36618 | 0.36618 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079415 | 0.0079415 | 0.0079415 | 0.0 | 1.97 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.13 Other | | 0.02883 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275061 -387.0321 -387.0321 -2919.1517 -2652.4757 -2279.1226 -3825.8568 -387.0321 0 275100 -387.35827 -387.35827 159.04388 76.0403 342.77004 58.32129 -387.35827 0 275200 -387.36776 -387.36776 -2.30375 -0.57402551 -1.789086 -4.5481385 -387.36776 0 275300 -387.36827 -387.36827 0.035978583 -0.24509805 -0.22201285 0.57504665 -387.36827 0 275400 -387.36827 -387.36827 -0.093734344 -0.38514886 -0.29778463 0.40173046 -387.36827 0 275500 -387.36827 -387.36827 0.00040535384 -0.0001682149 0.00079973827 0.00058453814 -387.36827 0 275600 -387.36827 -387.36827 5.3577772e-07 4.0754395e-07 -4.8879407e-07 1.6885833e-06 -387.36827 0 275682 -387.36827 -387.36827 -1.2468898e-10 -6.1961249e-09 5.0723634e-09 7.4969458e-10 -387.36827 0 Loop time of 0.591868 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.032097468 -387.368270199 -387.368270199 Force two-norm initial, final = 6.39341 1.03516e-11 Force max component initial, final = 4.62518 7.44414e-12 Final line search alpha, max atom move = 1 7.44414e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52932 | 0.52932 | 0.52932 | 0.0 | 89.43 Neigh | 0.0074847 | 0.0074847 | 0.0074847 | 0.0 | 1.26 Comm | 0.012024 | 0.012024 | 0.012024 | 0.0 | 2.03 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.04 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.12 Other | | 0.04213 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275682 -387.90423 -387.90423 -2878.51 -2124.4693 -2903.7242 -3607.3364 -387.90423 0 275700 -388.24014 -388.24014 -880.56037 -379.58677 -804.84334 -1457.251 -388.24014 0 275800 -388.39275 -388.39275 -173.19462 -156.61186 -201.4285 -161.5435 -388.39275 0 275900 -388.39283 -388.39283 -0.20004902 -0.27914018 -0.13843305 -0.18257384 -388.39283 0 276000 -388.39283 -388.39283 -0.47540749 -0.48855857 -0.44962099 -0.48804291 -388.39283 0 276100 -388.39283 -388.39283 0.0068730155 0.018721847 0.0087603784 -0.0068631789 -388.39283 0 276200 -388.39283 -388.39283 -2.6106396e-06 6.2851201e-06 -7.3413347e-06 -6.775704e-06 -388.39283 0 276294 -388.39283 -388.39283 -6.4074374e-07 -1.1478735e-06 -2.6113208e-07 -5.1322559e-07 -388.39283 0 Loop time of 0.572738 on 1 procs for 612 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.90423266 -388.392830951 -388.392830951 Force two-norm initial, final = 6.28072 1.58298e-09 Force max component initial, final = 4.33031 1.36649e-09 Final line search alpha, max atom move = 1 1.36649e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5115 | 0.5115 | 0.5115 | 0.0 | 89.31 Neigh | 0.0091972 | 0.0091972 | 0.0091972 | 0.0 | 1.61 Comm | 0.010986 | 0.010986 | 0.010986 | 0.0 | 1.92 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.12 Other | | 0.04027 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15816 ave 15816 max 15816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15816 Ave neighs/atom = 136.345 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276294 -388.96524 -388.96524 -1236.5769 -86.18885 -1805.3445 -1818.1974 -388.96524 0 276300 -389.12002 -389.12002 -874.86236 -1849.1276 -265.83607 -509.62341 -389.12002 0 276400 -389.1453 -389.1453 -2.2433126 -3.8228872 2.7461292 -5.6531797 -389.1453 0 276500 -389.14531 -389.14531 -0.0010828185 -0.0019441391 -0.00020702567 -0.0010972908 -389.14531 0 276523 -389.14531 -389.14531 0.00037476311 -0.00192611 0.002661141 0.00038925839 -389.14531 0 Loop time of 0.21365 on 1 procs for 229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.965238356 -389.145305719 -389.145305719 Force two-norm initial, final = 3.30422 4.07311e-06 Force max component initial, final = 2.16634 3.16762e-06 Final line search alpha, max atom move = 1 3.16762e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19296 | 0.19296 | 0.19296 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038719 | 0.0038719 | 0.0038719 | 0.0 | 1.81 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.10 Other | | 0.01654 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276523 -388.70621 -388.70621 925.97583 921.68549 1030.6548 825.58722 -388.70621 0 276600 -388.80446 -388.80446 -4.6614092 -6.8007603 -2.8602273 -4.3232399 -388.80446 0 276700 -388.80447 -388.80447 0.084543526 0.090135191 0.13400532 0.029490068 -388.80447 0 276800 -388.80447 -388.80447 0.022998721 0.048185293 0.017825192 0.0029856774 -388.80447 0 276900 -388.80447 -388.80447 2.4783339e-06 -2.1112712e-05 1.8889615e-05 9.6580989e-06 -388.80447 0 276985 -388.80447 -388.80447 2.3333373e-09 -3.5317119e-10 -1.9123012e-09 9.2654841e-09 -388.80447 0 Loop time of 0.431639 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.706211246 -388.804472817 -388.804472817 Force two-norm initial, final = 2.17405 1.24689e-11 Force max component initial, final = 1.2257 1.102e-11 Final line search alpha, max atom move = 1 1.102e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38872 | 0.38872 | 0.38872 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083447 | 0.0083447 | 0.0083447 | 0.0 | 1.93 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.034 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276985 -387.19842 -387.19842 4478.6887 4279.9401 4906.4586 4249.6673 -387.19842 0 277000 -387.48746 -387.48746 -1200.4802 -1843.4952 -1328.7162 -429.22925 -387.48746 0 277100 -387.50272 -387.50272 -10.609684 -28.07299 -5.6304264 1.8743648 -387.50272 0 277200 -387.50273 -387.50273 -0.20646594 -0.018366652 0.09827567 -0.69930683 -387.50273 0 277300 -387.50273 -387.50273 0.0383048 -0.016332022 0.074514789 0.056731633 -387.50273 0 277400 -387.50273 -387.50273 -0.00032338298 -0.00053401997 1.431671e-05 -0.00045044568 -387.50273 0 277500 -387.50273 -387.50273 -2.2020043e-07 -3.1713142e-07 -1.5229342e-07 -1.9117646e-07 -387.50273 0 277557 -387.50273 -387.50273 4.4781189e-10 -1.8301381e-09 2.21838e-09 9.5519378e-10 -387.50273 0 Loop time of 0.526379 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.198417031 -387.502728714 -387.502728714 Force two-norm initial, final = 9.41189 4.60293e-12 Force max component initial, final = 5.8387 2.64889e-12 Final line search alpha, max atom move = 1 2.64889e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47861 | 0.47861 | 0.47861 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098088 | 0.0098088 | 0.0098088 | 0.0 | 1.86 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.11 Other | | 0.03725 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277557 -385.30591 -385.30591 6965.7816 6484.6129 7099.5444 7313.1875 -385.30591 0 277600 -385.94468 -385.94468 118.72543 56.792931 162.95462 136.42874 -385.94468 0 277700 -385.95687 -385.95687 -115.45235 -125.98178 -107.07524 -113.30003 -385.95687 0 277800 -385.95696 -385.95696 -0.11692463 -0.43127558 -0.0078313643 0.088333057 -385.95696 0 277900 -385.95696 -385.95696 0.15539744 0.3206221 0.11739112 0.028179099 -385.95696 0 278000 -385.95696 -385.95696 -0.0012584171 -0.00088419887 -0.0019277169 -0.00096333534 -385.95696 0 278100 -385.95696 -385.95696 3.9237541e-08 6.0829152e-08 1.6042602e-08 4.0840869e-08 -385.95696 0 278186 -385.95696 -385.95696 4.3637723e-09 5.6983479e-09 5.0949688e-09 2.2980002e-09 -385.95696 0 Loop time of 0.600836 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.305910906 -385.956960525 -385.956960525 Force two-norm initial, final = 14.6766 9.98225e-12 Force max component initial, final = 8.74408 6.88475e-12 Final line search alpha, max atom move = 1 6.88475e-12 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52839 | 0.52839 | 0.52839 | 0.0 | 87.94 Neigh | 0.017518 | 0.017518 | 0.017518 | 0.0 | 2.92 Comm | 0.011921 | 0.011921 | 0.011921 | 0.0 | 1.98 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.04224 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278186 -384.23067 -384.23067 6496.942 5211.5626 6033.7177 8245.5456 -384.23067 0 278200 -384.72094 -384.72094 -531.40155 -145.79632 -725.99817 -722.41015 -384.72094 0 278300 -384.81216 -384.81216 -43.067777 -52.329741 -50.732097 -26.141494 -384.81216 0 278400 -384.81254 -384.81254 0.92019884 0.94453903 0.72565007 1.0904074 -384.81254 0 278500 -384.81254 -384.81254 0.77147864 0.90653508 0.90818877 0.49971207 -384.81254 0 278600 -384.81254 -384.81254 0.079731344 0.10709974 0.1203436 0.011750691 -384.81254 0 278700 -384.81254 -384.81254 5.5792282e-05 0.00040540318 0.0028531073 -0.0030911336 -384.81254 0 278716 -384.81254 -384.81254 0.0055182458 -0.0094123719 0.024935658 0.001031451 -384.81254 0 Loop time of 0.507414 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.230667291 -384.812543352 -384.812543352 Force two-norm initial, final = 14.0795 3.31776e-05 Force max component initial, final = 9.95351 3.04424e-05 Final line search alpha, max atom move = 1 3.04424e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44849 | 0.44849 | 0.44849 | 0.0 | 88.39 Neigh | 0.012362 | 0.012362 | 0.012362 | 0.0 | 2.44 Comm | 0.010242 | 0.010242 | 0.010242 | 0.0 | 2.02 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.12 Other | | 0.03557 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15260 ave 15260 max 15260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15260 Ave neighs/atom = 131.552 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278716 -383.58257 -383.58257 5445.558 4708.4778 4415.4864 7212.7097 -383.58257 0 278800 -383.94048 -383.94048 -85.285518 -4.0462753 -72.47262 -179.33766 -383.94048 0 278900 -383.944 -383.944 40.589019 61.446455 23.784628 36.535973 -383.944 0 279000 -383.94408 -383.94408 8.8090036 8.3961617 8.7234517 9.3073975 -383.94408 0 279100 -383.94408 -383.94408 0.0061320731 0.0065860096 0.0048552934 0.0069549163 -383.94408 0 279200 -383.94408 -383.94408 2.4271176e-05 0.0002419636 4.7556156e-05 -0.00021670623 -383.94408 0 279254 -383.94408 -383.94408 4.562955e-05 6.1197012e-05 3.0562582e-05 4.5129055e-05 -383.94408 0 Loop time of 0.517277 on 1 procs for 538 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.582571778 -383.944077107 -383.944077107 Force two-norm initial, final = 11.9844 1.00756e-07 Force max component initial, final = 8.78812 7.49897e-08 Final line search alpha, max atom move = 1 7.49897e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45109 | 0.45109 | 0.45109 | 0.0 | 87.20 Neigh | 0.017938 | 0.017938 | 0.017938 | 0.0 | 3.47 Comm | 0.011201 | 0.011201 | 0.011201 | 0.0 | 2.17 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.03631 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15248 ave 15248 max 15248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15248 Ave neighs/atom = 131.448 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279254 -382.93541 -382.93541 3634.5469 3403.8412 2250.9988 5248.8008 -382.93541 0 279300 -383.17268 -383.17268 1803.1885 331.641 2145.6742 2932.2502 -383.17268 0 279400 -383.63792 -383.63792 259.06044 77.763058 116.6781 582.74015 -383.63792 0 279500 -383.64388 -383.64388 2.9693997 3.6854444 2.8396155 2.3831392 -383.64388 0 279600 -383.6439 -383.6439 -0.045658363 0.13305856 -0.74097191 0.47093826 -383.6439 0 279700 -383.6439 -383.6439 0.00059621128 0.00071005117 0.00017260181 0.00090598085 -383.6439 0 279800 -383.6439 -383.6439 2.5630036e-06 3.0188642e-06 2.8507415e-06 1.819405e-06 -383.6439 0 279890 -383.6439 -383.6439 -2.965404e-09 -3.9509222e-09 1.4585473e-10 -5.0911446e-09 -383.6439 0 Loop time of 0.571382 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.93541137 -383.643896817 -383.643896817 Force two-norm initial, final = 8.30549 1.66855e-11 Force max component initial, final = 6.44474 6.24276e-12 Final line search alpha, max atom move = 1 6.24276e-12 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51091 | 0.51091 | 0.51091 | 0.0 | 89.42 Neigh | 0.0069344 | 0.0069344 | 0.0069344 | 0.0 | 1.21 Comm | 0.011318 | 0.011318 | 0.011318 | 0.0 | 1.98 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.11 Other | | 0.04146 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15004 ave 15004 max 15004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15004 Ave neighs/atom = 129.345 Neighbor list builds = 17 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279890 -383.03779 -383.03779 2941.3622 2350.1106 1549.4934 4924.4826 -383.03779 0 279900 -383.12976 -383.12976 -383.24058 -334.09717 -665.51915 -150.10542 -383.12976 0 280000 -383.2015 -383.2015 5.1957781 6.9976853 10.914697 -2.3250483 -383.2015 0 280100 -383.20457 -383.20457 -137.9272 -59.249133 -162.47039 -192.06208 -383.20457 0 280200 -383.20488 -383.20488 5.9564307 16.41649 7.497335 -6.044533 -383.20488 0 280300 -383.2049 -383.2049 -1.1245516 -0.078021172 -1.5245339 -1.7710996 -383.2049 0 280400 -383.2049 -383.2049 -1.5064379 -2.6756854 -1.5480724 -0.29555586 -383.2049 0 280500 -383.2049 -383.2049 -0.55450619 -1.1509169 -0.57553578 0.062934136 -383.2049 0 280600 -383.2049 -383.2049 0.23107435 0.15423807 0.30543406 0.23355091 -383.2049 0 280700 -383.2049 -383.2049 0.071710603 0.072896423 0.15238604 -0.010150656 -383.2049 0 280800 -383.2049 -383.2049 0.083226026 -0.017356594 0.16438392 0.10265075 -383.2049 0 280900 -383.2049 -383.2049 0.033745771 0.019176988 0.0078756298 0.074184694 -383.2049 0 281000 -383.2049 -383.2049 -2.4430488e-05 -9.4803254e-05 0.00022710657 -0.00020559478 -383.2049 0 281100 -383.2049 -383.2049 -1.7677432e-08 -1.0869731e-07 -9.4807153e-08 1.5047216e-07 -383.2049 0 281168 -383.2049 -383.2049 -4.1045746e-11 -1.46084e-09 -5.6792992e-10 1.9056327e-09 -383.2049 0 Loop time of 1.11389 on 1 procs for 1278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.037787074 -383.204901417 -383.204901417 Force two-norm initial, final = 7.12948 4.57178e-12 Force max component initial, final = 6.12143 2.36669e-12 Final line search alpha, max atom move = 1 2.36669e-12 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9983 | 0.9983 | 0.9983 | 0.0 | 89.62 Neigh | 0.0090363 | 0.0090363 | 0.0090363 | 0.0 | 0.81 Comm | 0.022507 | 0.022507 | 0.022507 | 0.0 | 2.02 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.12 Other | | 0.08249 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14964 ave 14964 max 14964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14964 Ave neighs/atom = 129 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281168 -382.40759 -382.40759 3058.9014 3875.5433 897.46373 4403.6972 -382.40759 0 281200 -382.58347 -382.58347 -102.66672 -493.05884 180.6271 4.4315847 -382.58347 0 281300 -382.62779 -382.62779 10.323138 8.7365548 2.3564376 19.876421 -382.62779 0 281400 -382.62871 -382.62871 -2.5304886 5.8001462 5.4603013 -18.851913 -382.62871 0 281500 -382.62872 -382.62872 0.045251914 0.0054105328 0.085355812 0.044989396 -382.62872 0 281508 -382.62872 -382.62872 0.0012346657 0.0039395035 -0.0022588457 0.0020233393 -382.62872 0 Loop time of 0.318423 on 1 procs for 340 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.407593353 -382.628716587 -382.628716587 Force two-norm initial, final = 7.50491 2.26707e-05 Force max component initial, final = 5.50526 5.34128e-06 Final line search alpha, max atom move = 1 5.34128e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27505 | 0.27505 | 0.27505 | 0.0 | 86.38 Neigh | 0.012728 | 0.012728 | 0.012728 | 0.0 | 4.00 Comm | 0.0067608 | 0.0067608 | 0.0067608 | 0.0 | 2.12 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.12 Other | | 0.02337 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281508 -381.61788 -381.61788 2714.6889 3895.865 323.60029 3924.6015 -381.61788 0 281600 -381.90374 -381.90374 -18.723584 -3.3556576 -24.231478 -28.583617 -381.90374 0 281700 -381.90587 -381.90587 -0.15647656 0.21901591 -2.9967857 2.3083401 -381.90587 0 281800 -381.90589 -381.90589 -1.2069316 -0.23624544 -3.4720192 0.087469751 -381.90589 0 281900 -381.90589 -381.90589 5.3880594e-05 -0.00063856923 6.6529681e-05 0.00073368133 -381.90589 0 282000 -381.90589 -381.90589 -2.2056644e-07 -2.5655695e-07 -1.9088582e-07 -2.1425655e-07 -381.90589 0 282070 -381.90589 -381.90589 2.4133411e-08 3.171318e-08 -9.1361739e-09 4.9823228e-08 -381.90589 0 Loop time of 0.529086 on 1 procs for 562 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.617881518 -381.905886701 -381.905886701 Force two-norm initial, final = 7.16567 7.57427e-11 Force max component initial, final = 4.93609 6.26703e-11 Final line search alpha, max atom move = 1 6.26703e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46435 | 0.46435 | 0.46435 | 0.0 | 87.76 Neigh | 0.015445 | 0.015445 | 0.015445 | 0.0 | 2.92 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 2.04 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.03778 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 15016 ave 15016 max 15016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15016 Ave neighs/atom = 129.448 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282070 -380.81982 -380.81982 2586.1009 3711.195 116.08892 3931.0188 -380.81982 0 282100 -381.05981 -381.05981 266.01042 82.315585 542.84611 172.86956 -381.05981 0 282200 -381.1048 -381.1048 22.555682 24.73259 97.96695 -55.032494 -381.1048 0 282300 -381.10583 -381.10583 -21.534671 -35.475578 -7.5884801 -21.539956 -381.10583 0 282400 -381.10585 -381.10585 0.40709277 -0.19246117 0.31330014 1.1004394 -381.10585 0 282500 -381.10585 -381.10585 -0.065181638 -0.030580243 -0.1583451 -0.0066195701 -381.10585 0 282600 -381.10585 -381.10585 -0.015834623 -0.025590834 0.032831093 -0.054744126 -381.10585 0 282700 -381.10585 -381.10585 0.03124587 0.048813421 0.0029978656 0.041926325 -381.10585 0 282800 -381.10585 -381.10585 -0.00032937896 -0.0014906575 0.0065422134 -0.0060396928 -381.10585 0 282900 -381.10585 -381.10585 2.1246419e-07 2.6202105e-07 2.1716836e-07 1.5820317e-07 -381.10585 0 283000 -381.10585 -381.10585 3.5367098e-10 -1.8329596e-10 1.5684138e-09 -3.2410494e-10 -381.10585 0 283072 -381.10585 -381.10585 2.6753925e-10 -9.9229331e-10 1.7031322e-09 9.1778843e-11 -381.10585 0 Loop time of 0.90882 on 1 procs for 1002 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.819815293 -381.105846879 -381.105846879 Force two-norm initial, final = 7.18002 3.33748e-12 Force max component initial, final = 4.97474 2.16646e-12 Final line search alpha, max atom move = 1 2.16646e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82035 | 0.82035 | 0.82035 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 2.03 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.13 Other | | 0.06863 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283072 -380.11385 -380.11385 2466.372 2900.559 178.23038 4320.3266 -380.11385 0 283100 -380.38198 -380.38198 -158.53483 -106.05906 190.25305 -559.79848 -380.38198 0 283200 -380.41881 -380.41881 -95.125583 -30.737213 -53.777175 -200.86236 -380.41881 0 283300 -380.42157 -380.42157 -1.0782571 -0.58724594 0.19882304 -2.8463484 -380.42157 0 283400 -380.42166 -380.42166 -2.1780247 -0.48948895 -3.1799264 -2.8646587 -380.42166 0 283500 -380.42166 -380.42166 0.00047171508 -0.00012349074 0.00045925976 0.0010793762 -380.42166 0 283600 -380.42166 -380.42166 1.6839487e-05 1.9361906e-05 2.0443222e-06 2.9112233e-05 -380.42166 0 283700 -380.42166 -380.42166 1.6642118e-08 2.5739408e-08 1.8312259e-08 5.8746861e-09 -380.42166 0 283713 -380.42166 -380.42166 -3.5189879e-09 -3.6988235e-09 -6.7683301e-09 -8.9810303e-11 -380.42166 0 Loop time of 0.576056 on 1 procs for 641 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.113849977 -380.421656042 -380.421656042 Force two-norm initial, final = 7.08685 1.32874e-11 Force max component initial, final = 5.49794 8.66498e-12 Final line search alpha, max atom move = 1 8.66498e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52058 | 0.52058 | 0.52058 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011379 | 0.011379 | 0.011379 | 0.0 | 1.98 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.12 Other | | 0.04329 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283713 -379.78014 -379.78014 1808.8038 1918.6087 -150.86086 3658.6635 -379.78014 0 283800 -379.98499 -379.98499 -34.207196 -42.736713 -90.019397 30.134523 -379.98499 0 283900 -379.98975 -379.98975 0.60555786 -2.0371409 6.3005659 -2.4467514 -379.98975 0 284000 -379.98978 -379.98978 -0.021829569 -0.35497419 -0.012473389 0.30195887 -379.98978 0 284100 -379.98978 -379.98978 -0.00021714896 -0.000519768 -0.00022377401 9.2095127e-05 -379.98978 0 284141 -379.98978 -379.98978 4.0087964e-07 -7.3058936e-07 -4.046146e-07 2.3378429e-06 -379.98978 0 Loop time of 0.389953 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.780142685 -379.989777305 -379.989777305 Force two-norm initial, final = 5.75012 3.26541e-09 Force max component initial, final = 4.68561 2.99548e-09 Final line search alpha, max atom move = 1 2.99548e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34623 | 0.34623 | 0.34623 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075753 | 0.0075753 | 0.0075753 | 0.0 | 1.94 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.13 Other | | 0.03558 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284141 -379.56173 -379.56173 740.61759 192.78932 -348.25533 2377.3188 -379.56173 0 284200 -379.73775 -379.73775 -67.253464 158.42834 -106.35081 -253.83793 -379.73775 0 284300 -379.74445 -379.74445 14.693775 34.695832 37.796945 -28.411452 -379.74445 0 284400 -379.74456 -379.74456 2.3564229 -2.4342037 0.51991271 8.9835597 -379.74456 0 284500 -379.74456 -379.74456 -0.036042971 -0.26262566 -0.46205788 0.61655462 -379.74456 0 284600 -379.74456 -379.74456 0.0076858979 0.0091438508 0.0059916659 0.007922177 -379.74456 0 284602 -379.74456 -379.74456 -0.0079366068 -0.025455647 0.046300626 -0.0446548 -379.74456 0 Loop time of 0.405589 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.56172615 -379.744563661 -379.744563661 Force two-norm initial, final = 3.70825 8.98363e-05 Force max component initial, final = 3.05766 5.97172e-05 Final line search alpha, max atom move = 1 5.97172e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36718 | 0.36718 | 0.36718 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078864 | 0.0078864 | 0.0078864 | 0.0 | 1.94 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.02993 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284602 -379.56728 -379.56728 12.176029 -486.7908 -503.77371 1027.0926 -379.56728 0 284700 -379.74354 -379.74354 12.547748 6.3231806 35.634572 -4.3145086 -379.74354 0 284800 -379.74858 -379.74858 1.9954609 -2.9408564 0.53994281 8.3872962 -379.74858 0 284900 -379.74877 -379.74877 -0.32794217 -0.2652247 -0.24267874 -0.47592307 -379.74877 0 285000 -379.74877 -379.74877 -0.0013044148 -0.0014272756 -0.0015998266 -0.00088614226 -379.74877 0 285013 -379.74877 -379.74877 -6.6734652e-05 -1.219977e-05 0.0008678008 -0.001055805 -379.74877 0 Loop time of 0.349708 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.567282622 -379.748774129 -379.748774129 Force two-norm initial, final = 2.43934 1.77099e-06 Force max component initial, final = 1.32541 1.36149e-06 Final line search alpha, max atom move = 1 1.36149e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31581 | 0.31581 | 0.31581 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069268 | 0.0069268 | 0.0069268 | 0.0 | 1.98 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.12 Other | | 0.02648 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285013 -379.78004 -379.78004 -801.09439 -1156.8829 -1006.39 -240.01035 -379.78004 0 285100 -379.92632 -379.92632 -48.668876 14.637535 -98.515355 -62.128809 -379.92632 0 285200 -379.9264 -379.9264 -4.8303601 -1.2871298 -7.6936971 -5.5102533 -379.9264 0 285300 -379.9264 -379.9264 -1.0988996 -2.2233808 -0.24719053 -0.82612757 -379.9264 0 285400 -379.9264 -379.9264 0.032740355 0.041792313 0.011792676 0.044636075 -379.9264 0 285500 -379.9264 -379.9264 0.00011837047 0.00032861866 0.00045746193 -0.00043096918 -379.9264 0 285600 -379.9264 -379.9264 -2.4894814e-07 5.9214382e-06 -1.1607427e-05 4.9391449e-06 -379.9264 0 285700 -379.9264 -379.9264 4.4190046e-09 2.2686618e-08 1.0092674e-08 -1.9522279e-08 -379.9264 0 285800 -379.9264 -379.9264 6.1431312e-10 8.2489289e-10 9.8924163e-10 2.8804828e-11 -379.9264 0 285825 -379.9264 -379.9264 -1.743998e-09 -7.1867616e-09 -2.0781662e-09 4.0329339e-09 -379.9264 0 Loop time of 0.782551 on 1 procs for 812 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.780041934 -379.926400717 -379.926400717 Force two-norm initial, final = 2.54014 1.11349e-11 Force max component initial, final = 1.49602 9.28797e-12 Final line search alpha, max atom move = 1 9.28797e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70719 | 0.70719 | 0.70719 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015757 | 0.015757 | 0.015757 | 0.0 | 2.01 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.11 Other | | 0.05856 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285825 -380.0896 -380.0896 -1518.3071 -1868.091 -1503.6644 -1183.1658 -380.0896 0 285900 -380.25484 -380.25484 14.865586 66.308729 48.881745 -70.593718 -380.25484 0 286000 -380.2563 -380.2563 -34.875761 -37.638814 -58.326853 -8.6616172 -380.2563 0 286100 -380.25638 -380.25638 0.018184789 -0.098361076 -0.23981873 0.39273417 -380.25638 0 286200 -380.25638 -380.25638 -0.00017177055 0.0062817732 -0.0044731212 -0.0023239636 -380.25638 0 286300 -380.25638 -380.25638 9.3393987e-07 6.5074344e-07 9.7636926e-07 1.1747069e-06 -380.25638 0 286400 -380.25638 -380.25638 -1.9081519e-09 -5.0791065e-09 8.8871361e-09 -9.5324853e-09 -380.25638 0 286411 -380.25638 -380.25638 1.2692137e-08 1.3289937e-08 1.1496257e-08 1.3290218e-08 -380.25638 0 Loop time of 0.582175 on 1 procs for 586 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.089597048 -380.256384993 -380.256384993 Force two-norm initial, final = 3.70608 2.88618e-11 Force max component initial, final = 2.41206 1.71508e-11 Final line search alpha, max atom move = 1 1.71508e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52435 | 0.52435 | 0.52435 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015697 | 0.015697 | 0.015697 | 0.0 | 2.70 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.11 Other | | 0.04133 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286411 -380.50914 -380.50914 -1644.2055 -1962.8982 -1655.2996 -1314.4186 -380.50914 0 286500 -380.69457 -380.69457 9.9706691 -0.84001914 28.988385 1.7636416 -380.69457 0 286600 -380.69635 -380.69635 17.916179 11.847971 19.818162 22.082404 -380.69635 0 286700 -380.69646 -380.69646 5.0778853 4.1263324 4.1926525 6.9146709 -380.69646 0 286800 -380.69646 -380.69646 -0.0078219408 -0.0078127907 -0.0058742653 -0.0097787664 -380.69646 0 286900 -380.69646 -380.69646 -3.0417363e-05 -3.0555072e-05 -2.9316794e-05 -3.1380223e-05 -380.69646 0 287000 -380.69646 -380.69646 -1.1773862e-08 3.5404032e-08 -6.9050939e-08 -1.6746782e-09 -380.69646 0 287032 -380.69646 -380.69646 -2.3195399e-09 -1.7692844e-09 -6.360257e-09 1.1709217e-09 -380.69646 0 Loop time of 0.633453 on 1 procs for 621 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.509139498 -380.696458236 -380.696458236 Force two-norm initial, final = 3.89038 1.06958e-11 Force max component initial, final = 2.52465 8.14242e-12 Final line search alpha, max atom move = 1 8.14242e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57426 | 0.57426 | 0.57426 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 2.11 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.11 Other | | 0.04504 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287032 -380.96632 -380.96632 -2024.347 -2487.2727 -1964.7648 -1621.0035 -380.96632 0 287100 -381.21979 -381.21979 -35.517064 -37.626285 1.3759275 -70.300834 -381.21979 0 287200 -381.24216 -381.24216 -4.07719 -19.261715 -17.992495 25.02264 -381.24216 0 287300 -381.24218 -381.24218 0.042031967 -0.025494976 0.27759755 -0.12600668 -381.24218 0 287400 -381.24218 -381.24218 -0.11643863 -0.14499507 -0.11905486 -0.085265978 -381.24218 0 287500 -381.24218 -381.24218 -0.015105447 -0.00075740394 -0.033954979 -0.010603958 -381.24218 0 287502 -381.24218 -381.24218 -0.0036588976 -0.015808824 0.01039377 -0.0055616389 -381.24218 0 Loop time of 0.482107 on 1 procs for 470 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.966319181 -381.242184721 -381.242184721 Force two-norm initial, final = 4.65361 3.42192e-05 Force max component initial, final = 3.18375 2.00654e-05 Final line search alpha, max atom move = 1 2.00654e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42951 | 0.42951 | 0.42951 | 0.0 | 89.09 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 2.19 Comm | 0.0091615 | 0.0091615 | 0.0091615 | 0.0 | 1.90 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.11 Other | | 0.03225 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287502 -381.54889 -381.54889 -2328.6814 -3384.039 -2018.4316 -1583.5735 -381.54889 0 287600 -384.38264 -384.38264 1080.6023 1154.246 108.37963 1979.1813 -384.38264 0 287700 -384.63313 -384.63313 8.0556395 3.9823047 4.5585089 15.626105 -384.63313 0 287800 -384.63314 -384.63314 -0.96263882 -0.5912625 -0.81116215 -1.4854918 -384.63314 0 287900 -384.63314 -384.63314 -0.18527129 -0.15558351 -0.2258462 -0.17438417 -384.63314 0 288000 -384.63314 -384.63314 9.1806221e-05 0.00027068424 -0.0001912712 0.00019600562 -384.63314 0 288100 -384.63314 -384.63314 5.9075477e-07 5.4292762e-07 8.2784884e-07 4.0148784e-07 -384.63314 0 288172 -384.63314 -384.63314 -2.2377012e-09 1.46882e-08 -1.0505995e-08 -1.0895309e-08 -384.63314 0 Loop time of 0.618038 on 1 procs for 670 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.548888612 -384.633141285 -384.633141285 Force two-norm initial, final = 5.44036 2.69109e-11 Force max component initial, final = 4.29786 1.82287e-11 Final line search alpha, max atom move = 1 1.82287e-11 Iterations, force evaluations = 670 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54812 | 0.54812 | 0.54812 | 0.0 | 88.69 Neigh | 0.013921 | 0.013921 | 0.013921 | 0.0 | 2.25 Comm | 0.012232 | 0.012232 | 0.012232 | 0.0 | 1.98 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.11 Other | | 0.04293 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288172 -384.71981 -384.71981 -1020.004 -1390.3749 -1041.314 -628.32305 -384.71981 0 288200 -384.77766 -384.77766 -84.456541 -81.895167 -90.624592 -80.849864 -384.77766 0 288300 -384.78512 -384.78512 10.369594 39.400951 4.3982071 -12.690377 -384.78512 0 288400 -384.78526 -384.78526 -2.427954 -1.7015872 -7.4524623 1.8701874 -384.78526 0 288500 -384.78527 -384.78527 0.083306702 0.055978531 0.41327699 -0.21933542 -384.78527 0 288581 -384.78527 -384.78527 -0.000518958 -0.00050057334 -0.00053888009 -0.00051742057 -384.78527 0 Loop time of 0.369585 on 1 procs for 409 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.719809511 -384.785266202 -384.785266202 Force two-norm initial, final = 2.38758 1.13693e-06 Force max component initial, final = 1.71962 6.66033e-07 Final line search alpha, max atom move = 1 6.66033e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33148 | 0.33148 | 0.33148 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007273 | 0.007273 | 0.007273 | 0.0 | 1.97 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.12 Other | | 0.03032 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288581 -384.81026 -384.81026 -965.05176 -1233.8208 -610.99303 -1050.3414 -384.81026 0 288600 -384.85539 -384.85539 -39.871226 20.193652 44.439393 -184.24672 -384.85539 0 288700 -384.86565 -384.86565 49.59111 29.231278 82.05582 37.486231 -384.86565 0 288800 -384.86573 -384.86573 -0.91122945 -0.67869392 -1.4160563 -0.63893814 -384.86573 0 288900 -384.86573 -384.86573 0.041810298 -0.26989772 0.63575879 -0.24043018 -384.86573 0 289000 -384.86573 -384.86573 -0.0021570842 -0.0025235574 0.0022932203 -0.0062409154 -384.86573 0 289100 -384.86573 -384.86573 -2.4930707e-06 -2.6540203e-05 2.3377023e-05 -4.3160319e-06 -384.86573 0 289200 -384.86573 -384.86573 -3.0922824e-08 -4.0759221e-08 -2.3761678e-08 -2.8247573e-08 -384.86573 0 289272 -384.86573 -384.86573 4.9743762e-09 1.4524369e-09 -2.4582799e-09 1.5928972e-08 -384.86573 0 Loop time of 0.71233 on 1 procs for 691 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.810258157 -384.865732921 -384.865732921 Force two-norm initial, final = 2.22416 2.01045e-11 Force max component initial, final = 1.52422 1.96527e-11 Final line search alpha, max atom move = 1 1.96527e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63133 | 0.63133 | 0.63133 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012471 | 0.012471 | 0.012471 | 0.0 | 1.75 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.11 Other | | 0.06762 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289272 -384.92196 -384.92196 -601.522 -711.32958 -137.37682 -955.8596 -384.92196 0 289300 -384.9692 -384.9692 20.813422 -0.512516 103.1489 -40.196115 -384.9692 0 289400 -384.97929 -384.97929 45.059286 -40.67686 83.655795 92.198922 -384.97929 0 289500 -384.97936 -384.97936 0.34958077 1.0200742 -0.022025105 0.050693259 -384.97936 0 289600 -384.97936 -384.97936 0.28040647 0.53470588 0.415062 -0.10854848 -384.97936 0 289700 -384.97936 -384.97936 0.15481238 0.44586469 -0.13733964 0.1559121 -384.97936 0 289800 -384.97936 -384.97936 -0.0024731402 -0.082475164 0.10561556 -0.030559815 -384.97936 0 289900 -384.97936 -384.97936 0.040470495 -0.024780979 0.023079562 0.1231129 -384.97936 0 290000 -384.97936 -384.97936 0.0048229343 -0.0045281331 0.0066067559 0.01239018 -384.97936 0 290100 -384.97936 -384.97936 1.9833395e-06 -3.3718041e-06 3.3917111e-07 8.9826513e-06 -384.97936 0 290200 -384.97936 -384.97936 3.5064808e-07 5.6146002e-07 7.6434594e-08 4.1404963e-07 -384.97936 0 290300 -384.97936 -384.97936 4.1720594e-09 1.3604541e-09 6.5453273e-09 4.6103967e-09 -384.97936 0 290313 -384.97936 -384.97936 -2.9551869e-09 1.6995267e-10 -2.880215e-09 -6.1552982e-09 -384.97936 0 Loop time of 1.02636 on 1 procs for 1041 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.921956754 -384.979361912 -384.979361912 Force two-norm initial, final = 1.60766 1.13448e-11 Force max component initial, final = 1.17915 7.58907e-12 Final line search alpha, max atom move = 1 7.58907e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9377 | 0.9377 | 0.9377 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018467 | 0.018467 | 0.018467 | 0.0 | 1.80 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.11 Other | | 0.06887 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290313 -385.09554 -385.09554 220.3997 588.78302 267.99472 -195.57866 -385.09554 0 290400 -385.13912 -385.13912 73.647194 51.056361 89.474662 80.41056 -385.13912 0 290500 -385.13936 -385.13936 0.095638637 -0.36836977 0.35992791 0.29535777 -385.13936 0 290600 -385.13936 -385.13936 0.0081315834 -0.0071303844 -0.052390557 0.083915691 -385.13936 0 290652 -385.13936 -385.13936 -0.0011036167 -0.020148014 0.0062883195 0.010548845 -385.13936 0 Loop time of 0.313987 on 1 procs for 339 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.095538731 -385.139359499 -385.139359499 Force two-norm initial, final = 1.01972 2.98859e-05 Force max component initial, final = 0.726076 2.48397e-05 Final line search alpha, max atom move = 1 2.48397e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2844 | 0.2844 | 0.2844 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006027 | 0.006027 | 0.006027 | 0.0 | 1.92 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.12 Other | | 0.02312 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290652 -385.27659 -385.27659 -689.05136 -515.00052 -17.566572 -1534.587 -385.27659 0 290700 -385.32257 -385.32257 -74.810999 -142.04099 -50.834138 -31.55787 -385.32257 0 290800 -385.32362 -385.32362 -4.1253495 -0.6909437 -9.6474798 -2.037625 -385.32362 0 290900 -385.32363 -385.32363 -0.016667884 0.00070558905 -0.067770962 0.017061721 -385.32363 0 291000 -385.32363 -385.32363 -4.3342682e-05 -4.2302181e-05 -6.1534226e-05 -2.6191639e-05 -385.32363 0 291063 -385.32363 -385.32363 1.9114465e-08 1.4522844e-08 2.5885963e-08 1.6934588e-08 -385.32363 0 Loop time of 0.375723 on 1 procs for 411 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.276587804 -385.32362943 -385.32362943 Force two-norm initial, final = 2.08407 5.41849e-11 Force max component initial, final = 1.89302 3.18742e-11 Final line search alpha, max atom move = 1 3.18742e-11 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34053 | 0.34053 | 0.34053 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072598 | 0.0072598 | 0.0072598 | 0.0 | 1.93 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.13 Other | | 0.02738 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291063 -385.36901 -385.36901 290.28376 2176.181 -26.341121 -1278.9886 -385.36901 0 291100 -385.40054 -385.40054 28.637851 29.379148 30.349309 26.185096 -385.40054 0 291200 -385.40289 -385.40289 24.855936 43.252427 16.046328 15.269054 -385.40289 0 291300 -385.40292 -385.40292 0.066648933 -0.37970552 0.3908335 0.18881881 -385.40292 0 291400 -385.40292 -385.40292 0.00084287305 -0.0022043325 0.0030108593 0.0017220923 -385.40292 0 291500 -385.40292 -385.40292 3.1289867e-08 1.1822238e-08 2.588387e-08 5.6163492e-08 -385.40292 0 291518 -385.40292 -385.40292 -1.2590645e-09 -2.6393386e-09 1.460225e-09 -2.59808e-09 -385.40292 0 Loop time of 0.417972 on 1 procs for 455 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.369012914 -385.402921444 -385.402921444 Force two-norm initial, final = 3.13763 7.21215e-12 Force max component initial, final = 2.6811 3.24123e-12 Final line search alpha, max atom move = 1 3.24123e-12 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37838 | 0.37838 | 0.37838 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080135 | 0.0080135 | 0.0080135 | 0.0 | 1.92 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.12 Other | | 0.03098 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291518 -385.00312 -385.00312 1362.9502 5128.4213 -282.06275 -757.50793 -385.00312 0 291600 -385.04109 -385.04109 -3.6095098 7.6793783 -6.2953374 -12.21257 -385.04109 0 291700 -385.30505 -385.30505 -934.18739 -237.11956 -660.81068 -1904.6319 -385.30505 0 291800 -385.41858 -385.41858 180.71883 196.3331 149.29364 196.52974 -385.41858 0 291900 -385.4244 -385.4244 -9.764318 26.550757 -1.5946841 -54.249027 -385.4244 0 292000 -385.42449 -385.42449 -0.19164229 -0.61825077 0.49471777 -0.45139388 -385.42449 0 292100 -385.42449 -385.42449 -0.07720783 -0.17234593 -0.1256649 0.066387337 -385.42449 0 292160 -385.42449 -385.42449 -0.014006237 -0.01842664 -0.0079423163 -0.015649753 -385.42449 0 Loop time of 0.610445 on 1 procs for 642 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.00311506 -385.424485494 -385.424485494 Force two-norm initial, final = 6.40106 4.41342e-05 Force max component initial, final = 6.31349 2.22083e-05 Final line search alpha, max atom move = 1 2.22083e-05 Iterations, force evaluations = 642 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55271 | 0.55271 | 0.55271 | 0.0 | 90.54 Neigh | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.07 Comm | 0.011748 | 0.011748 | 0.011748 | 0.0 | 1.92 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.04474 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292160 -384.17053 -384.17053 2334.4778 9193.4225 -1133.8117 -1056.1773 -384.17053 0 292200 -384.479 -384.479 378.02524 469.26498 323.66549 341.14525 -384.479 0 292300 -384.50012 -384.50012 10.314377 43.705664 72.519178 -85.281712 -384.50012 0 292400 -384.50091 -384.50091 2.972669 1.5120521 3.0776805 4.3282745 -384.50091 0 292500 -384.50092 -384.50092 0.32776991 1.9425572 -0.1933665 -0.765881 -384.50092 0 292600 -384.50092 -384.50092 0.1280077 0.32941782 0.048266693 0.0063385864 -384.50092 0 292635 -384.50092 -384.50092 -0.0090111241 -0.043428168 -0.015957686 0.032352482 -384.50092 0 Loop time of 0.436499 on 1 procs for 475 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.170534594 -384.500917011 -384.500917011 Force two-norm initial, final = 11.3872 7.99036e-05 Force max component initial, final = 11.1891 5.2854e-05 Final line search alpha, max atom move = 1 5.2854e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39596 | 0.39596 | 0.39596 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083401 | 0.0083401 | 0.0083401 | 0.0 | 1.91 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.12 Other | | 0.03159 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15408 ave 15408 max 15408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15408 Ave neighs/atom = 132.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292635 -382.25182 -382.25182 4139.1585 10379.399 -813.73527 2851.812 -382.25182 0 292700 -383.20001 -383.20001 -139.94097 -103.58547 -139.27951 -176.95792 -383.20001 0 292800 -383.21282 -383.21282 11.234305 16.305158 -24.008116 41.405874 -383.21282 0 292900 -383.21285 -383.21285 -0.67440405 -0.74136834 -1.2495186 -0.032325244 -383.21285 0 293000 -383.21285 -383.21285 0.010661573 0.0048786873 0.031704209 -0.0045981764 -383.21285 0 293100 -383.21285 -383.21285 -8.7531285e-05 -0.00010399552 -9.9467077e-05 -5.9131256e-05 -383.21285 0 293200 -383.21285 -383.21285 -1.1196829e-09 -7.6710292e-10 -4.929071e-09 2.3371252e-09 -383.21285 0 293300 -383.21285 -383.21285 -3.225043e-09 -5.2366814e-09 -3.745185e-09 -6.9326245e-10 -383.21285 0 293320 -383.21285 -383.21285 -3.025721e-09 -2.1179015e-10 -5.79588e-09 -3.0694929e-09 -383.21285 0 Loop time of 0.64335 on 1 procs for 685 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.251821409 -383.212848062 -383.212848062 Force two-norm initial, final = 13.5144 8.27227e-12 Force max component initial, final = 12.676 7.14133e-12 Final line search alpha, max atom move = 1 7.14133e-12 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.562 | 0.562 | 0.562 | 0.0 | 87.36 Neigh | 0.019044 | 0.019044 | 0.019044 | 0.0 | 2.96 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 2.19 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.04731 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15364 ave 15364 max 15364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15364 Ave neighs/atom = 132.448 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293320 -381.34678 -381.34678 3860.9942 6506.4305 -1074.8332 6151.3853 -381.34678 0 293400 -382.14457 -382.14457 218.23107 173.02309 228.41541 253.25471 -382.14457 0 293500 -382.16312 -382.16312 2.9322442 1.7620983 3.8655002 3.169134 -382.16312 0 293600 -382.1632 -382.1632 0.23123962 -0.95385073 1.9402104 -0.29264087 -382.1632 0 293700 -382.16321 -382.16321 0.32327515 0.19485357 -1.1672815 1.9422534 -382.16321 0 293800 -382.16321 -382.16321 -0.0098760288 -0.018590276 -0.033873288 0.022835478 -382.16321 0 293900 -382.16321 -382.16321 -0.0094079429 -0.019657949 -0.036344464 0.027778584 -382.16321 0 293976 -382.16321 -382.16321 0.013702745 0.012483645 0.014231767 0.014392823 -382.16321 0 Loop time of 0.611469 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.346775723 -382.163211087 -382.163211087 Force two-norm initial, final = 11.7559 2.97817e-05 Force max component initial, final = 8.01692 1.77185e-05 Final line search alpha, max atom move = 1 1.77185e-05 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5518 | 0.5518 | 0.5518 | 0.0 | 90.24 Neigh | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.20 Comm | 0.011858 | 0.011858 | 0.011858 | 0.0 | 1.94 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.04575 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 15172 ave 15172 max 15172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15172 Ave neighs/atom = 130.793 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293976 -381.01005 -381.01005 3237.8419 3404.1425 -436.51556 6745.8988 -381.01005 0 294000 -381.48916 -381.48916 -14.159051 839.62379 -523.23676 -358.86418 -381.48916 0 294100 -381.63943 -381.63943 14.267539 -65.783665 -68.353865 176.94015 -381.63943 0 294200 -381.64301 -381.64301 -14.011829 -33.194359 35.243006 -44.084134 -381.64301 0 294300 -381.64315 -381.64315 0.55826459 1.4420215 -0.075380572 0.30815281 -381.64315 0 294400 -381.64315 -381.64315 -0.099461955 0.12373261 -0.29797176 -0.12414672 -381.64315 0 294500 -381.64315 -381.64315 -0.034949881 -0.097530049 -0.10640288 0.099083284 -381.64315 0 294600 -381.64315 -381.64315 -0.0040100736 -0.0023022758 -0.0069212163 -0.0028067288 -381.64315 0 294700 -381.64315 -381.64315 3.3278644e-05 0.00020785441 0.00039925498 -0.00050727346 -381.64315 0 294800 -381.64315 -381.64315 -8.213343e-09 7.2008887e-08 -3.7958126e-08 -5.869079e-08 -381.64315 0 294853 -381.64315 -381.64315 -1.1631941e-09 -1.9198173e-09 2.0252974e-10 -1.7722948e-09 -381.64315 0 Loop time of 0.824394 on 1 procs for 877 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.010052511 -381.643152688 -381.643152688 Force two-norm initial, final = 9.92247 5.06621e-12 Force max component initial, final = 8.4012 2.42675e-12 Final line search alpha, max atom move = 1 2.42675e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7435 | 0.7435 | 0.7435 | 0.0 | 90.19 Neigh | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.15 Comm | 0.016243 | 0.016243 | 0.016243 | 0.0 | 1.97 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.12 Other | | 0.06228 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15000 ave 15000 max 15000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15000 Ave neighs/atom = 129.31 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294853 -381.16618 -381.16618 2032.8844 1847.1796 -319.21604 4570.6897 -381.16618 0 294900 -381.41441 -381.41441 -51.79894 -402.80786 57.925481 189.48556 -381.41441 0 295000 -381.45501 -381.45501 -126.33738 3.6923279 -55.311052 -327.3934 -381.45501 0 295100 -381.45821 -381.45821 -5.478857 -12.080917 0.77288272 -5.1285368 -381.45821 0 295200 -381.45824 -381.45824 -0.36224455 0.0099552153 -0.49765932 -0.59902953 -381.45824 0 295300 -381.45824 -381.45824 0.017128647 0.025419334 0.006815294 0.019151313 -381.45824 0 295400 -381.45824 -381.45824 0.00036232061 0.0069470125 -0.0034087672 -0.0024512835 -381.45824 0 295457 -381.45824 -381.45824 -0.00074967535 -0.0020446917 -0.00045289528 0.00024856096 -381.45824 0 Loop time of 0.565824 on 1 procs for 604 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.166179661 -381.458241535 -381.458241535 Force two-norm initial, final = 6.51958 2.71527e-06 Force max component initial, final = 5.76339 2.60424e-06 Final line search alpha, max atom move = 1 2.60424e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49148 | 0.49148 | 0.49148 | 0.0 | 86.86 Neigh | 0.021192 | 0.021192 | 0.021192 | 0.0 | 3.75 Comm | 0.012025 | 0.012025 | 0.012025 | 0.0 | 2.13 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.11 Other | | 0.04036 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295457 -381.20498 -381.20498 1036.0413 387.32635 -11.94154 2732.739 -381.20498 0 295500 -381.29193 -381.29193 -130.68905 -85.612755 -156.81004 -149.64436 -381.29193 0 295600 -381.29702 -381.29702 -6.7251747 -1.5366968 -19.379425 0.74059778 -381.29702 0 295700 -381.29708 -381.29708 2.0151966 9.5593894 1.5668788 -5.0806783 -381.29708 0 295800 -381.2971 -381.2971 0.33372824 -4.9550493 5.9009869 0.055247122 -381.2971 0 295900 -381.2971 -381.2971 0.0651433 0.14828378 0.0030051291 0.044140991 -381.2971 0 296000 -381.2971 -381.2971 0.00041181085 0.0030549456 -0.0012163128 -0.00060320026 -381.2971 0 296100 -381.2971 -381.2971 -4.6577942e-06 6.7611458e-05 -4.3391733e-05 -3.8193108e-05 -381.2971 0 296200 -381.2971 -381.2971 3.048684e-08 -1.9266356e-07 6.7016623e-07 -3.8604215e-07 -381.2971 0 296300 -381.2971 -381.2971 1.217569e-09 3.9308988e-09 7.9229559e-10 -1.0704875e-09 -381.2971 0 296309 -381.2971 -381.2971 -5.7778849e-10 1.5068384e-09 -2.1560906e-10 -3.0245948e-09 -381.2971 0 Loop time of 0.786932 on 1 procs for 852 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.204984465 -381.297103797 -381.297103797 Force two-norm initial, final = 3.72938 4.68779e-12 Force max component initial, final = 3.47534 3.84779e-12 Final line search alpha, max atom move = 1 3.84779e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71114 | 0.71114 | 0.71114 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015647 | 0.015647 | 0.015647 | 0.0 | 1.99 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.11 Other | | 0.05908 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296309 -381.1225 -381.1225 1044.2117 479.46155 164.98368 2488.19 -381.1225 0 296400 -381.17885 -381.17885 -10.229601 -16.489896 -24.39812 10.199214 -381.17885 0 296500 -381.17907 -381.17907 2.8082797 5.2263572 1.7525857 1.4458962 -381.17907 0 296600 -381.17907 -381.17907 0.67946671 0.84513757 1.0329172 0.16034536 -381.17907 0 296700 -381.17907 -381.17907 0.14163122 0.22512801 0.13937327 0.06039237 -381.17907 0 296800 -381.17907 -381.17907 0.003188749 0.00077410203 0.0063928648 0.0023992802 -381.17907 0 296875 -381.17907 -381.17907 0.00014342373 0.0001388181 0.00038171097 -9.0257887e-05 -381.17907 0 Loop time of 0.519777 on 1 procs for 566 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.122498264 -381.179067225 -381.179067225 Force two-norm initial, final = 3.39469 5.82302e-07 Force max component initial, final = 3.17537 4.88412e-07 Final line search alpha, max atom move = 1 4.88412e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46817 | 0.46817 | 0.46817 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010327 | 0.010327 | 0.010327 | 0.0 | 1.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.13 Other | | 0.04051 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296875 -381.05979 -381.05979 647.98072 198.00094 143.65691 1602.2843 -381.05979 0 296900 -381.08333 -381.08333 20.544239 16.195361 26.462878 18.974478 -381.08333 0 297000 -381.08529 -381.08529 3.3912011 1.7250547 13.900197 -5.4516485 -381.08529 0 297100 -381.08531 -381.08531 -0.36340771 -0.56789766 -0.3172408 -0.20508467 -381.08531 0 297200 -381.08531 -381.08531 -0.00038230476 -0.00042102097 -0.00041146952 -0.00031442381 -381.08531 0 297300 -381.08531 -381.08531 -5.9387948e-08 2.473534e-09 -5.6238108e-08 -1.2439927e-07 -381.08531 0 297363 -381.08531 -381.08531 -1.3617717e-09 -1.7133943e-09 -2.3441195e-09 -2.7801274e-11 -381.08531 0 Loop time of 0.440316 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.059790901 -381.085306753 -381.085306753 Force two-norm initial, final = 2.1913 4.40308e-12 Force max component initial, final = 2.05042 3.00453e-12 Final line search alpha, max atom move = 1 3.00453e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39728 | 0.39728 | 0.39728 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089889 | 0.0089889 | 0.0089889 | 0.0 | 2.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.03344 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297363 -380.99824 -380.99824 542.18963 393.35929 130.63979 1102.5698 -380.99824 0 297400 -381.00993 -381.00993 -10.768976 -88.541842 62.342654 -6.1077404 -381.00993 0 297500 -381.01015 -381.01015 0.38285906 2.959384 0.01527159 -1.8260784 -381.01015 0 297600 -381.01015 -381.01015 0.018122913 0.060807978 -0.043967829 0.037528589 -381.01015 0 297700 -381.01015 -381.01015 0.0056899001 0.0035114247 0.0083950754 0.0051632001 -381.01015 0 297729 -381.01015 -381.01015 -0.00047061765 -0.00049954766 -0.00045104725 -0.00046125803 -381.01015 0 Loop time of 0.344148 on 1 procs for 366 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.998240108 -381.010149154 -381.010149154 Force two-norm initial, final = 1.58019 1.06306e-06 Force max component initial, final = 1.41337 6.40981e-07 Final line search alpha, max atom move = 1 6.40981e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31097 | 0.31097 | 0.31097 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067713 | 0.0067713 | 0.0067713 | 0.0 | 1.97 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.15 Other | | 0.02583 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297729 -380.9417 -380.9417 347.28425 294.01902 167.78456 580.04917 -380.9417 0 297800 -380.94489 -380.94489 2.1725013 6.2136996 3.0998409 -2.7960368 -380.94489 0 297900 -380.94494 -380.94494 -5.0144015 -6.3676799 -4.2704749 -4.4050498 -380.94494 0 298000 -380.94494 -380.94494 0.84477722 0.84454531 0.82325754 0.86652882 -380.94494 0 298100 -380.94494 -380.94494 0.14872072 0.20021385 0.13861188 0.10733642 -380.94494 0 298200 -380.94494 -380.94494 0.00010096249 6.0121754e-05 0.00013546954 0.00010729617 -380.94494 0 298278 -380.94494 -380.94494 1.9630934e-07 -2.6030708e-07 -5.2959437e-07 1.3788295e-06 -380.94494 0 Loop time of 0.500387 on 1 procs for 549 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.941695696 -380.944940879 -380.944940879 Force two-norm initial, final = 0.885642 1.96495e-09 Force max component initial, final = 0.744528 1.77012e-09 Final line search alpha, max atom move = 1 1.77012e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45066 | 0.45066 | 0.45066 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01003 | 0.01003 | 0.01003 | 0.0 | 2.00 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.13 Other | | 0.03895 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298278 -380.88131 -380.88131 377.16294 461.63506 279.55844 390.29532 -380.88131 0 298300 -380.88303 -380.88303 13.543536 28.023177 26.525937 -13.918506 -380.88303 0 298400 -380.88367 -380.88367 5.7524958 34.471191 -21.656527 4.4428232 -380.88367 0 298500 -380.88373 -380.88373 1.5510881 1.3714741 2.6987519 0.58303827 -380.88373 0 298600 -380.88373 -380.88373 0.37643849 0.67494632 -0.10621043 0.56057957 -380.88373 0 298700 -380.88373 -380.88373 -0.36407193 0.074210499 -0.46386613 -0.70256015 -380.88373 0 298800 -380.88373 -380.88373 -0.01923356 -0.08377915 0.015347936 0.010730535 -380.88373 0 298900 -380.88373 -380.88373 -0.0061584661 -0.0060661195 -0.0045769947 -0.0078322841 -380.88373 0 298961 -380.88373 -380.88373 0.0048609341 0.010049293 0.0059234592 -0.0013899495 -380.88373 0 Loop time of 0.611573 on 1 procs for 683 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.881308347 -380.883728881 -380.883728881 Force two-norm initial, final = 0.859527 1.56907e-05 Force max component initial, final = 0.592978 1.29159e-05 Final line search alpha, max atom move = 1 1.29159e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55164 | 0.55164 | 0.55164 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012374 | 0.012374 | 0.012374 | 0.0 | 2.02 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.13 Other | | 0.04663 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298961 -380.85705 -380.85705 297.20825 632.27461 234.89394 24.456195 -380.85705 0 299000 -380.86017 -380.86017 38.479277 10.022685 84.248024 21.167123 -380.86017 0 299100 -380.86039 -380.86039 -0.78105554 -4.872716 -1.9297871 4.4593365 -380.86039 0 299200 -380.8604 -380.8604 -0.80403214 -0.48614339 -0.89422322 -1.0317298 -380.8604 0 299300 -380.8604 -380.8604 -0.34358742 -0.63276577 -0.20961157 -0.18838492 -380.8604 0 299400 -380.8604 -380.8604 -0.00017649486 0.00043229931 -0.00056674619 -0.00039503768 -380.8604 0 299500 -380.8604 -380.8604 -4.3237315e-06 4.4331792e-05 3.1029798e-05 -8.8332784e-05 -380.8604 0 299600 -380.8604 -380.8604 -9.3024575e-08 -2.9677438e-07 1.4516425e-07 -1.274636e-07 -380.8604 0 299687 -380.8604 -380.8604 -5.4036988e-12 2.015594e-09 6.9791468e-09 -9.0109519e-09 -380.8604 0 Loop time of 0.643021 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.857052047 -380.86040169 -380.86040169 Force two-norm initial, final = 0.896134 1.68234e-11 Force max component initial, final = 0.812782 1.15866e-11 Final line search alpha, max atom move = 1 1.15866e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57993 | 0.57993 | 0.57993 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013102 | 0.013102 | 0.013102 | 0.0 | 2.04 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.11 Other | | 0.04913 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299687 -380.85202 -380.85202 -189.3119 98.54004 97.555799 -764.03153 -380.85202 0 299700 -380.8658 -380.8658 -84.228541 -124.91894 -174.91351 47.146824 -380.8658 0 299800 -380.90431 -380.90431 -68.091967 -302.12857 52.650206 45.202462 -380.90431 0 299900 -380.90589 -380.90589 -6.9641267 -1.946655 -11.788292 -7.1574328 -380.90589 0 300000 -380.90591 -380.90591 0.041126397 -0.10656262 0.47429689 -0.24435508 -380.90591 0 300100 -380.90591 -380.90591 0.00095377869 -0.00032449197 0.0036061516 -0.00042032356 -380.90591 0 300140 -380.90591 -380.90591 -0.00018374253 -0.00015445822 -0.00041081689 1.4047524e-05 -380.90591 0 Loop time of 0.436247 on 1 procs for 453 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.852018421 -380.905914384 -380.905914384 Force two-norm initial, final = 1.08482 1.11354e-06 Force max component initial, final = 0.982402 5.25638e-07 Final line search alpha, max atom move = 1 5.25638e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37657 | 0.37657 | 0.37657 | 0.0 | 86.32 Neigh | 0.018667 | 0.018667 | 0.018667 | 0.0 | 4.28 Comm | 0.0093555 | 0.0093555 | 0.0093555 | 0.0 | 2.14 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.11 Other | | 0.03107 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300140 -381.05331 -381.05331 -793.00719 -238.99395 -12.523219 -2127.5044 -381.05331 0 300200 -381.14213 -381.14213 -106.29089 -58.954758 -371.5684 111.6505 -381.14213 0 300300 -381.14788 -381.14788 25.826465 3.3822822 35.33449 38.762623 -381.14788 0 300400 -381.14792 -381.14792 -0.24137393 0.20562321 -0.45599723 -0.47374775 -381.14792 0 300500 -381.14792 -381.14792 -0.61449362 -0.67582217 -0.52024752 -0.64741116 -381.14792 0 300600 -381.14792 -381.14792 -5.4303014e-06 -1.0439892e-06 -2.8487986e-05 1.3241071e-05 -381.14792 0 300700 -381.14792 -381.14792 -3.8681228e-08 3.3082464e-07 -6.7742156e-07 2.3055323e-07 -381.14792 0 300790 -381.14792 -381.14792 1.421778e-09 2.7513078e-10 1.8431451e-09 2.147058e-09 -381.14792 0 Loop time of 0.592685 on 1 procs for 650 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.053310448 -381.147921414 -381.147921414 Force two-norm initial, final = 2.85393 4.38721e-12 Force max component initial, final = 2.72115 2.74662e-12 Final line search alpha, max atom move = 1 2.74662e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53612 | 0.53612 | 0.53612 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011613 | 0.011613 | 0.011613 | 0.0 | 1.96 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.04413 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300790 -381.43242 -381.43242 -932.54222 -324.37297 -166.89338 -2306.3603 -381.43242 0 300800 -381.49129 -381.49129 592.23206 -489.35345 1541.0337 725.01593 -381.49129 0 300900 -381.51311 -381.51311 -6.5229832 3.626959 -18.381846 -4.8140621 -381.51311 0 301000 -381.51319 -381.51319 0.59225684 -0.3153258 8.7913739 -6.6992776 -381.51319 0 301100 -381.51319 -381.51319 -0.064768432 -0.057338808 -0.097161317 -0.03980517 -381.51319 0 301200 -381.51319 -381.51319 -3.6513138e-05 0.00044688612 -0.00024450635 -0.00031191918 -381.51319 0 301300 -381.51319 -381.51319 2.6734129e-09 4.8442112e-09 2.9661934e-09 2.0983415e-10 -381.51319 0 301356 -381.51319 -381.51319 -6.0411723e-10 -1.2019087e-09 -5.4394013e-10 -6.65029e-11 -381.51319 0 Loop time of 0.521893 on 1 procs for 566 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.432421734 -381.513187366 -381.513187366 Force two-norm initial, final = 3.13907 2.67848e-12 Force max component initial, final = 2.93582 1.52434e-12 Final line search alpha, max atom move = 1 1.52434e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47226 | 0.47226 | 0.47226 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010343 | 0.010343 | 0.010343 | 0.0 | 1.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.12 Other | | 0.03857 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301356 -381.79328 -381.79328 -912.07533 -693.34225 45.305864 -2088.1896 -381.79328 0 301400 -381.88382 -381.88382 97.032407 51.857461 63.259476 175.98029 -381.88382 0 301500 -381.88491 -381.88491 2.2477548 -4.2656504 4.2401901 6.7687245 -381.88491 0 301600 -381.88491 -381.88491 0.35882842 -0.12647768 1.1195743 0.083388627 -381.88491 0 301700 -381.88491 -381.88491 0.033819607 0.078744106 -0.020079576 0.042794293 -381.88491 0 301800 -381.88491 -381.88491 3.0895904e-06 -1.0412877e-06 5.156382e-06 5.1536767e-06 -381.88491 0 301900 -381.88491 -381.88491 7.8378731e-09 9.1176828e-09 9.4669113e-09 4.9290253e-09 -381.88491 0 302000 -381.88491 -381.88491 1.3755766e-09 8.376876e-10 2.8556025e-09 4.3343957e-10 -381.88491 0 302023 -381.88491 -381.88491 1.3870008e-09 -1.3947413e-09 -7.9936546e-11 5.6356802e-09 -381.88491 0 Loop time of 0.607796 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.793276874 -381.884906978 -381.884906978 Force two-norm initial, final = 2.98682 7.86342e-12 Force max component initial, final = 2.64943 7.14873e-12 Final line search alpha, max atom move = 1 7.14873e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54947 | 0.54947 | 0.54947 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012142 | 0.012142 | 0.012142 | 0.0 | 2.00 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.0453 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14916 ave 14916 max 14916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14916 Ave neighs/atom = 128.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302023 -382.18255 -382.18255 -1317.8873 -1902.7592 48.500055 -2099.4028 -382.18255 0 302100 -382.32511 -382.32511 -96.188664 -237.81032 -273.11111 222.35544 -382.32511 0 302200 -382.32994 -382.32994 4.5646516 5.2288576 3.0789424 5.3861548 -382.32994 0 302300 -382.32995 -382.32995 -0.6316093 0.80468747 -1.2673928 -1.4321226 -382.32995 0 302400 -382.32995 -382.32995 -0.0075511392 0.022524648 0.095765466 -0.14094353 -382.32995 0 302500 -382.32995 -382.32995 0.00072819906 0.00071334624 0.00077537271 0.00069587823 -382.32995 0 302600 -382.32995 -382.32995 -2.0763113e-06 3.443041e-06 -5.0189286e-06 -4.6530463e-06 -382.32995 0 302700 -382.32995 -382.32995 2.6619317e-08 6.7068991e-08 -4.6807288e-08 5.9596248e-08 -382.32995 0 302749 -382.32995 -382.32995 3.4709529e-11 3.1300217e-08 1.0392446e-08 -4.1588535e-08 -382.32995 0 Loop time of 0.666909 on 1 procs for 726 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.182547804 -382.329945487 -382.329945487 Force two-norm initial, final = 3.75228 6.72672e-11 Force max component initial, final = 2.65485 5.25751e-11 Final line search alpha, max atom move = 1 5.25751e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60212 | 0.60212 | 0.60212 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 2.09 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.13 Other | | 0.04983 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14968 ave 14968 max 14968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14968 Ave neighs/atom = 129.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302749 -382.28769 -382.28769 70.09052 72.822011 -88.012508 225.46206 -382.28769 0 302800 -382.28922 -382.28922 49.898432 92.625488 25.745685 31.324122 -382.28922 0 302900 -382.28939 -382.28939 2.4093072 3.2880819 3.1892262 0.75061347 -382.28939 0 303000 -382.28939 -382.28939 -0.097321982 -0.27778654 0.063934239 -0.078113646 -382.28939 0 303100 -382.28939 -382.28939 -0.0089400225 -0.013166431 -0.0066148072 -0.0070388295 -382.28939 0 303200 -382.28939 -382.28939 -3.2324229e-08 -6.3773979e-08 4.3710704e-08 -7.6909412e-08 -382.28939 0 303300 -382.28939 -382.28939 -2.7098708e-09 3.5049366e-09 -2.1182711e-08 9.5481621e-09 -382.28939 0 303308 -382.28939 -382.28939 -1.4313782e-09 -1.3747005e-09 -3.1921756e-09 2.7274156e-10 -382.28939 0 Loop time of 0.504805 on 1 procs for 559 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.287688054 -382.289389093 -382.289389093 Force two-norm initial, final = 0.333589 5.59708e-12 Force max component initial, final = 0.283343 4.014e-12 Final line search alpha, max atom move = 1 4.014e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45566 | 0.45566 | 0.45566 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099964 | 0.0099964 | 0.0099964 | 0.0 | 1.98 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.12 Other | | 0.03841 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 15020 ave 15020 max 15020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15020 Ave neighs/atom = 129.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303308 -382.63421 -382.63421 -1086.9552 -1424.4935 309.13531 -2145.5076 -382.63421 0 303400 -382.96092 -382.96092 630.61302 -1055.638 1530.6312 1416.8458 -382.96092 0 303500 -383.04734 -383.04734 -1.19466 -6.2645946 2.1746705 0.50594405 -383.04734 0 303600 -383.04749 -383.04749 0.41671887 -0.61583359 1.4350853 0.43090493 -383.04749 0 303700 -383.04749 -383.04749 0.021400378 -0.056339653 -0.024346185 0.14488697 -383.04749 0 303800 -383.04749 -383.04749 3.3941812e-05 3.7791706e-05 -1.7129292e-05 8.1163022e-05 -383.04749 0 303900 -383.04749 -383.04749 8.0344608e-08 2.1616866e-07 -4.5597342e-08 7.0462506e-08 -383.04749 0 303979 -383.04749 -383.04749 3.1737127e-09 1.5098738e-09 3.654288e-09 4.3569761e-09 -383.04749 0 Loop time of 0.624872 on 1 procs for 671 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.634205333 -383.047489115 -383.047489115 Force two-norm initial, final = 3.42606 7.65313e-12 Force max component initial, final = 2.69778 5.4989e-12 Final line search alpha, max atom move = 1 5.4989e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56208 | 0.56208 | 0.56208 | 0.0 | 89.95 Neigh | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.16 Comm | 0.012592 | 0.012592 | 0.012592 | 0.0 | 2.02 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.11 Other | | 0.04838 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 15336 ave 15336 max 15336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15336 Ave neighs/atom = 132.207 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303979 -383.67584 -383.67584 -1970.2854 -3038.5156 0.22843443 -2872.569 -383.67584 0 304000 -383.96916 -383.96916 -539.68412 -755.45398 -581.64962 -281.94877 -383.96916 0 304100 -384.03845 -384.03845 -15.33675 19.091212 -45.031151 -20.070312 -384.03845 0 304200 -384.04048 -384.04048 12.099726 14.016144 12.115384 10.167651 -384.04048 0 304300 -384.04067 -384.04067 -0.068169919 -1.1022764 1.527873 -0.63010641 -384.04067 0 304400 -384.04067 -384.04067 0.024351338 0.042699344 0.035423356 -0.0050686856 -384.04067 0 304500 -384.04067 -384.04067 3.6040271e-05 5.2784872e-05 -2.8272423e-05 8.3608362e-05 -384.04067 0 304600 -384.04067 -384.04067 1.5111331e-09 4.5007811e-09 8.7819805e-09 -8.7493623e-09 -384.04067 0 304607 -384.04067 -384.04067 6.5304742e-09 5.743702e-10 3.7903812e-09 1.5226671e-08 -384.04067 0 Loop time of 0.597036 on 1 procs for 628 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.675840177 -384.040668097 -384.040668097 Force two-norm initial, final = 5.39223 2.78124e-11 Force max component initial, final = 3.77018 1.89236e-11 Final line search alpha, max atom move = 1 1.89236e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53504 | 0.53504 | 0.53504 | 0.0 | 89.62 Neigh | 0.0050902 | 0.0050902 | 0.0050902 | 0.0 | 0.85 Comm | 0.011746 | 0.011746 | 0.011746 | 0.0 | 1.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.12 Other | | 0.04434 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 15348 ave 15348 max 15348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15348 Ave neighs/atom = 132.31 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304607 -384.79882 -384.79882 -1931.152 -3485.0818 138.20852 -2446.5827 -384.79882 0 304700 -385.14232 -385.14232 78.2741 193.22237 -25.008613 66.608544 -385.14232 0 304800 -385.14547 -385.14547 -13.114696 -14.002572 -15.443442 -9.8980723 -385.14547 0 304900 -385.14548 -385.14548 1.3257286 -0.99215863 0.0042663848 4.9650779 -385.14548 0 305000 -385.14548 -385.14548 0.0016974027 -0.0003941757 -4.2472875e-05 0.0055288568 -385.14548 0 305078 -385.14548 -385.14548 2.1025855e-06 4.44728e-06 2.5788987e-05 -2.392851e-05 -385.14548 0 Loop time of 0.437663 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.798815458 -385.145484173 -385.145484173 Force two-norm initial, final = 5.4133 4.40944e-08 Force max component initial, final = 4.29112 3.15126e-08 Final line search alpha, max atom move = 1 3.15126e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39157 | 0.39157 | 0.39157 | 0.0 | 89.47 Neigh | 0.0054553 | 0.0054553 | 0.0054553 | 0.0 | 1.25 Comm | 0.0085864 | 0.0085864 | 0.0085864 | 0.0 | 1.96 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.12 Other | | 0.03148 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15300 Ave neighs/atom = 131.897 Neighbor list builds = 14 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305078 -385.74512 -385.74512 -954.40303 -2431.6983 301.88194 -733.39272 -385.74512 0 305100 -385.82657 -385.82657 258.22238 200.20417 237.94533 336.51765 -385.82657 0 305200 -385.83712 -385.83712 -10.046701 -22.986926 -6.2422266 -0.91095091 -385.83712 0 305300 -385.83731 -385.83731 0.003689144 0.015122474 -0.030941349 0.026886307 -385.83731 0 305400 -385.83731 -385.83731 -0.0018866869 -0.00098535912 -0.0032504371 -0.0014242646 -385.83731 0 305500 -385.83731 -385.83731 5.681777e-08 -5.9955542e-09 8.963256e-08 8.6816304e-08 -385.83731 0 305547 -385.83731 -385.83731 -1.033098e-08 -2.4339652e-08 2.7173751e-09 -9.3706628e-09 -385.83731 0 Loop time of 0.437963 on 1 procs for 469 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.745116207 -385.837305232 -385.837305232 Force two-norm initial, final = 3.23987 3.21853e-11 Force max component initial, final = 2.97421 2.9747e-11 Final line search alpha, max atom move = 1 2.9747e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39572 | 0.39572 | 0.39572 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085557 | 0.0085557 | 0.0085557 | 0.0 | 1.95 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.12 Other | | 0.03307 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305547 -386.17199 -386.17199 -1758.1767 -2863.6683 -827.68372 -1583.1779 -386.17199 0 305600 -386.26065 -386.26065 49.923111 -220.94754 270.765 99.951875 -386.26065 0 305700 -386.2641 -386.2641 9.322482 15.477975 5.8343546 6.6551162 -386.2641 0 305800 -386.26414 -386.26414 0.017914893 -0.076126648 0.044136361 0.085734965 -386.26414 0 305900 -386.26414 -386.26414 1.0763695e-06 -1.521077e-05 -3.9037325e-06 2.2343611e-05 -386.26414 0 306000 -386.26414 -386.26414 4.0927017e-09 2.3332212e-09 9.7987595e-09 1.4612457e-10 -386.26414 0 306007 -386.26414 -386.26414 1.962139e-09 6.5454216e-09 -4.3910261e-09 3.7320214e-09 -386.26414 0 Loop time of 0.42719 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.171993754 -386.264136073 -386.264136073 Force two-norm initial, final = 4.21276 1.09317e-11 Force max component initial, final = 3.49343 7.97261e-12 Final line search alpha, max atom move = 1 7.97261e-12 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38667 | 0.38667 | 0.38667 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081568 | 0.0081568 | 0.0081568 | 0.0 | 1.91 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.12 Other | | 0.03177 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15328 ave 15328 max 15328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15328 Ave neighs/atom = 132.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306007 -386.53771 -386.53771 -2211.8903 -2978.7574 -1681.4715 -1975.4421 -386.53771 0 306100 -386.66111 -386.66111 -6.4707996 -6.2241333 2.4841661 -15.672432 -386.66111 0 306200 -386.66147 -386.66147 -4.3150305 -2.7724385 -0.51165904 -9.6609941 -386.66147 0 306300 -386.66148 -386.66148 0.082059856 0.054398091 0.088388485 0.10339299 -386.66148 0 306389 -386.66148 -386.66148 -5.6885048e-05 -6.2891766e-05 -3.6889528e-05 -7.087385e-05 -386.66148 0 Loop time of 0.359585 on 1 procs for 382 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.537705257 -386.661475866 -386.661475866 Force two-norm initial, final = 4.9295 1.24735e-07 Force max component initial, final = 3.62111 8.60668e-08 Final line search alpha, max atom move = 1 8.60668e-08 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32669 | 0.32669 | 0.32669 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070341 | 0.0070341 | 0.0070341 | 0.0 | 1.96 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.11 Other | | 0.0254 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306389 -386.93511 -386.93511 -2470.6072 -2458.2284 -1987.5948 -2965.9983 -386.93511 0 306400 -387.07741 -387.07741 196.58931 193.61869 155.59462 240.55462 -387.07741 0 306500 -387.12305 -387.12305 -124.81967 53.248446 -132.71512 -294.99233 -387.12305 0 306600 -387.12415 -387.12415 5.0781708 2.5315089 3.2899769 9.4130266 -387.12415 0 306700 -387.12415 -387.12415 -0.91614115 -0.20112052 0.29309817 -2.8404011 -387.12415 0 306800 -387.12415 -387.12415 -0.00012311498 0.001128632 0.002316083 -0.0038140599 -387.12415 0 306900 -387.12415 -387.12415 -1.7554431e-08 -8.4577009e-07 2.7473438e-07 5.1837242e-07 -387.12415 0 306959 -387.12415 -387.12415 -1.3639496e-09 3.2395517e-10 -1.6658594e-09 -2.7499447e-09 -387.12415 0 Loop time of 0.529857 on 1 procs for 570 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.935107979 -387.124154237 -387.124154237 Force two-norm initial, final = 5.37997 7.90823e-12 Force max component initial, final = 3.59273 3.33118e-12 Final line search alpha, max atom move = 1 3.33118e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48026 | 0.48026 | 0.48026 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 1.92 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.03866 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306959 -387.53632 -387.53632 -3272.681 -2960.3325 -2334.3817 -4523.3288 -387.53632 0 307000 -387.90466 -387.90466 -721.60283 -88.591417 -1266.507 -809.71003 -387.90466 0 307100 -387.92753 -387.92753 21.561433 87.955202 -7.5384932 -15.732411 -387.92753 0 307200 -387.92787 -387.92787 -16.481872 -41.271937 -10.290102 2.1164235 -387.92787 0 307300 -387.92789 -387.92789 -0.73614342 -0.36745087 -1.3137419 -0.52723749 -387.92789 0 307361 -387.92789 -387.92789 -0.019392311 0.048495374 -0.073907192 -0.032765116 -387.92789 0 Loop time of 0.380488 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.536317608 -387.927885698 -387.927885698 Force two-norm initial, final = 7.23315 0.000113155 Force max component initial, final = 5.45006 8.82499e-05 Final line search alpha, max atom move = 1 8.82499e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32997 | 0.32997 | 0.32997 | 0.0 | 86.72 Neigh | 0.015706 | 0.015706 | 0.015706 | 0.0 | 4.13 Comm | 0.0077231 | 0.0077231 | 0.0077231 | 0.0 | 2.03 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.13 Other | | 0.02653 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307361 -388.5893 -388.5893 -2837.6097 -2036.8457 -2775.6937 -3700.2896 -388.5893 0 307400 -388.95062 -388.95062 -165.4902 -219.6142 273.63055 -550.48695 -388.95062 0 307500 -388.96392 -388.96392 -0.069231258 -0.62274479 0.17124069 0.24381033 -388.96392 0 307600 -388.96392 -388.96392 -0.070311097 -0.36897457 0.30915605 -0.15111477 -388.96392 0 307700 -388.96392 -388.96392 -0.082359043 -0.12322498 -0.14183833 0.01798618 -388.96392 0 307800 -388.96392 -388.96392 8.1675995e-07 3.6989038e-07 1.4009837e-06 6.7940574e-07 -388.96392 0 307868 -388.96392 -388.96392 1.0253842e-10 8.5550451e-10 -6.3156012e-10 8.3670887e-11 -388.96392 0 Loop time of 0.479769 on 1 procs for 507 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.589298487 -388.963923992 -388.963923992 Force two-norm initial, final = 6.21797 2.53465e-12 Force max component initial, final = 4.42382 1.01781e-12 Final line search alpha, max atom move = 1 1.01781e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43544 | 0.43544 | 0.43544 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009042 | 0.009042 | 0.009042 | 0.0 | 1.88 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.11 Other | | 0.03467 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15728 ave 15728 max 15728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15728 Ave neighs/atom = 135.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307868 -389.16642 -389.16642 -351.80261 313.89689 -803.15238 -566.15233 -389.16642 0 307900 -389.26779 -389.26779 39.361242 -114.1654 249.58653 -17.337403 -389.26779 0 308000 -389.2686 -389.2686 0.10255794 0.66439221 -1.2225058 0.86578741 -389.2686 0 308100 -389.2686 -389.2686 -0.27391678 -0.40824475 -0.34360058 -0.069905014 -389.2686 0 308200 -389.2686 -389.2686 -0.30267204 -0.32441668 0.078098315 -0.66169775 -389.2686 0 308300 -389.2686 -389.2686 3.3709619e-05 -2.3619268e-07 2.6719178e-05 7.4645871e-05 -389.2686 0 308400 -389.2686 -389.2686 4.417552e-08 7.5925766e-09 8.3977861e-08 4.0956123e-08 -389.2686 0 308419 -389.2686 -389.2686 -6.0924096e-08 -1.1941162e-07 -3.195444e-08 -3.140623e-08 -389.2686 0 Loop time of 0.523658 on 1 procs for 551 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166421717 -389.26860015 -389.26860015 Force two-norm initial, final = 1.58796 1.52586e-10 Force max component initial, final = 0.95593 1.41943e-10 Final line search alpha, max atom move = 1 1.41943e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47502 | 0.47502 | 0.47502 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010061 | 0.010061 | 0.010061 | 0.0 | 1.92 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.03785 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308419 -388.404 -388.404 2311.3809 1747.176 2839.568 2347.3985 -388.404 0 308500 -388.53867 -388.53867 -22.390167 -2.3261499 -34.531806 -30.312544 -388.53867 0 308600 -388.53868 -388.53868 -0.0050245579 0.232159 -0.072444291 -0.17478838 -388.53868 0 308700 -388.53868 -388.53868 -5.4944997e-07 -9.409838e-07 -7.4175772e-07 3.4391598e-08 -388.53868 0 308725 -388.53868 -388.53868 -1.0839539e-08 -3.337954e-08 1.5312982e-08 -1.4452058e-08 -388.53868 0 Loop time of 0.277083 on 1 procs for 306 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.403997296 -388.538681799 -388.538681799 Force two-norm initial, final = 4.98968 4.77646e-11 Force max component initial, final = 3.37677 3.98071e-11 Final line search alpha, max atom move = 1 3.98071e-11 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24836 | 0.24836 | 0.24836 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051849 | 0.0051849 | 0.0051849 | 0.0 | 1.87 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.11 Other | | 0.02317 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308725 -386.69669 -386.69669 5528.2869 5559.1763 5947.3437 5078.3408 -386.69669 0 308800 -387.07882 -387.07882 -9.4226866 -13.758649 -13.665051 -0.84435901 -387.07882 0 308900 -387.07901 -387.07901 -1.4210775 1.370187 -1.3050412 -4.3283782 -387.07901 0 308956 -387.07901 -387.07901 -0.0054508954 0.0012243681 -0.013484752 -0.0040923023 -387.07901 0 Loop time of 0.217854 on 1 procs for 231 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.696688238 -387.079008933 -387.079008933 Force two-norm initial, final = 11.6072 4.2615e-05 Force max component initial, final = 7.08769 1.61511e-05 Final line search alpha, max atom move = 1 1.61511e-05 Iterations, force evaluations = 231 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19783 | 0.19783 | 0.19783 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041845 | 0.0041845 | 0.0041845 | 0.0 | 1.92 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.12 Other | | 0.01554 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15744 ave 15744 max 15744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15744 Ave neighs/atom = 135.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308956 -384.94618 -384.94618 7403.4645 5951.6704 7783.0029 8475.7202 -384.94618 0 309000 -385.6624 -385.6624 221.08966 676.88947 202.90826 -216.52876 -385.6624 0 309100 -385.69325 -385.69325 13.844507 15.387407 13.689755 12.456358 -385.69325 0 309200 -385.69328 -385.69328 -1.3049898 -1.4085038 -1.4074879 -1.0989777 -385.69328 0 309300 -385.69328 -385.69328 0.10270388 0.072020771 0.12262424 0.11346665 -385.69328 0 309400 -385.69328 -385.69328 1.5188154e-05 -9.806935e-06 6.5125652e-05 -9.7542559e-06 -385.69328 0 309500 -385.69328 -385.69328 -9.0668015e-09 2.8028349e-08 5.5167721e-09 -6.0745525e-08 -385.69328 0 309503 -385.69328 -385.69328 -8.2361248e-09 -8.3528732e-09 -6.4468648e-09 -9.9086363e-09 -385.69328 0 Loop time of 0.493517 on 1 procs for 547 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.946181435 -385.693282048 -385.693282048 Force two-norm initial, final = 15.7617 1.91258e-11 Force max component initial, final = 10.1571 1.18319e-11 Final line search alpha, max atom move = 1 1.18319e-11 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44571 | 0.44571 | 0.44571 | 0.0 | 90.31 Neigh | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.37 Comm | 0.0094492 | 0.0094492 | 0.0094492 | 0.0 | 1.91 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.12 Other | | 0.0358 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309503 -384.17117 -384.17117 7022.511 5937.6534 7051.7271 8078.1523 -384.17117 0 309600 -384.66357 -384.66357 86.294262 59.95447 118.12531 80.803005 -384.66357 0 309700 -384.6653 -384.6653 76.760574 135.70188 58.813711 35.766131 -384.6653 0 309800 -384.66533 -384.66533 -0.0011909293 -0.13619861 0.022667748 0.10995807 -384.66533 0 309900 -384.66533 -384.66533 -0.00014984798 -0.00019576377 -0.00014876766 -0.0001050125 -384.66533 0 309947 -384.66533 -384.66533 6.5192375e-07 7.2433743e-07 6.220025e-07 6.0943132e-07 -384.66533 0 Loop time of 0.441549 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.171170328 -384.66532863 -384.66532863 Force two-norm initial, final = 15.0272 1.76909e-09 Force max component initial, final = 9.77752 8.83353e-10 Final line search alpha, max atom move = 1 8.83353e-10 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38821 | 0.38821 | 0.38821 | 0.0 | 87.92 Neigh | 0.0064056 | 0.0064056 | 0.0064056 | 0.0 | 1.45 Comm | 0.0085602 | 0.0085602 | 0.0085602 | 0.0 | 1.94 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.03778 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309947 -383.56955 -383.56955 4948.6315 4373.7997 4189.4549 6282.6399 -383.56955 0 310000 -383.83932 -383.83932 1.7670061 -44.45899 179.16023 -129.40022 -383.83932 0 310100 -383.90374 -383.90374 -227.96805 -168.08644 -297.28351 -218.53418 -383.90374 0 310200 -384.07332 -384.07332 -73.529769 -92.327594 -51.998902 -76.26281 -384.07332 0 310300 -384.074 -384.074 25.465143 27.050819 11.895779 37.448831 -384.074 0 310400 -384.07401 -384.07401 0.39001928 0.25567057 0.2222206 0.69216667 -384.07401 0 310500 -384.07401 -384.07401 0.00080020406 0.00092357399 0.00074319239 0.00073384581 -384.07401 0 310600 -384.07401 -384.07401 3.5064616e-09 6.9672643e-07 -4.6651347e-07 -2.1969358e-07 -384.07401 0 310700 -384.07401 -384.07401 -1.600937e-08 -2.2524021e-08 -5.0491285e-09 -2.0454959e-08 -384.07401 0 310733 -384.07401 -384.07401 2.6228863e-10 1.233253e-12 -3.7263861e-10 1.1582712e-09 -384.07401 0 Loop time of 0.708746 on 1 procs for 786 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.569545887 -384.074014854 -384.074014854 Force two-norm initial, final = 10.8331 2.87808e-12 Force max component initial, final = 7.67624 1.41499e-12 Final line search alpha, max atom move = 1 1.41499e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63488 | 0.63488 | 0.63488 | 0.0 | 89.58 Neigh | 0.0052073 | 0.0052073 | 0.0052073 | 0.0 | 0.73 Comm | 0.015102 | 0.015102 | 0.015102 | 0.0 | 2.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.12 Other | | 0.05255 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310733 -383.42411 -383.42411 2779.8296 1565.1845 1925.2919 4849.0123 -383.42411 0 310800 -383.63538 -383.63538 -45.004817 -73.291744 282.84886 -344.57157 -383.63538 0 310900 -383.64306 -383.64306 -1.9525031 -10.803191 -5.9300888 10.87577 -383.64306 0 311000 -383.6433 -383.6433 -0.63711094 -0.52048325 -0.79029056 -0.60055901 -383.6433 0 311089 -383.6433 -383.6433 -2.2634398e-05 -0.00023364493 0.00071235839 -0.00054661665 -383.6433 0 Loop time of 0.327254 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.424112757 -383.643303914 -383.643303914 Force two-norm initial, final = 6.84936 1.29043e-06 Force max component initial, final = 6.00225 8.87554e-07 Final line search alpha, max atom move = 1 8.87554e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29067 | 0.29067 | 0.29067 | 0.0 | 88.82 Neigh | 0.004072 | 0.004072 | 0.004072 | 0.0 | 1.24 Comm | 0.006665 | 0.006665 | 0.006665 | 0.0 | 2.04 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.11 Other | | 0.02542 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311089 -382.93173 -382.93173 3117.7137 2820.6811 1561.9708 4970.4891 -382.93173 0 311100 -383.02767 -383.02767 109.16324 73.077771 225.65286 28.759079 -383.02767 0 311200 -383.13063 -383.13063 33.862948 21.125193 11.101165 69.362487 -383.13063 0 311300 -383.13223 -383.13223 14.021629 20.446809 16.314101 5.303977 -383.13223 0 311400 -383.1323 -383.1323 -0.11534811 0.095295853 -0.24376802 -0.19757215 -383.1323 0 311500 -383.1323 -383.1323 4.1693416e-05 -3.5000616e-05 0.0003090205 -0.00014893963 -383.1323 0 311600 -383.1323 -383.1323 -1.2338606e-07 -1.9828552e-07 -9.0861942e-08 -8.1010732e-08 -383.1323 0 311700 -383.1323 -383.1323 2.7352058e-09 1.9371041e-09 2.4089343e-09 3.8595791e-09 -383.1323 0 311752 -383.1323 -383.1323 1.6341041e-09 8.5712765e-10 1.8446254e-09 2.2005594e-09 -383.1323 0 Loop time of 0.628886 on 1 procs for 663 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.931729595 -383.132295488 -383.132295488 Force two-norm initial, final = 7.4427 4.26414e-12 Force max component initial, final = 6.18424 2.73538e-12 Final line search alpha, max atom move = 1 2.73538e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55547 | 0.55547 | 0.55547 | 0.0 | 88.33 Neigh | 0.01324 | 0.01324 | 0.01324 | 0.0 | 2.11 Comm | 0.012981 | 0.012981 | 0.012981 | 0.0 | 2.06 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.11 Other | | 0.04638 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311752 -382.24499 -382.24499 2942.9147 3960.3177 714.04696 4154.3795 -382.24499 0 311800 -382.44863 -382.44863 104.06358 265.10578 140.15036 -93.065407 -382.44863 0 311900 -382.47655 -382.47655 12.225745 20.990317 3.8344052 11.852514 -382.47655 0 312000 -382.47668 -382.47668 -5.3472654 -8.1191091 -4.2297941 -3.6928931 -382.47668 0 312100 -382.47669 -382.47669 -2.8918347 -1.1145932 -3.0928308 -4.4680799 -382.47669 0 312200 -382.47669 -382.47669 -0.077198769 -0.01679599 0.28541263 -0.50021295 -382.47669 0 312300 -382.47669 -382.47669 0.0036354748 0.012282964 -0.005969648 0.0045931081 -382.47669 0 312343 -382.47669 -382.47669 -0.015432179 -0.010370214 0.0019224262 -0.037848749 -382.47669 0 Loop time of 0.540043 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.244986683 -382.476690551 -382.476690551 Force two-norm initial, final = 7.3624 5.07467e-05 Force max component initial, final = 5.20218 4.73848e-05 Final line search alpha, max atom move = 1 4.73848e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47693 | 0.47693 | 0.47693 | 0.0 | 88.31 Neigh | 0.0095742 | 0.0095742 | 0.0095742 | 0.0 | 1.77 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 2.12 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.12 Other | | 0.04136 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 25 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312343 -381.41904 -381.41904 2627.4119 3916.1299 82.878551 3883.2273 -381.41904 0 312400 -381.67383 -381.67383 -16.724565 132.65979 -188.7926 5.9591174 -381.67383 0 312500 -381.6894 -381.6894 -5.757918 -6.2718332 -26.099886 15.097965 -381.6894 0 312600 -381.68942 -381.68942 0.49888417 1.9511392 0.54387199 -0.9983587 -381.68942 0 312700 -381.68942 -381.68942 0.30438163 0.45426417 0.14782269 0.31105803 -381.68942 0 312782 -381.68942 -381.68942 0.0014357795 0.0030639951 0.0060240221 -0.0047806789 -381.68942 0 Loop time of 0.377268 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.419038134 -381.689417106 -381.689417106 Force two-norm initial, final = 7.19764 1.05396e-05 Force max component initial, final = 4.93581 7.63485e-06 Final line search alpha, max atom move = 1 7.63485e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33889 | 0.33889 | 0.33889 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077538 | 0.0077538 | 0.0077538 | 0.0 | 2.06 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.13 Other | | 0.03009 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312782 -380.6023 -380.6023 2378.4934 2991.9257 -48.609727 4192.1643 -380.6023 0 312800 -380.85405 -380.85405 -190.68151 -759.40161 -375.40965 562.76671 -380.85405 0 312900 -380.912 -380.912 -43.804318 -35.976662 -19.714003 -75.722289 -380.912 0 313000 -380.91252 -380.91252 -2.6121873 9.179273 -14.956828 -2.0590072 -380.91252 0 313100 -380.91254 -380.91254 -1.032536 -1.8119724 -0.74496024 -0.54067528 -380.91254 0 313200 -380.91254 -380.91254 -0.0015734774 -0.00080246485 -0.0056814724 0.0017635049 -380.91254 0 313300 -380.91254 -380.91254 8.5070805e-07 -9.2173097e-07 2.5569549e-06 9.1690022e-07 -380.91254 0 313396 -380.91254 -380.91254 4.2399316e-09 1.5306745e-08 5.6586027e-09 -8.2455532e-09 -380.91254 0 Loop time of 0.540479 on 1 procs for 614 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.602303292 -380.912542846 -380.912542846 Force two-norm initial, final = 6.94809 2.95464e-11 Force max component initial, final = 5.31406 1.95188e-11 Final line search alpha, max atom move = 1 1.95188e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48766 | 0.48766 | 0.48766 | 0.0 | 90.23 Neigh | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.21 Comm | 0.010663 | 0.010663 | 0.010663 | 0.0 | 1.97 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.12 Other | | 0.04029 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313396 -380.05511 -380.05511 2145.7695 2769.7493 -208.48728 3876.0466 -380.05511 0 313400 -380.17852 -380.17852 -1595.4855 -1208.7404 -6645.7968 3068.0807 -380.17852 0 313500 -380.32534 -380.32534 58.977476 -66.492305 239.66181 3.7629193 -380.32534 0 313600 -380.32782 -380.32782 3.2775129 1.0874471 0.41472368 8.3303679 -380.32782 0 313700 -380.32784 -380.32784 2.7171345 2.9110905 4.9149623 0.32535062 -380.32784 0 313800 -380.32784 -380.32784 -0.18403682 -0.38607927 -0.20162812 0.035596915 -380.32784 0 313900 -380.32784 -380.32784 -0.0061790124 -0.018063743 -0.0082100475 0.007736753 -380.32784 0 314000 -380.32784 -380.32784 -4.8854723e-05 -0.00010005689 1.8895179e-05 -6.5402453e-05 -380.32784 0 314100 -380.32784 -380.32784 4.3770483e-07 -1.2146176e-05 -2.4041597e-06 1.586345e-05 -380.32784 0 314200 -380.32784 -380.32784 1.21732e-08 4.2499937e-08 -1.7589933e-08 1.1609597e-08 -380.32784 0 314225 -380.32784 -380.32784 -2.9644586e-10 -1.1706935e-09 2.6304503e-09 -2.3490943e-09 -380.32784 0 Loop time of 0.752584 on 1 procs for 829 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.055112869 -380.327838025 -380.327838025 Force two-norm initial, final = 6.56098 6.80205e-12 Force max component initial, final = 4.94199 3.37228e-12 Final line search alpha, max atom move = 1 3.37228e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67807 | 0.67807 | 0.67807 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 2.02 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.13 Other | | 0.05818 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314225 -379.77748 -379.77748 1378.5239 1238.1586 -375.71403 3273.1271 -379.77748 0 314300 -379.95265 -379.95265 174.65552 -3.6406681 221.18239 306.42484 -379.95265 0 314400 -379.95499 -379.95499 0.85089222 0.42265162 1.8114692 0.31855584 -379.95499 0 314500 -379.95501 -379.95501 1.2185895 1.5745811 1.1239236 0.9572639 -379.95501 0 314600 -379.95502 -379.95502 1.3050628 1.4388679 1.0847808 1.3915398 -379.95502 0 314700 -379.95502 -379.95502 -0.16155099 -0.015453374 -0.33438419 -0.13481539 -379.95502 0 314800 -379.95502 -379.95502 0.022197061 -0.013658904 -0.0028099983 0.083060086 -379.95502 0 314900 -379.95502 -379.95502 0.17061015 0.1674961 0.20428494 0.14004941 -379.95502 0 314968 -379.95502 -379.95502 -0.0059054838 -0.00011266016 -0.0095831582 -0.0080206329 -379.95502 0 Loop time of 0.667178 on 1 procs for 743 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.777480901 -379.955015621 -379.955015621 Force two-norm initial, final = 4.96822 1.63428e-05 Force max component initial, final = 4.19622 1.23291e-05 Final line search alpha, max atom move = 1 1.23291e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60243 | 0.60243 | 0.60243 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013196 | 0.013196 | 0.013196 | 0.0 | 1.98 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.12 Other | | 0.05065 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314968 -379.58998 -379.58998 742.8311 96.850484 -353.73554 2485.3783 -379.58998 0 315000 -379.76022 -379.76022 64.746365 51.510346 83.955889 58.772862 -379.76022 0 315100 -379.79408 -379.79408 -7.4055642 -11.807982 -9.800376 -0.60833452 -379.79408 0 315200 -379.79442 -379.79442 3.621037 -0.29733124 5.6110931 5.549349 -379.79442 0 315300 -379.79444 -379.79444 -0.44657049 -0.94828673 1.5704731 -1.9618978 -379.79444 0 315400 -379.79444 -379.79444 0.14590236 0.41360655 -0.24365781 0.26775835 -379.79444 0 315500 -379.79444 -379.79444 0.039602856 0.0010886872 0.01596577 0.10175411 -379.79444 0 315600 -379.79444 -379.79444 -0.026901028 -0.0057619387 -0.11252185 0.037580707 -379.79444 0 315700 -379.79444 -379.79444 -9.6525206e-05 -0.00017468704 0.00097827344 -0.001093162 -379.79444 0 315800 -379.79444 -379.79444 -2.7406784e-06 -8.5743715e-06 -7.8713545e-07 1.1394717e-06 -379.79444 0 315900 -379.79444 -379.79444 -1.0778608e-08 -8.7345428e-09 -5.3508186e-09 -1.8250461e-08 -379.79444 0 315961 -379.79444 -379.79444 1.0218603e-08 9.4606522e-09 1.0255382e-08 1.0939774e-08 -379.79444 0 Loop time of 0.912027 on 1 procs for 993 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.589982855 -379.794443119 -379.794443119 Force two-norm initial, final = 3.78505 2.32096e-11 Force max component initial, final = 3.19774 1.40702e-11 Final line search alpha, max atom move = 1 1.40702e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82456 | 0.82456 | 0.82456 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017856 | 0.017856 | 0.017856 | 0.0 | 1.96 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.12 Other | | 0.0683 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315961 -379.71957 -379.71957 -263.47473 -725.35511 -630.92409 565.85502 -379.71957 0 316000 -379.8741 -379.8741 382.32894 645.57092 96.948188 404.46771 -379.8741 0 316100 -379.88465 -379.88465 2.623913 3.5009648 4.4013884 -0.030614278 -379.88465 0 316200 -379.88505 -379.88505 -0.32113152 0.06606341 -0.19034145 -0.83911653 -379.88505 0 316300 -379.88505 -379.88505 0.079046742 0.17767715 0.016383842 0.043079239 -379.88505 0 316384 -379.88505 -379.88505 0.0023936159 0.00275227 0.0021347187 0.0022938588 -379.88505 0 Loop time of 0.382411 on 1 procs for 423 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.719571917 -379.885045231 -379.885045231 Force two-norm initial, final = 2.19314 5.40893e-06 Force max component initial, final = 0.936942 3.56244e-06 Final line search alpha, max atom move = 1 3.56244e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34553 | 0.34553 | 0.34553 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007688 | 0.007688 | 0.007688 | 0.0 | 2.01 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.12 Other | | 0.02864 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316384 -379.96279 -379.96279 -1091.025 -1588.7153 -1253.9956 -430.36408 -379.96279 0 316400 -380.09878 -380.09878 -57.968403 -43.819828 -38.567146 -91.518235 -380.09878 0 316500 -380.10867 -380.10867 -22.197613 -3.8666183 -45.620321 -17.105899 -380.10867 0 316600 -380.10912 -380.10912 -3.2646709 -6.6305013 -2.3198772 -0.84363435 -380.10912 0 316700 -380.10914 -380.10914 0.44342977 0.65967042 0.32976593 0.34085297 -380.10914 0 316800 -380.10914 -380.10914 -0.0023255763 -0.0029005913 -0.0022401415 -0.0018359961 -380.10914 0 316900 -380.10914 -380.10914 2.3346318e-07 4.1512204e-07 -2.1543412e-07 5.0070162e-07 -380.10914 0 316944 -380.10914 -380.10914 -6.3285577e-09 -8.2789976e-09 -5.3017846e-09 -5.404891e-09 -380.10914 0 Loop time of 0.511318 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.962791878 -380.109144158 -380.109144158 Force two-norm initial, final = 3.01276 1.55741e-11 Force max component initial, final = 2.05412 1.06845e-11 Final line search alpha, max atom move = 1 1.06845e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45681 | 0.45681 | 0.45681 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 2.90 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.13 Other | | 0.03891 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316944 -380.32029 -380.32029 -1518.4295 -1786.0766 -1566.584 -1202.6279 -380.32029 0 317000 -380.48439 -380.48439 -5.1545187 41.8918 25.837953 -83.193309 -380.48439 0 317100 -380.49129 -380.49129 -0.60495932 20.964128 -17.478661 -5.3003453 -380.49129 0 317200 -380.49133 -380.49133 0.79489083 0.66304887 1.8685521 -0.14692843 -380.49133 0 317300 -380.49134 -380.49134 -0.0041245522 0.092809338 0.03593123 -0.14111422 -380.49134 0 317400 -380.49134 -380.49134 -0.0010943629 0.0021522795 -0.0077161146 0.0022807465 -380.49134 0 317500 -380.49134 -380.49134 -4.4498088e-05 -3.9047025e-05 -2.6300258e-05 -6.8146982e-05 -380.49134 0 317525 -380.49134 -380.49134 0.00011511543 8.525163e-05 1.4392516e-05 0.00024570214 -380.49134 0 Loop time of 0.534298 on 1 procs for 581 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.320285083 -380.491335491 -380.491335491 Force two-norm initial, final = 3.65229 3.35986e-07 Force max component initial, final = 2.30279 3.16693e-07 Final line search alpha, max atom move = 1 3.16693e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48093 | 0.48093 | 0.48093 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010617 | 0.010617 | 0.010617 | 0.0 | 1.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.13 Other | | 0.04196 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317525 -380.74809 -380.74809 -1774.7352 -2041.2907 -1838.6461 -1444.2689 -380.74809 0 317600 -380.92221 -380.92221 -312.51414 13.231291 -623.42856 -327.34515 -380.92221 0 317700 -380.94409 -380.94409 -64.562263 -89.4151 -139.74746 35.475774 -380.94409 0 317800 -380.94525 -380.94525 -17.3814 -25.802067 -18.525617 -7.8165172 -380.94525 0 317900 -380.94533 -380.94533 -0.11245416 -1.4423329 -0.53047642 1.6354469 -380.94533 0 318000 -380.94533 -380.94533 -0.14151479 -0.23779003 -0.097010185 -0.089744162 -380.94533 0 318100 -380.94533 -380.94533 0.0010888829 0.0034213136 0.0015050743 -0.0016597391 -380.94533 0 318200 -380.94533 -380.94533 -8.0735318e-06 -2.1575444e-05 -1.2365937e-05 9.720785e-06 -380.94533 0 318259 -380.94533 -380.94533 1.0085512e-09 1.5684115e-08 -1.308793e-08 4.2946917e-10 -380.94533 0 Loop time of 0.67916 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.748087861 -380.945330469 -380.945330469 Force two-norm initial, final = 4.11602 2.36765e-10 Force max component initial, final = 2.62088 7.93874e-11 Final line search alpha, max atom move = 1 7.93874e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58695 | 0.58695 | 0.58695 | 0.0 | 86.42 Neigh | 0.0269 | 0.0269 | 0.0269 | 0.0 | 3.96 Comm | 0.015305 | 0.015305 | 0.015305 | 0.0 | 2.25 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.11 Other | | 0.04909 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318259 -381.26822 -381.26822 -2466.8792 -3342.0176 -2305.0222 -1753.5978 -381.26822 0 318300 -381.46841 -381.46841 -153.23096 -304.5438 1422.026 -1577.175 -381.46841 0 318400 -384.47725 -384.47725 56.524429 62.127315 -110.46324 217.90921 -384.47725 0 318500 -384.4792 -384.4792 16.795276 13.529455 17.137525 19.71885 -384.4792 0 318600 -384.47921 -384.47921 0.0010574912 -0.00298799 0.001456817 0.0047036466 -384.47921 0 318610 -384.47921 -384.47921 0.017080795 0.014881619 0.014706177 0.02165459 -384.47921 0 Loop time of 0.34583 on 1 procs for 351 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.268217276 -384.479209644 -384.479209644 Force two-norm initial, final = 5.70653 4.09235e-05 Force max component initial, final = 4.26099 2.76063e-05 Final line search alpha, max atom move = 1 2.76063e-05 Iterations, force evaluations = 351 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29416 | 0.29416 | 0.29416 | 0.0 | 85.06 Neigh | 0.019183 | 0.019183 | 0.019183 | 0.0 | 5.55 Comm | 0.0074887 | 0.0074887 | 0.0074887 | 0.0 | 2.17 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.11 Other | | 0.02456 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318610 -384.62793 -384.62793 -1471.9479 -1822.2162 -1651.083 -942.5444 -384.62793 0 318700 -384.71086 -384.71086 -21.184158 -4.7448482 -69.992089 11.184462 -384.71086 0 318800 -384.71088 -384.71088 0.017893571 0.017905407 -0.037379872 0.073155178 -384.71088 0 318900 -384.71088 -384.71088 -0.0071448197 -0.0085941701 0.0016153483 -0.014455637 -384.71088 0 319000 -384.71088 -384.71088 0.00050416225 0.00055333679 0.00047362738 0.00048552257 -384.71088 0 319059 -384.71088 -384.71088 1.0005387e-07 1.527077e-07 7.9251303e-08 6.8202612e-08 -384.71088 0 Loop time of 0.41008 on 1 procs for 449 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.627928576 -384.710882677 -384.710882677 Force two-norm initial, final = 3.35499 2.32114e-10 Force max component initial, final = 2.25749 1.8909e-10 Final line search alpha, max atom move = 1 1.8909e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37117 | 0.37117 | 0.37117 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082064 | 0.0082064 | 0.0082064 | 0.0 | 2.00 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.13 Other | | 0.03011 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319059 -384.74873 -384.74873 -811.97247 -1016.946 -819.69066 -599.28072 -384.74873 0 319100 -384.79768 -384.79768 -60.978459 -72.054934 -39.433504 -71.446938 -384.79768 0 319200 -384.80034 -384.80034 -5.333369 -3.0204146 -4.6715744 -8.308118 -384.80034 0 319300 -384.80034 -384.80034 0.02486169 0.029762393 0.006062963 0.038759712 -384.80034 0 319400 -384.80034 -384.80034 0.0001136993 0.00012378753 0.00021720641 1.039534e-07 -384.80034 0 319500 -384.80034 -384.80034 3.8027198e-08 4.3951784e-08 2.6728719e-08 4.3401091e-08 -384.80034 0 319540 -384.80034 -384.80034 2.2665897e-09 8.4277211e-09 -1.4380074e-10 -1.4841513e-09 -384.80034 0 Loop time of 0.428658 on 1 procs for 481 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.748728055 -384.800339481 -384.800339481 Force two-norm initial, final = 1.88355 1.09231e-11 Force max component initial, final = 1.25764 1.04223e-11 Final line search alpha, max atom move = 1 1.04223e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38691 | 0.38691 | 0.38691 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085099 | 0.0085099 | 0.0085099 | 0.0 | 1.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.12 Other | | 0.03263 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319540 -384.81554 -384.81554 -1123.7064 -1261.935 -665.83329 -1443.3508 -384.81554 0 319600 -384.87974 -384.87974 -163.33968 -172.47912 -20.140887 -297.39903 -384.87974 0 319700 -384.88151 -384.88151 -0.96262109 -0.58527882 -2.6807068 0.37812236 -384.88151 0 319800 -384.88152 -384.88152 -0.015858508 -0.019022859 -0.0075762599 -0.020976407 -384.88152 0 319862 -384.88152 -384.88152 -0.00057873024 -4.1161026e-05 -0.00029632864 -0.001398701 -384.88152 0 Loop time of 0.286404 on 1 procs for 322 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.815539101 -384.881520842 -384.881520842 Force two-norm initial, final = 2.58669 2.05532e-06 Force max component initial, final = 1.78324 1.72615e-06 Final line search alpha, max atom move = 1 1.72615e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25687 | 0.25687 | 0.25687 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065777 | 0.0065777 | 0.0065777 | 0.0 | 2.30 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.12 Other | | 0.02254 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319862 -384.97615 -384.97615 76.323104 165.486 120.4463 -56.962989 -384.97615 0 319900 -385.02371 -385.02371 -36.672904 120.84317 -37.629757 -193.23212 -385.02371 0 320000 -385.0369 -385.0369 22.742835 43.936951 8.2646819 16.026871 -385.0369 0 320100 -385.03695 -385.03695 -0.32412243 -0.21984386 -1.0801666 0.32764323 -385.03695 0 320200 -385.03695 -385.03695 -0.18601922 -0.35415516 0.017875091 -0.22177758 -385.03695 0 320272 -385.03695 -385.03695 -0.013000733 -0.0064798167 0.0015035829 -0.034025967 -385.03695 0 Loop time of 0.379655 on 1 procs for 410 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.976154102 -385.036947194 -385.036947194 Force two-norm initial, final = 0.685148 4.44013e-05 Force max component initial, final = 0.245721 4.19699e-05 Final line search alpha, max atom move = 1 4.19699e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34331 | 0.34331 | 0.34331 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078025 | 0.0078025 | 0.0078025 | 0.0 | 2.06 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.11 Other | | 0.02802 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320272 -385.17094 -385.17094 -418.46721 54.75588 -52.261244 -1257.8963 -385.17094 0 320300 -385.20964 -385.20964 -0.88787013 221.56579 -262.41738 38.187972 -385.20964 0 320400 -385.21318 -385.21318 0.61664956 5.4356366 34.707482 -38.29317 -385.21318 0 320500 -385.21327 -385.21327 0.8381592 0.95105737 0.58890714 0.97451309 -385.21327 0 320600 -385.21327 -385.21327 -0.35636451 0.37053013 -0.68878294 -0.75084072 -385.21327 0 320700 -385.21327 -385.21327 -4.6828166e-05 -5.3774943e-05 -0.00033851398 0.00025180442 -385.21327 0 320800 -385.21327 -385.21327 -6.9797021e-09 -5.241399e-09 -8.6771335e-09 -7.0205738e-09 -385.21327 0 320895 -385.21327 -385.21327 5.7426033e-09 5.473612e-09 4.231036e-09 7.5231619e-09 -385.21327 0 Loop time of 0.57277 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.170939028 -385.213265892 -385.213265892 Force two-norm initial, final = 1.66503 1.27896e-11 Force max component initial, final = 1.55281 9.29104e-12 Final line search alpha, max atom move = 1 9.29104e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51662 | 0.51662 | 0.51662 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011536 | 0.011536 | 0.011536 | 0.0 | 2.01 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.12 Other | | 0.04381 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320895 -385.34905 -385.34905 -602.88802 75.529034 -83.253138 -1800.9399 -385.34905 0 320900 -385.37444 -385.37444 294.05122 -1336.1531 2599.0867 -380.77996 -385.37444 0 321000 -385.3944 -385.3944 -0.62032496 -4.4932174 2.8583917 -0.22614919 -385.3944 0 321100 -385.3944 -385.3944 -0.13719018 0.15222325 -0.82601282 0.26221904 -385.3944 0 321200 -385.3944 -385.3944 0.0056902462 -0.067314001 0.04977677 0.034607969 -385.3944 0 321300 -385.3944 -385.3944 0.001173025 0.0010063833 0.00089455957 0.0016181322 -385.3944 0 321382 -385.3944 -385.3944 5.0811888e-07 -3.9703828e-07 1.1970307e-06 7.2436418e-07 -385.3944 0 Loop time of 0.456967 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.349052437 -385.394403004 -385.394403004 Force two-norm initial, final = 2.29497 1.8486e-09 Force max component initial, final = 2.22148 1.47386e-09 Final line search alpha, max atom move = 1 1.47386e-09 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41054 | 0.41054 | 0.41054 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086749 | 0.0086749 | 0.0086749 | 0.0 | 1.90 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.12 Other | | 0.03709 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321382 -385.30647 -385.30647 805.7721 3493.904 -180.59132 -895.99642 -385.30647 0 321400 -385.33143 -385.33143 -147.90467 -284.37864 -48.533568 -110.8018 -385.33143 0 321500 -385.33301 -385.33301 -12.733632 -23.462705 -3.35711 -11.381082 -385.33301 0 321600 -385.33303 -385.33303 0.028815945 0.025143821 0.043725755 0.01757826 -385.33303 0 321700 -385.33303 -385.33303 0.0089080781 0.0039261033 0.0084108906 0.01438724 -385.33303 0 321776 -385.33303 -385.33303 -0.00022670229 -0.00025231255 -0.00020971129 -0.00021808304 -385.33303 0 Loop time of 0.363999 on 1 procs for 394 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.306469353 -385.333026303 -385.333026303 Force two-norm initial, final = 4.46548 5.87437e-07 Force max component initial, final = 4.30447 3.09795e-07 Final line search alpha, max atom move = 1 3.09795e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32938 | 0.32938 | 0.32938 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071115 | 0.0071115 | 0.0071115 | 0.0 | 1.95 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.12 Other | | 0.02699 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321776 -384.57636 -384.57636 1505.322 6291.0761 -741.63129 -1033.4789 -384.57636 0 321800 -384.64599 -384.64599 105.6319 703.33748 -277.89922 -108.54258 -384.64599 0 321900 -384.6515 -384.6515 205.57839 138.30348 255.33176 223.09993 -384.6515 0 322000 -385.02037 -385.02037 -1099.8554 -2337.8279 -681.77606 -279.96227 -385.02037 0 322100 -385.06766 -385.06766 -22.721313 -5.4441396 -18.536975 -44.182823 -385.06766 0 322200 -385.06782 -385.06782 0.77442718 1.9048985 1.7547535 -1.3363705 -385.06782 0 322300 -385.06782 -385.06782 0.15975202 0.12898234 -0.038274305 0.38854803 -385.06782 0 322400 -385.06782 -385.06782 0.0026104357 0.0097190832 -0.00030706584 -0.0015807103 -385.06782 0 322500 -385.06782 -385.06782 -3.637346e-05 6.7055778e-05 -8.2680628e-05 -9.349553e-05 -385.06782 0 322523 -385.06782 -385.06782 3.2014508e-05 3.8984231e-05 2.8974215e-05 2.8085079e-05 -385.06782 0 Loop time of 0.72991 on 1 procs for 747 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.576361142 -385.067821903 -385.067821903 Force two-norm initial, final = 7.92132 6.87251e-08 Force max component initial, final = 7.75224 4.70028e-08 Final line search alpha, max atom move = 1 4.70028e-08 Iterations, force evaluations = 747 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6543 | 0.6543 | 0.6543 | 0.0 | 89.64 Neigh | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.25 Comm | 0.013338 | 0.013338 | 0.013338 | 0.0 | 1.83 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.12 Other | | 0.05944 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322523 -383.19595 -383.19595 3214.0028 10974.867 -1261.4705 -71.387904 -383.19595 0 322600 -383.86365 -383.86365 13.4728 354.22638 -276.12284 -37.685144 -383.86365 0 322700 -383.87881 -383.87881 -19.759811 -20.265704 -28.846954 -10.166776 -383.87881 0 322800 -383.87884 -383.87884 2.4995495 2.6280555 3.7176935 1.1528996 -383.87884 0 322900 -383.87885 -383.87885 -0.3784141 -1.7332719 1.4500788 -0.85204911 -383.87885 0 323000 -383.87885 -383.87885 0.0055863416 -0.0026958103 0.019251594 0.00020324168 -383.87885 0 323034 -383.87885 -383.87885 0.00093576049 -0.0031964988 0.0039615984 0.0020421818 -383.87885 0 Loop time of 0.569757 on 1 procs for 511 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.195953849 -383.878846198 -383.878846198 Force two-norm initial, final = 13.5632 8.00325e-06 Force max component initial, final = 13.3712 4.86294e-06 Final line search alpha, max atom move = 1 4.86294e-06 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49601 | 0.49601 | 0.49601 | 0.0 | 87.06 Neigh | 0.018561 | 0.018561 | 0.018561 | 0.0 | 3.26 Comm | 0.0098889 | 0.0098889 | 0.0098889 | 0.0 | 1.74 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.09 Other | | 0.04467 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 131.31 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323034 -381.72997 -381.72997 4106.3169 8819.0437 -1243.2667 4743.1738 -381.72997 0 323100 -382.66414 -382.66414 31.036838 56.469871 1.7692379 34.871406 -382.66414 0 323200 -382.66831 -382.66831 15.904196 15.824986 3.718436 28.169167 -382.66831 0 323300 -382.66836 -382.66836 0.014214023 0.13211495 0.04940881 -0.1388817 -382.66836 0 323400 -382.66836 -382.66836 -0.0073897402 -0.0041241768 -0.018970965 0.00092592103 -382.66836 0 323500 -382.66836 -382.66836 -2.4050758e-08 -4.7333315e-06 3.7468698e-06 9.1430945e-07 -382.66836 0 323545 -382.66836 -382.66836 3.5382128e-09 1.7522911e-09 7.9263042e-10 8.0697168e-09 -382.66836 0 Loop time of 0.452487 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.729965043 -382.668358138 -382.668358138 Force two-norm initial, final = 12.8816 2.49115e-11 Force max component initial, final = 10.8101 9.85411e-12 Final line search alpha, max atom move = 1 9.85411e-12 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40796 | 0.40796 | 0.40796 | 0.0 | 90.16 Neigh | 0.0025408 | 0.0025408 | 0.0025408 | 0.0 | 0.56 Comm | 0.0086739 | 0.0086739 | 0.0086739 | 0.0 | 1.92 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.11 Other | | 0.03273 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323545 -381.00682 -381.00682 3670.6039 4905.6157 -991.18704 7097.3832 -381.00682 0 323600 -381.76704 -381.76704 283.70577 101.2318 382.96386 366.92164 -381.76704 0 323700 -381.84016 -381.84016 59.93186 74.900009 96.16603 8.7295399 -381.84016 0 323800 -381.84218 -381.84218 2.0128545 5.9314938 3.2010862 -3.0940166 -381.84218 0 323900 -381.8422 -381.8422 0.034226181 -0.26090284 0.46758568 -0.10400429 -381.8422 0 324000 -381.8422 -381.8422 -0.0023514952 -0.0013526979 0.0039157754 -0.0096175631 -381.8422 0 324033 -381.8422 -381.8422 -0.00018007002 0.007938879 -0.010464069 0.0019849796 -381.8422 0 Loop time of 0.437569 on 1 procs for 488 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.006821044 -381.842198073 -381.842198073 Force two-norm initial, final = 11.3911 2.17882e-05 Force max component initial, final = 8.77458 1.31248e-05 Final line search alpha, max atom move = 1 1.31248e-05 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39562 | 0.39562 | 0.39562 | 0.0 | 90.41 Neigh | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.07 Comm | 0.008595 | 0.008595 | 0.008595 | 0.0 | 1.96 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.11 Other | | 0.03246 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324033 -381.20044 -381.20044 2414.5084 2994.708 -542.98143 4791.7987 -381.20044 0 324100 -381.47405 -381.47405 27.11931 16.856916 87.200581 -22.699567 -381.47405 0 324200 -381.52315 -381.52315 -82.027144 -84.120118 -85.914045 -76.047268 -381.52315 0 324300 -381.5306 -381.5306 -1.2520357 16.146683 -23.949437 4.0466471 -381.5306 0 324400 -381.5308 -381.5308 0.87690922 -0.51815651 1.7994859 1.3493983 -381.5308 0 324500 -381.5308 -381.5308 0.026855736 0.042927376 0.025584816 0.012055016 -381.5308 0 324600 -381.5308 -381.5308 0.0065704543 0.0095408474 0.0061609651 0.0040095503 -381.5308 0 324700 -381.5308 -381.5308 0.0023196409 0.00053571518 0.0029977773 0.0034254303 -381.5308 0 324800 -381.5308 -381.5308 3.5503053e-08 3.9577213e-08 -2.9698327e-09 6.990178e-08 -381.5308 0 324813 -381.5308 -381.5308 -1.2871476e-09 -3.3096129e-09 -2.4869098e-09 1.93508e-09 -381.5308 0 Loop time of 0.70627 on 1 procs for 780 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.200444401 -381.530798068 -381.530798068 Force two-norm initial, final = 7.46087 8.93881e-12 Force max component initial, final = 6.02028 4.20573e-12 Final line search alpha, max atom move = 1 4.20573e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61954 | 0.61954 | 0.61954 | 0.0 | 87.72 Neigh | 0.020892 | 0.020892 | 0.020892 | 0.0 | 2.96 Comm | 0.014733 | 0.014733 | 0.014733 | 0.0 | 2.09 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.11 Other | | 0.05016 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 128.655 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324813 -381.25501 -381.25501 1010.7376 463.79635 -275.46677 2843.8832 -381.25501 0 324900 -381.36087 -381.36087 -80.027806 36.716129 -112.95027 -163.84927 -381.36087 0 325000 -381.36235 -381.36235 8.7994326 1.7665496 14.226555 10.405193 -381.36235 0 325100 -381.36236 -381.36236 -0.33926641 -0.40659518 -0.37991063 -0.23129341 -381.36236 0 325200 -381.36236 -381.36236 -0.0052823311 0.00038991103 0.0060796478 -0.022316552 -381.36236 0 325300 -381.36236 -381.36236 1.203168e-07 7.6872006e-08 -2.4278642e-07 5.2686481e-07 -381.36236 0 325400 -381.36236 -381.36236 1.6174821e-09 1.6002859e-09 6.4770857e-10 2.6044518e-09 -381.36236 0 325500 -381.36236 -381.36236 -2.0551869e-09 -7.6155638e-10 -2.6916583e-09 -2.712346e-09 -381.36236 0 325513 -381.36236 -381.36236 -4.0104722e-09 -4.8432136e-09 -5.9916053e-09 -1.1965976e-09 -381.36236 0 Loop time of 0.636083 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.255012676 -381.362357765 -381.362357765 Force two-norm initial, final = 3.9243 1.00719e-11 Force max component initial, final = 3.61065 7.6321e-12 Final line search alpha, max atom move = 1 7.6321e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5623 | 0.5623 | 0.5623 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01236 | 0.01236 | 0.01236 | 0.0 | 1.94 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.12 Other | | 0.06052 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325513 -381.12968 -381.12968 1047.7632 515.74639 -92.854331 2720.3976 -381.12968 0 325600 -381.21268 -381.21268 93.543246 223.38593 -12.102861 69.346667 -381.21268 0 325700 -381.21331 -381.21331 0.49680998 0.1978809 0.049372895 1.2431762 -381.21331 0 325800 -381.21331 -381.21331 -0.08031236 -0.093305843 -0.067016379 -0.080614857 -381.21331 0 325900 -381.21331 -381.21331 4.9443104e-06 5.7907865e-06 4.172308e-06 4.8698368e-06 -381.21331 0 326000 -381.21331 -381.21331 2.2975988e-09 2.060178e-09 1.0954393e-09 3.7371792e-09 -381.21331 0 326100 -381.21331 -381.21331 -6.61993e-10 -8.1334416e-10 4.1904943e-10 -1.5916843e-09 -381.21331 0 326104 -381.21331 -381.21331 -3.6622672e-10 -1.8611632e-10 -6.3487683e-10 -2.7768702e-10 -381.21331 0 Loop time of 0.526581 on 1 procs for 591 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.129676279 -381.213309034 -381.213309034 Force two-norm initial, final = 3.7133 1.5967e-12 Force max component initial, final = 3.46549 8.11496e-13 Final line search alpha, max atom move = 1 8.11496e-13 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4745 | 0.4745 | 0.4745 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010643 | 0.010643 | 0.010643 | 0.0 | 2.02 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.15 Other | | 0.04054 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326104 -381.05704 -381.05704 884.82531 338.90488 159.82158 2155.7495 -381.05704 0 326200 -381.10043 -381.10043 -16.502417 -12.242808 -14.185317 -23.079125 -381.10043 0 326300 -381.10046 -381.10046 -1.0365467 -1.6209641 -0.51107649 -0.9775995 -381.10046 0 326400 -381.10046 -381.10046 -0.16885254 -0.094228917 -0.14390345 -0.26842524 -381.10046 0 326490 -381.10046 -381.10046 -0.00041634717 -0.00047814702 -3.1781708e-05 -0.00073911278 -381.10046 0 Loop time of 0.347727 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.057042998 -381.100456063 -381.100456063 Force two-norm initial, final = 2.93021 5.23253e-06 Force max component initial, final = 2.75547 1.24555e-06 Final line search alpha, max atom move = 1 1.24555e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3136 | 0.3136 | 0.3136 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070617 | 0.0070617 | 0.0070617 | 0.0 | 2.03 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.13 Other | | 0.02655 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326490 -381.01156 -381.01156 480.87327 183.5912 100.50007 1158.5286 -381.01156 0 326500 -381.02544 -381.02544 167.29898 345.70723 -224.5853 380.775 -381.02544 0 326600 -381.02741 -381.02741 8.8315468 15.601306 2.7925722 8.100762 -381.02741 0 326700 -381.02745 -381.02745 -0.68109667 -0.90131574 -0.51562543 -0.62634883 -381.02745 0 326800 -381.02745 -381.02745 0.029021135 0.047341206 -0.0053447398 0.045066938 -381.02745 0 326900 -381.02745 -381.02745 -0.00017047996 -0.00053803383 0.00041006836 -0.00038347443 -381.02745 0 326914 -381.02745 -381.02745 -1.3561324e-05 -1.0263626e-05 -1.1238579e-05 -1.9181768e-05 -381.02745 0 Loop time of 0.379318 on 1 procs for 424 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.01156483 -381.027448395 -381.027448395 Force two-norm initial, final = 1.60887 6.44625e-08 Force max component initial, final = 1.48457 2.45879e-08 Final line search alpha, max atom move = 1 2.45879e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34175 | 0.34175 | 0.34175 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074942 | 0.0074942 | 0.0074942 | 0.0 | 1.98 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.14 Other | | 0.02942 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326914 -380.95403 -380.95403 426.62619 377.86591 63.104683 838.90797 -380.95403 0 327000 -380.96147 -380.96147 -1.7342905 -0.95087042 -5.6381965 1.3861955 -380.96147 0 327100 -380.96148 -380.96148 0.47792134 0.65430743 0.29024922 0.48920737 -380.96148 0 327200 -380.96148 -380.96148 -0.0015326491 -0.0010533839 -0.0016955065 -0.001849057 -380.96148 0 327300 -380.96148 -380.96148 -2.0253835e-08 3.0564055e-07 -1.0892585e-07 -2.5747621e-07 -380.96148 0 327389 -380.96148 -380.96148 4.9394524e-09 5.3759912e-09 1.9990383e-09 7.4433277e-09 -380.96148 0 Loop time of 0.428994 on 1 procs for 475 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.954030553 -380.961480352 -380.961480352 Force two-norm initial, final = 1.23411 1.22166e-11 Force max component initial, final = 1.07643 9.55326e-12 Final line search alpha, max atom move = 1 9.55326e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38795 | 0.38795 | 0.38795 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083849 | 0.0083849 | 0.0083849 | 0.0 | 1.95 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.12 Other | | 0.03208 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327389 -380.88954 -380.88954 335.54654 275.84656 225.81709 504.97598 -380.88954 0 327400 -380.89131 -380.89131 -49.697338 -87.202198 -18.935633 -42.954184 -380.89131 0 327500 -380.89286 -380.89286 3.6226826 22.756384 14.424644 -26.31298 -380.89286 0 327600 -380.89296 -380.89296 0.06911224 2.0834956 -2.7417159 0.86555703 -380.89296 0 327700 -380.89296 -380.89296 0.11573384 -0.36173079 0.24492021 0.46401209 -380.89296 0 327800 -380.89296 -380.89296 0.0029873403 0.0054402151 0.00076873507 0.0027530707 -380.89296 0 327897 -380.89296 -380.89296 -0.00024743151 -0.00031461438 -0.00020447769 -0.00022320245 -380.89296 0 Loop time of 0.455493 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.889538334 -380.892963514 -380.892963514 Force two-norm initial, final = 0.804784 5.62471e-07 Force max component initial, final = 0.648586 4.04386e-07 Final line search alpha, max atom move = 1 4.04386e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41025 | 0.41025 | 0.41025 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094459 | 0.0094459 | 0.0094459 | 0.0 | 2.07 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.13 Other | | 0.03513 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327897 -380.8423 -380.8423 497.07709 712.99189 333.70998 444.5294 -380.8423 0 327900 -380.84257 -380.84257 87.331484 70.424774 99.103918 92.465759 -380.84257 0 328000 -380.84546 -380.84546 4.0668933 4.4880645 4.6342984 3.0783169 -380.84546 0 328100 -380.84555 -380.84555 1.0172344 1.5192598 1.3252465 0.20719675 -380.84555 0 328200 -380.84555 -380.84555 0.26835979 0.19818225 0.26935213 0.33754499 -380.84555 0 328300 -380.84555 -380.84555 -0.0043979865 0.013179922 -0.0086616623 -0.017712219 -380.84555 0 328400 -380.84555 -380.84555 -1.0490012e-06 3.3770321e-06 4.9035201e-06 -1.1427556e-05 -380.84555 0 328500 -380.84555 -380.84555 2.5619209e-08 1.4577934e-08 2.8383087e-08 3.3896607e-08 -380.84555 0 328600 -380.84555 -380.84555 8.3854849e-10 7.1354874e-10 1.3128777e-09 4.8921906e-10 -380.84555 0 328607 -380.84555 -380.84555 4.160737e-09 5.6323189e-09 5.5838252e-09 1.2660668e-09 -380.84555 0 Loop time of 0.668386 on 1 procs for 710 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.842299921 -380.845551821 -380.845551821 Force two-norm initial, final = 1.16826 1.04994e-11 Force max component initial, final = 0.916473 7.24352e-12 Final line search alpha, max atom move = 1 7.24352e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58471 | 0.58471 | 0.58471 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 1.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.12 Other | | 0.07005 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328607 -380.82821 -380.82821 197.29366 381.15779 331.75056 -121.02738 -380.82821 0 328700 -380.83291 -380.83291 2.4815805 5.074077 7.4966441 -5.1259797 -380.83291 0 328800 -380.83295 -380.83295 1.0320027 1.0446302 2.6204328 -0.5690551 -380.83295 0 328900 -380.83295 -380.83295 0.28778069 -0.21873059 0.30799489 0.77407776 -380.83295 0 329000 -380.83295 -380.83295 -0.0013934135 0.014200959 -0.030594066 0.012212867 -380.83295 0 329016 -380.83295 -380.83295 0.00035624057 0.00085735516 0.00029536449 -8.3997952e-05 -380.83295 0 Loop time of 0.379373 on 1 procs for 409 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.828210234 -380.832947837 -380.832947837 Force two-norm initial, final = 0.723064 2.61171e-06 Force max component initial, final = 0.490363 1.1028e-06 Final line search alpha, max atom move = 1 1.1028e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34378 | 0.34378 | 0.34378 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007272 | 0.007272 | 0.007272 | 0.0 | 1.92 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.11 Other | | 0.02781 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329016 -380.81935 -380.81935 -212.86827 37.675098 173.76819 -850.04809 -380.81935 0 329100 -380.88566 -380.88566 -84.940675 -402.508 222.27921 -74.593233 -380.88566 0 329200 -380.9125 -380.9125 -101.05476 -112.85964 -52.007777 -138.29687 -380.9125 0 329300 -380.9143 -380.9143 -22.789686 5.1227597 -52.548139 -20.94368 -380.9143 0 329400 -380.9144 -380.9144 0.0084623476 0.60632253 -0.50349221 -0.07744328 -380.9144 0 329500 -380.9144 -380.9144 0.032617824 0.10847054 -0.27831603 0.26769896 -380.9144 0 329573 -380.9144 -380.9144 0.051949903 0.10701496 0.049001906 -0.00016715986 -380.9144 0 Loop time of 0.537251 on 1 procs for 557 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.819352993 -380.914399243 -380.914399243 Force two-norm initial, final = 1.20126 0.00018945 Force max component initial, final = 1.09351 0.000136279 Final line search alpha, max atom move = 1 0.000136279 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45124 | 0.45124 | 0.45124 | 0.0 | 83.99 Neigh | 0.03577 | 0.03577 | 0.03577 | 0.0 | 6.66 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 2.21 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.11 Other | | 0.0377 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 91 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329573 -380.9113 -380.9113 -133.55823 -25.249211 -164.17787 -211.24761 -380.9113 0 329600 -380.91187 -380.91187 -3.8643973 2.113879 -11.851638 -1.855433 -380.91187 0 329700 -380.91202 -380.91202 1.2563339 1.1325023 0.54355068 2.0929488 -380.91202 0 329800 -380.91202 -380.91202 -0.20903099 -0.30136123 -1.2509341 0.92520236 -380.91202 0 329900 -380.91202 -380.91202 0.22296106 0.48023867 0.10393464 0.084709868 -380.91202 0 330000 -380.91202 -380.91202 -0.00021850792 -0.0028474829 0.002175128 1.6831048e-05 -380.91202 0 330100 -380.91202 -380.91202 -2.3884602e-05 -2.9186174e-05 -2.5230128e-05 -1.7237505e-05 -380.91202 0 330200 -380.91202 -380.91202 -2.8422591e-08 -3.006157e-08 -4.2601088e-08 -1.2605114e-08 -380.91202 0 330261 -380.91202 -380.91202 -2.8231305e-09 -7.0120827e-09 -2.3971627e-09 9.3985385e-10 -380.91202 0 Loop time of 0.785405 on 1 procs for 688 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.91130045 -380.912024962 -380.912024962 Force two-norm initial, final = 0.34461 1.01463e-11 Force max component initial, final = 0.269544 8.94204e-12 Final line search alpha, max atom move = 1 8.94204e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71067 | 0.71067 | 0.71067 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026247 | 0.026247 | 0.026247 | 0.0 | 3.34 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.10 Other | | 0.04756 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330261 -381.16748 -381.16748 -1034.5832 -415.63786 -59.506307 -2628.6055 -381.16748 0 330300 -381.25145 -381.25145 -624.03392 -772.86874 -286.81335 -812.41967 -381.25145 0 330400 -381.25427 -381.25427 -27.232604 -47.474764 0.28899256 -34.512041 -381.25427 0 330500 -381.25431 -381.25431 0.51135963 0.19752509 1.0045687 0.33198505 -381.25431 0 330600 -381.25431 -381.25431 -0.029273608 -0.035209437 -0.026770057 -0.025841329 -381.25431 0 330700 -381.25431 -381.25431 1.3031583e-07 1.309851e-07 1.8802111e-07 7.194128e-08 -381.25431 0 330750 -381.25431 -381.25431 1.9026686e-09 4.6018821e-09 1.4392783e-09 -3.3315449e-10 -381.25431 0 Loop time of 0.703807 on 1 procs for 489 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.167480103 -381.254309794 -381.254309794 Force two-norm initial, final = 3.53085 1.31081e-11 Force max component initial, final = 3.35257 5.84817e-12 Final line search alpha, max atom move = 1 5.84817e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64771 | 0.64771 | 0.64771 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089138 | 0.0089138 | 0.0089138 | 0.0 | 1.27 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.04642 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330750 -381.56668 -381.56668 -829.13011 -335.75597 82.815911 -2234.4503 -381.56668 0 330800 -381.63639 -381.63639 120.75885 323.21018 76.694762 -37.62841 -381.63639 0 330900 -381.63776 -381.63776 -2.6191226 0.95446843 -4.0068948 -4.8049414 -381.63776 0 331000 -381.63776 -381.63776 -0.97693245 -1.3092531 -1.3640293 -0.2575149 -381.63776 0 331100 -381.63776 -381.63776 -0.037532474 -0.21171307 0.13867132 -0.039555673 -381.63776 0 331200 -381.63776 -381.63776 0.00024349134 0.00018792964 0.0006069316 -6.4387211e-05 -381.63776 0 331300 -381.63776 -381.63776 -1.7056702e-08 2.4632727e-08 -3.4578281e-08 -4.1224553e-08 -381.63776 0 Loop time of 0.493218 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.5666832 -381.637762526 -381.637762526 Force two-norm initial, final = 3.04168 2.13505e-10 Force max component initial, final = 2.83998 5.23989e-11 Final line search alpha, max atom move = 1 5.23989e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44522 | 0.44522 | 0.44522 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098286 | 0.0098286 | 0.0098286 | 0.0 | 1.99 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.12 Other | | 0.03748 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331300 -381.91885 -381.91885 -998.74398 -1098.5901 179.40431 -2077.0461 -381.91885 0 331400 -382.01754 -382.01754 5.5915118 4.1601583 7.5104103 5.1039668 -382.01754 0 331500 -382.01772 -382.01772 -2.2249851 -1.5050734 -3.3651848 -1.8046971 -382.01772 0 331598 -382.01772 -382.01772 -0.00033454231 -0.0038126611 0.00090052539 0.0019085088 -382.01772 0 Loop time of 0.268513 on 1 procs for 298 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.918849403 -382.017717163 -382.017717163 Force two-norm initial, final = 3.17169 6.9395e-06 Force max component initial, final = 2.63323 4.82088e-06 Final line search alpha, max atom move = 1 4.82088e-06 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24185 | 0.24185 | 0.24185 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054853 | 0.0054853 | 0.0054853 | 0.0 | 2.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.12 Other | | 0.02082 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14952 ave 14952 max 14952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14952 Ave neighs/atom = 128.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331598 -382.31341 -382.31341 -1499.4509 -1838.2464 -143.02621 -2517.08 -382.31341 0 331600 -382.31888 -382.31888 -257.76645 -183.7214 -857.44705 267.8691 -382.31888 0 331700 -382.50341 -382.50341 281.91032 447.22009 -14.420294 412.93116 -382.50341 0 331800 -382.51213 -382.51213 -11.560094 114.74872 -193.33166 43.902663 -382.51213 0 331900 -382.51627 -382.51627 -5.9178463 -5.1530535 24.273508 -36.873994 -382.51627 0 332000 -382.51633 -382.51633 -3.4793989 -5.9647588 -0.0059792318 -4.4674586 -382.51633 0 332100 -382.51633 -382.51633 -0.035594657 -0.014653005 -0.019955873 -0.072175093 -382.51633 0 332200 -382.51633 -382.51633 -0.038179003 -0.028946651 -0.041655373 -0.043934985 -382.51633 0 332300 -382.51633 -382.51633 -0.071769065 -0.10293486 -0.074900735 -0.037471596 -382.51633 0 332400 -382.51633 -382.51633 0.00037012341 0.00046138329 -0.00023208077 0.00088106771 -382.51633 0 332441 -382.51633 -382.51633 -1.0527145e-05 -8.5418569e-06 3.8766584e-05 -6.1806161e-05 -382.51633 0 Loop time of 0.766172 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.313406425 -382.516334085 -382.516334085 Force two-norm initial, final = 4.09228 9.5701e-08 Force max component initial, final = 3.17967 7.8198e-08 Final line search alpha, max atom move = 1 7.8198e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67828 | 0.67828 | 0.67828 | 0.0 | 88.53 Neigh | 0.0085027 | 0.0085027 | 0.0085027 | 0.0 | 1.11 Comm | 0.015498 | 0.015498 | 0.015498 | 0.0 | 2.02 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.12 Other | | 0.06283 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332441 -383.00859 -383.00859 -1746.751 -2487.2754 277.05293 -3030.0306 -383.00859 0 332500 -383.41471 -383.41471 -38.561984 137.32771 -300.66595 47.652294 -383.41471 0 332600 -383.45578 -383.45578 199.24689 75.322936 173.82448 348.59325 -383.45578 0 332700 -383.45691 -383.45691 -6.4019003 -1.6735464 -13.161015 -4.3711398 -383.45691 0 332800 -383.45692 -383.45692 -0.041322685 -0.044336262 -0.012316146 -0.067315647 -383.45692 0 332900 -383.45692 -383.45692 5.1674549e-06 4.2346216e-06 5.3084899e-06 5.9592531e-06 -383.45692 0 332931 -383.45692 -383.45692 -2.6699874e-07 -1.0992495e-07 -4.4483919e-07 -2.4623207e-07 -383.45692 0 Loop time of 0.458904 on 1 procs for 490 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.008586587 -383.456920869 -383.456920869 Force two-norm initial, final = 5.08321 6.86743e-10 Force max component initial, final = 3.78289 5.50532e-10 Final line search alpha, max atom move = 1 5.50532e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39344 | 0.39344 | 0.39344 | 0.0 | 85.73 Neigh | 0.02357 | 0.02357 | 0.02357 | 0.0 | 5.14 Comm | 0.010141 | 0.010141 | 0.010141 | 0.0 | 2.21 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.12 Other | | 0.03114 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 15212 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15212 Ave neighs/atom = 131.138 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332931 -384.07445 -384.07445 -2269.3205 -3559.1633 -136.94599 -3111.8521 -384.07445 0 333000 -384.5208 -384.5208 -626.81832 -1124.3946 -349.81572 -406.24464 -384.5208 0 333100 -384.53631 -384.53631 19.470029 15.654135 43.295666 -0.53971518 -384.53631 0 333200 -384.53635 -384.53635 1.2863832 0.28303775 0.44789091 3.1282209 -384.53635 0 333290 -384.53635 -384.53635 -0.027984492 -0.014215063 -0.060810788 -0.0089276269 -384.53635 0 Loop time of 0.336696 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.074447791 -384.536354412 -384.536354412 Force two-norm initial, final = 6.02829 7.74799e-05 Force max component initial, final = 4.40444 7.45402e-05 Final line search alpha, max atom move = 1 7.45402e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29463 | 0.29463 | 0.29463 | 0.0 | 87.51 Neigh | 0.011892 | 0.011892 | 0.011892 | 0.0 | 3.53 Comm | 0.0067706 | 0.0067706 | 0.0067706 | 0.0 | 2.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.11 Other | | 0.02298 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15248 ave 15248 max 15248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15248 Ave neighs/atom = 131.448 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333290 -385.30177 -385.30177 -1246.0167 -3018.7187 450.17392 -1169.5054 -385.30177 0 333300 -385.44378 -385.44378 -434.27101 -640.3717 -69.673828 -592.7675 -385.44378 0 333400 -385.47457 -385.47457 94.383866 83.824108 136.37005 62.957446 -385.47457 0 333500 -385.47645 -385.47645 -43.952611 -45.262805 -75.991942 -10.603086 -385.47645 0 333600 -385.47647 -385.47647 0.043163932 -0.026753983 0.10577256 0.050473223 -385.47647 0 333700 -385.47647 -385.47647 -0.00037033413 -0.0004277286 -0.00033193364 -0.00035134014 -385.47647 0 333800 -385.47647 -385.47647 1.3992222e-08 1.7801046e-08 1.9529386e-08 4.6462328e-09 -385.47647 0 333852 -385.47647 -385.47647 4.4379856e-09 4.1887353e-09 -5.5961354e-09 1.4721357e-08 -385.47647 0 Loop time of 0.495313 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.30176555 -385.476466004 -385.476466004 Force two-norm initial, final = 4.15076 2.02076e-11 Force max component initial, final = 3.70152 1.80432e-11 Final line search alpha, max atom move = 1 1.80432e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44869 | 0.44869 | 0.44869 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095236 | 0.0095236 | 0.0095236 | 0.0 | 1.92 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.03639 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333852 -385.94767 -385.94767 -937.82225 -2134.0985 22.01601 -701.38426 -385.94767 0 333900 -386.01355 -386.01355 -111.12974 -154.11807 38.598408 -217.86955 -386.01355 0 334000 -386.0158 -386.0158 0.037853018 2.0088471 2.0681041 -3.9633921 -386.0158 0 334100 -386.01582 -386.01582 -1.0760112 0.65453107 -2.1398261 -1.7427386 -386.01582 0 334200 -386.01582 -386.01582 -0.20881706 -0.35287984 -0.24428414 -0.029287196 -386.01582 0 334300 -386.01582 -386.01582 -3.6702526e-06 -2.6683162e-05 -8.2621719e-06 2.3934576e-05 -386.01582 0 334400 -386.01582 -386.01582 -4.8537648e-08 1.4186759e-07 1.5754725e-07 -4.4502779e-07 -386.01582 0 334428 -386.01582 -386.01582 8.7143362e-09 1.3855845e-08 4.5612082e-09 7.7259555e-09 -386.01582 0 Loop time of 0.524721 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.947669224 -386.015816702 -386.015816702 Force two-norm initial, final = 2.85567 2.55093e-11 Force max component initial, final = 2.60679 1.69198e-11 Final line search alpha, max atom move = 1 1.69198e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47571 | 0.47571 | 0.47571 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010133 | 0.010133 | 0.010133 | 0.0 | 1.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.13 Other | | 0.0381 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 15304 ave 15304 max 15304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15304 Ave neighs/atom = 131.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334428 -386.31129 -386.31129 -1943.341 -2923.0833 -1281.3782 -1625.5614 -386.31129 0 334500 -386.4041 -386.4041 19.590437 106.85119 94.690458 -142.77034 -386.4041 0 334600 -386.40565 -386.40565 -1.1786907 -2.5625955 -3.5719348 2.5984581 -386.40565 0 334700 -386.40565 -386.40565 1.0663319 1.8675051 1.2663835 0.065106964 -386.40565 0 334800 -386.40565 -386.40565 -0.00054211262 -0.011048526 0.016936078 -0.0075138906 -386.40565 0 334900 -386.40565 -386.40565 -1.400088e-05 5.3518305e-07 -6.6322513e-05 2.3784691e-05 -386.40565 0 335000 -386.40565 -386.40565 -1.73208e-09 -4.0045924e-08 4.6707567e-09 3.0178927e-08 -386.40565 0 335042 -386.40565 -386.40565 2.0224297e-09 1.79957e-09 1.6038024e-09 2.6639167e-09 -386.40565 0 Loop time of 0.569858 on 1 procs for 614 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.311292937 -386.405653096 -386.405653096 Force two-norm initial, final = 4.46548 5.17313e-12 Force max component initial, final = 3.56264 3.24382e-12 Final line search alpha, max atom move = 1 3.24382e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51733 | 0.51733 | 0.51733 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010837 | 0.010837 | 0.010837 | 0.0 | 1.90 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.11 Other | | 0.04098 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 132.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335042 -386.6905 -386.6905 -2238.7862 -2834.9123 -1888.3803 -1993.066 -386.6905 0 335100 -386.82341 -386.82341 382.41618 280.6102 423.34726 443.29108 -386.82341 0 335200 -386.82865 -386.82865 4.7686959 -1.3398577 12.745472 2.900473 -386.82865 0 335300 -386.82865 -386.82865 0.011521805 0.012506101 0.010041782 0.012017532 -386.82865 0 335400 -386.82865 -386.82865 -2.0332403e-07 3.384569e-06 7.3359073e-07 -4.7281318e-06 -386.82865 0 335500 -386.82865 -386.82865 -4.9375446e-09 -2.3598199e-09 -1.2517348e-08 6.4533767e-11 -386.82865 0 335535 -386.82865 -386.82865 -1.8917111e-09 1.2207049e-08 -1.0194494e-08 -7.6876883e-09 -386.82865 0 Loop time of 0.482255 on 1 procs for 493 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.690496619 -386.828652421 -386.828652421 Force two-norm initial, final = 4.91857 2.16077e-11 Force max component initial, final = 3.44262 1.47857e-11 Final line search alpha, max atom move = 1 1.47857e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43459 | 0.43459 | 0.43459 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 2.79 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.12 Other | | 0.03352 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335535 -387.12091 -387.12091 -2949.6415 -2854.8698 -2065.3052 -3928.7495 -387.12091 0 335600 -387.40316 -387.40316 -12.388903 -12.074354 -21.047204 -4.045151 -387.40316 0 335700 -387.40674 -387.40674 9.7350802 21.859968 -7.5461857 14.891459 -387.40674 0 335800 -387.40676 -387.40676 0.52352136 0.29004588 0.48060236 0.79991583 -387.40676 0 335900 -387.40676 -387.40676 -0.00041674997 -0.0048365181 -0.0025139134 0.0061001815 -387.40676 0 336000 -387.40676 -387.40676 -1.2140725e-05 0.00012256562 4.7207362e-05 -0.00020619516 -387.40676 0 336100 -387.40676 -387.40676 -1.6778808e-08 3.1520735e-08 -1.550313e-08 -6.6354029e-08 -387.40676 0 336110 -387.40676 -387.40676 -3.6601324e-09 4.3565268e-09 -4.8558479e-09 -1.0481076e-08 -387.40676 0 Loop time of 0.563222 on 1 procs for 575 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.120911934 -387.406763878 -387.406763878 Force two-norm initial, final = 6.50376 2.68033e-11 Force max component initial, final = 4.75152 1.26782e-11 Final line search alpha, max atom move = 1 1.26782e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50721 | 0.50721 | 0.50721 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010193 | 0.010193 | 0.010193 | 0.0 | 1.81 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.11 Other | | 0.04501 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336110 -387.91557 -387.91557 -2838.68 -2414.1679 -2580.6978 -3521.1745 -387.91557 0 336200 -388.34596 -388.34596 -209.44589 -461.82069 -155.985 -10.531984 -388.34596 0 336300 -388.34908 -388.34908 2.800409 2.583225 3.5284374 2.2895647 -388.34908 0 336400 -388.34909 -388.34909 -1.0059437 -1.2622035 -0.0095823302 -1.7460454 -388.34909 0 336500 -388.34909 -388.34909 0.53207082 0.31742133 -0.18858163 1.4673728 -388.34909 0 336600 -388.34909 -388.34909 0.034317566 -0.031737578 0.030291321 0.10439895 -388.34909 0 336700 -388.34909 -388.34909 0.016113696 0.024419769 -0.0028927478 0.026814069 -388.34909 0 336800 -388.34909 -388.34909 0.00930028 0.0070280195 0.007389832 0.013482989 -388.34909 0 336843 -388.34909 -388.34909 1.0031623e-05 -1.3348595e-05 7.725775e-05 -3.3814285e-05 -388.34909 0 Loop time of 0.742929 on 1 procs for 733 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.915574074 -388.349087267 -388.349087267 Force two-norm initial, final = 6.1511 1.04559e-07 Force max component initial, final = 4.23051 9.20268e-08 Final line search alpha, max atom move = 1 9.20268e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64679 | 0.64679 | 0.64679 | 0.0 | 87.06 Neigh | 0.0079312 | 0.0079312 | 0.0079312 | 0.0 | 1.07 Comm | 0.0346 | 0.0346 | 0.0346 | 0.0 | 4.66 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.11 Other | | 0.05266 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15728 ave 15728 max 15728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15728 Ave neighs/atom = 135.586 Neighbor list builds = 20 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336843 -388.96357 -388.96357 -1916.8888 -1004.8036 -2251.5019 -2494.3607 -388.96357 0 336900 -389.18126 -389.18126 25.198657 56.427334 180.45692 -161.28828 -389.18126 0 337000 -389.18318 -389.18318 -0.70345238 0.62235112 -1.335004 -1.3977043 -389.18318 0 337100 -389.18318 -389.18318 -8.5526261e-07 -1.7214065e-06 -1.6177252e-06 7.7334386e-07 -389.18318 0 337168 -389.18318 -389.18318 4.8646854e-09 5.7342881e-09 4.4163773e-09 4.4433906e-09 -389.18318 0 Loop time of 0.295293 on 1 procs for 325 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.963567884 -389.183181053 -389.183181053 Force two-norm initial, final = 4.38593 1.04429e-11 Force max component initial, final = 2.97459 6.81464e-12 Final line search alpha, max atom move = 1 6.81464e-12 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26835 | 0.26835 | 0.26835 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055907 | 0.0055907 | 0.0055907 | 0.0 | 1.89 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.11 Other | | 0.02095 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337168 -388.97374 -388.97374 886.47774 1006.7018 811.32405 841.40739 -388.97374 0 337200 -389.06018 -389.06018 17.388657 19.43792 14.389435 18.338617 -389.06018 0 337300 -389.06061 -389.06061 0.053066731 1.405572 -0.13831684 -1.108055 -389.06061 0 337400 -389.06061 -389.06061 2.6291319e-05 3.393902e-05 1.7478708e-05 2.7456228e-05 -389.06061 0 337454 -389.06061 -389.06061 -4.7901867e-08 -8.7006529e-08 3.5504155e-08 -9.2203226e-08 -389.06061 0 Loop time of 0.260518 on 1 procs for 286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.973738133 -389.060613765 -389.060613765 Force two-norm initial, final = 2.07468 1.57104e-10 Force max component initial, final = 1.19728 1.09683e-10 Final line search alpha, max atom move = 1 1.09683e-10 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23457 | 0.23457 | 0.23457 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068552 | 0.0068552 | 0.0068552 | 0.0 | 2.63 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.12 Other | | 0.01873 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337454 -387.72233 -387.72233 3462.7063 2645.1315 4174.2784 3568.7092 -387.72233 0 337500 -387.93857 -387.93857 -14.053891 127.59716 24.659438 -194.41827 -387.93857 0 337600 -387.93954 -387.93954 3.0790065 2.8930983 0.94697457 5.3969468 -387.93954 0 337700 -387.93954 -387.93954 0.052276081 0.071371486 -0.024194956 0.10965171 -387.93954 0 337723 -387.93954 -387.93954 0.00066368566 -0.0020348535 0.0054505529 -0.0014246424 -387.93954 0 Loop time of 0.251551 on 1 procs for 269 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.722329393 -387.939537976 -387.939537976 Force two-norm initial, final = 7.40126 2.37507e-05 Force max component initial, final = 4.96718 6.49885e-06 Final line search alpha, max atom move = 1 6.49885e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22815 | 0.22815 | 0.22815 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048053 | 0.0048053 | 0.0048053 | 0.0 | 1.91 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.12 Other | | 0.01825 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337723 -385.85802 -385.85802 6597.2751 6352.3313 7015.8367 6423.6573 -385.85802 0 337800 -386.38155 -386.38155 56.228606 112.20595 -25.569372 82.04924 -386.38155 0 337900 -386.38193 -386.38193 -0.96745927 -1.5734647 -0.78148092 -0.54743218 -386.38193 0 338000 -386.38194 -386.38194 -0.1384405 0.0097491459 0.0046419321 -0.42971259 -386.38194 0 338100 -386.38194 -386.38194 -0.09472464 -0.090261798 -0.099745552 -0.09416657 -386.38194 0 338128 -386.38194 -386.38194 0.004927124 -0.0030120747 0.010551475 0.0072419716 -386.38194 0 Loop time of 0.383132 on 1 procs for 405 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.858020359 -386.381935102 -386.381935102 Force two-norm initial, final = 13.8533 1.65159e-05 Force max component initial, final = 8.37569 1.27038e-05 Final line search alpha, max atom move = 1 1.27038e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34084 | 0.34084 | 0.34084 | 0.0 | 88.96 Neigh | 0.007524 | 0.007524 | 0.007524 | 0.0 | 1.96 Comm | 0.0075006 | 0.0075006 | 0.0075006 | 0.0 | 1.96 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.12 Other | | 0.02675 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338128 -384.45724 -384.45724 7602.6777 6048.3466 7934.6759 8825.0106 -384.45724 0 338200 -385.15019 -385.15019 -305.89099 -245.11609 -244.94734 -427.60954 -385.15019 0 338300 -385.15847 -385.15847 28.34244 -66.942501 53.245 98.724821 -385.15847 0 338400 -385.15917 -385.15917 -0.067354945 -0.060035566 -0.10645341 -0.035575865 -385.15917 0 338500 -385.15917 -385.15917 -0.0051525707 -0.00063662063 -0.009325038 -0.0054960535 -385.15917 0 338600 -385.15917 -385.15917 -0.00079025742 -0.00019834743 -0.0012402646 -0.00093216021 -385.15917 0 338604 -385.15917 -385.15917 -0.00035570238 -0.00023876169 0.00035298112 -0.0011813266 -385.15917 0 Loop time of 0.417797 on 1 procs for 476 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.457244114 -385.159171227 -385.159171227 Force two-norm initial, final = 16.2407 1.51926e-06 Force max component initial, final = 10.6177 1.41805e-06 Final line search alpha, max atom move = 1 1.41805e-06 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36968 | 0.36968 | 0.36968 | 0.0 | 88.48 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 2.57 Comm | 0.0082498 | 0.0082498 | 0.0082498 | 0.0 | 1.97 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.12 Other | | 0.02853 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15444 ave 15444 max 15444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15444 Ave neighs/atom = 133.138 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338604 -383.80073 -383.80073 6147.2996 5170.3164 5657.1555 7614.4268 -383.80073 0 338700 -384.24312 -384.24312 -8.1375137 32.552508 -38.069224 -18.895825 -384.24312 0 338800 -384.24451 -384.24451 28.767155 27.75277 67.359346 -8.8106491 -384.24451 0 338900 -384.24461 -384.24461 -1.8046049 -2.7184073 -1.9164001 -0.77900729 -384.24461 0 339000 -384.24461 -384.24461 0.00027914748 -0.00079021879 0.0013302117 0.00029744948 -384.24461 0 339100 -384.24461 -384.24461 2.8387995e-05 1.3857814e-05 0.00011378873 -4.2482558e-05 -384.24461 0 339200 -384.24461 -384.24461 1.813417e-07 1.0649804e-06 5.3212394e-07 -1.0530793e-06 -384.24461 0 339300 -384.24461 -384.24461 4.5684548e-09 8.1013944e-09 8.7007146e-09 -3.0967444e-09 -384.24461 0 339325 -384.24461 -384.24461 3.7688726e-09 3.4094657e-09 4.5003402e-09 3.396812e-09 -384.24461 0 Loop time of 0.618828 on 1 procs for 721 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.800728398 -384.24461424 -384.24461424 Force two-norm initial, final = 13.3251 8.58692e-12 Force max component initial, final = 9.25439 5.53028e-12 Final line search alpha, max atom move = 1 5.53028e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55035 | 0.55035 | 0.55035 | 0.0 | 88.93 Neigh | 0.011552 | 0.011552 | 0.011552 | 0.0 | 1.87 Comm | 0.012585 | 0.012585 | 0.012585 | 0.0 | 2.03 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.11 Other | | 0.0435 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339325 -383.23485 -383.23485 4046.4006 3651.7346 2972.9714 5514.4957 -383.23485 0 339400 -383.77395 -383.77395 -45.861619 512.14331 -613.557 -36.17117 -383.77395 0 339500 -383.86437 -383.86437 11.239754 26.469931 24.032936 -16.783604 -383.86437 0 339600 -383.86475 -383.86475 3.8329987 1.5617538 5.4692874 4.4679547 -383.86475 0 339700 -383.86476 -383.86476 -0.038449232 -0.022128911 -0.04138619 -0.051832594 -383.86476 0 339800 -383.86476 -383.86476 4.7988061e-08 -4.8370263e-05 -1.0110914e-05 5.8625141e-05 -383.86476 0 339900 -383.86476 -383.86476 -2.292529e-08 -3.4514498e-08 -2.1890258e-08 -1.2371116e-08 -383.86476 0 339965 -383.86476 -383.86476 4.383598e-09 7.4304764e-09 5.7485765e-09 -2.8259052e-11 -383.86476 0 Loop time of 0.552529 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.234845638 -383.864757025 -383.864757025 Force two-norm initial, final = 9.04336 1.25955e-11 Force max component initial, final = 6.7616 9.21832e-12 Final line search alpha, max atom move = 1 9.21832e-12 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49916 | 0.49916 | 0.49916 | 0.0 | 90.34 Neigh | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.05 Comm | 0.010895 | 0.010895 | 0.010895 | 0.0 | 1.97 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.12 Other | | 0.04145 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339965 -383.2535 -383.2535 2700.0066 1757.1802 1641.2651 4701.5746 -383.2535 0 340000 -383.38106 -383.38106 379.20198 11.193779 172.09044 954.32173 -383.38106 0 340100 -383.41201 -383.41201 76.994421 78.328499 -17.661822 170.31659 -383.41201 0 340200 -383.41338 -383.41338 -7.5522376 -30.994269 8.2838779 0.053678246 -383.41338 0 340300 -383.41343 -383.41343 -7.5567126 -10.204853 -7.0125857 -5.4526986 -383.41343 0 340400 -383.41343 -383.41343 -0.020412276 -0.030351675 -0.009019249 -0.021865905 -383.41343 0 340500 -383.41343 -383.41343 4.5586866e-06 4.9079119e-06 3.8744424e-06 4.8937053e-06 -383.41343 0 340600 -383.41343 -383.41343 1.6766912e-08 1.6152456e-08 2.0149856e-08 1.3998425e-08 -383.41343 0 340649 -383.41343 -383.41343 -1.8279278e-09 -9.6677571e-10 -3.2079204e-09 -1.3090874e-09 -383.41343 0 Loop time of 0.598524 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.253500675 -383.413431545 -383.413431545 Force two-norm initial, final = 6.64633 5.39417e-12 Force max component initial, final = 5.83691 4.00747e-12 Final line search alpha, max atom move = 1 4.00747e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52647 | 0.52647 | 0.52647 | 0.0 | 87.96 Neigh | 0.0145 | 0.0145 | 0.0145 | 0.0 | 2.42 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 2.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.12 Other | | 0.0445 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340649 -382.6428 -382.6428 3219.3543 3528.3756 1324.5245 4805.1627 -382.6428 0 340700 -382.85971 -382.85971 -207.93577 -188.63055 -174.51105 -260.66572 -382.85971 0 340800 -382.87718 -382.87718 -6.2430458 3.923002 -12.326581 -10.325558 -382.87718 0 340900 -382.87719 -382.87719 0.046712376 -0.0569848 -0.56716368 0.76428561 -382.87719 0 341000 -382.87719 -382.87719 -0.0014479058 -0.0034843835 -0.0012371941 0.00037786016 -382.87719 0 341094 -382.87719 -382.87719 -4.2456691e-07 -5.7874209e-07 -5.9044434e-07 -1.045143e-07 -382.87719 0 Loop time of 0.393225 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.642801669 -382.877190563 -382.877190563 Force two-norm initial, final = 7.69462 1.07717e-09 Force max component initial, final = 5.99463 7.41902e-10 Final line search alpha, max atom move = 1 7.41902e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34087 | 0.34087 | 0.34087 | 0.0 | 86.69 Neigh | 0.012439 | 0.012439 | 0.012439 | 0.0 | 3.16 Comm | 0.0080006 | 0.0080006 | 0.0080006 | 0.0 | 2.03 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.12 Other | | 0.03137 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2230 ave 2230 max 2230 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: 15028 ave 15028 max 15028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15028 Ave neighs/atom = 129.552 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341094 -381.91559 -381.91559 2777.0189 3650.9999 598.43218 4081.6246 -381.91559 0 341100 -382.0452 -382.0452 -53.014157 186.13799 -380.11389 34.933431 -382.0452 0 341200 -382.17318 -382.17318 -34.485806 -86.420879 -37.885469 20.84893 -382.17318 0 341300 -382.17397 -382.17397 -1.3650556 -1.258186 -0.34817333 -2.4888075 -382.17397 0 341400 -382.17397 -382.17397 -0.053398467 -0.057387909 -0.04136711 -0.061440382 -382.17397 0 341500 -382.17397 -382.17397 -4.3864802e-05 0.00014252172 -0.00060991739 0.00033580126 -382.17397 0 341557 -382.17397 -382.17397 -9.3015311e-09 1.0270323e-05 -3.3924482e-06 -6.9057798e-06 -382.17397 0 Loop time of 0.40081 on 1 procs for 463 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.915586439 -382.173967257 -382.173967257 Force two-norm initial, final = 7.08449 1.6728e-08 Force max component initial, final = 5.12546 1.29793e-08 Final line search alpha, max atom move = 1 1.29793e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35441 | 0.35441 | 0.35441 | 0.0 | 88.42 Neigh | 0.0086374 | 0.0086374 | 0.0086374 | 0.0 | 2.15 Comm | 0.0082073 | 0.0082073 | 0.0082073 | 0.0 | 2.05 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.12 Other | | 0.02899 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 14948 ave 14948 max 14948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14948 Ave neighs/atom = 128.862 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341557 -381.09814 -381.09814 2715.6625 3958.3792 145.88545 4042.7228 -381.09814 0 341600 -381.35248 -381.35248 -219.19317 -96.24445 85.846677 -647.18175 -381.35248 0 341700 -381.37867 -381.37867 -114.74585 -92.591468 -188.31763 -63.328467 -381.37867 0 341800 -381.37911 -381.37911 -3.0550601 5.4589172 -14.940434 0.3163365 -381.37911 0 341900 -381.37912 -381.37912 0.3864492 0.60256303 0.21886393 0.33792064 -381.37912 0 342000 -381.37912 -381.37912 -0.00029974421 -0.0011267355 0.00038113614 -0.00015363327 -381.37912 0 342100 -381.37912 -381.37912 -5.2524632e-07 -1.3441698e-07 -2.5470669e-07 -1.1866153e-06 -381.37912 0 342200 -381.37912 -381.37912 -2.6489326e-09 -4.1897654e-10 -8.5308309e-09 1.0030097e-09 -381.37912 0 342251 -381.37912 -381.37912 -1.4750155e-09 -2.492539e-09 -6.7618947e-10 -1.256318e-09 -381.37912 0 Loop time of 0.624434 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.098144403 -381.379119324 -381.379119324 Force two-norm initial, final = 7.45228 4.37363e-12 Force max component initial, final = 5.10817 3.16504e-12 Final line search alpha, max atom move = 1 3.16504e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5639 | 0.5639 | 0.5639 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012484 | 0.012484 | 0.012484 | 0.0 | 2.00 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.12 Other | | 0.04719 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14900 Ave neighs/atom = 128.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342251 -380.35498 -380.35498 2117.4686 2580.851 -163.04905 3934.6038 -380.35498 0 342300 -380.63376 -380.63376 -699.72125 -475.8416 -1237.6683 -385.65386 -380.63376 0 342400 -380.65808 -380.65808 -4.7667237 -61.891626 13.960192 33.631263 -380.65808 0 342500 -380.65831 -380.65831 -3.5359207 -3.8011955 -2.2186113 -4.5879554 -380.65831 0 342600 -380.65832 -380.65832 -0.30983093 -0.39062222 0.045638007 -0.58450858 -380.65832 0 342700 -380.65832 -380.65832 -2.3081827e-05 0.00086144973 -0.00043223448 -0.00049846073 -380.65832 0 342800 -380.65832 -380.65832 -6.6834468e-05 -4.8318783e-05 -5.0652553e-05 -0.00010153207 -380.65832 0 342824 -380.65832 -380.65832 -8.467796e-08 -2.9091818e-06 1.8376849e-06 8.1746311e-07 -380.65832 0 Loop time of 0.511271 on 1 procs for 573 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.354984745 -380.65831914 -380.65831914 Force two-norm initial, final = 6.47541 6.37461e-09 Force max component initial, final = 4.99931 3.71557e-09 Final line search alpha, max atom move = 1 3.71557e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46193 | 0.46193 | 0.46193 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010265 | 0.010265 | 0.010265 | 0.0 | 2.01 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.12 Other | | 0.03835 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342824 -379.93034 -379.93034 1944.8213 2281.5704 -223.90349 3776.7971 -379.93034 0 342900 -380.1684 -380.1684 20.41366 23.07565 -16.951397 55.116726 -380.1684 0 343000 -380.17149 -380.17149 3.9132283 14.382376 -13.102708 10.460017 -380.17149 0 343100 -380.17156 -380.17156 0.96701917 1.4641835 0.64429824 0.79257578 -380.17156 0 343200 -380.17156 -380.17156 -0.00042143052 -0.0010593226 -7.0577415e-05 -0.0001343915 -380.17156 0 343225 -380.17156 -380.17156 -8.7500875e-06 -1.2206153e-05 -0.00026924831 0.0002552042 -380.17156 0 Loop time of 0.373242 on 1 procs for 401 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.930335925 -380.171555546 -380.171555546 Force two-norm initial, final = 6.11139 6.43679e-07 Force max component initial, final = 4.82507 3.45772e-07 Final line search alpha, max atom move = 1 3.45772e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33591 | 0.33591 | 0.33591 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072196 | 0.0072196 | 0.0072196 | 0.0 | 1.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.12 Other | | 0.02956 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343225 -379.70262 -379.70262 1150.1741 606.14155 -125.62334 2970.0042 -379.70262 0 343300 -379.87725 -379.87725 25.089506 70.063307 -13.627341 18.832552 -379.87725 0 343400 -379.88065 -379.88065 4.1192733 -18.320532 11.611151 19.067201 -379.88065 0 343500 -379.88075 -379.88075 -8.201863 -11.095083 -1.8652303 -11.645275 -379.88075 0 343600 -379.88075 -379.88075 0.052722533 0.048300504 0.057234591 0.052632503 -379.88075 0 343700 -379.88075 -379.88075 0.00023293679 -0.0009391079 0.0020840415 -0.00044612318 -379.88075 0 343800 -379.88075 -379.88075 -4.4971454e-05 -8.8493665e-05 -1.2733468e-05 -3.3687229e-05 -379.88075 0 343900 -379.88075 -379.88075 -3.1269002e-06 -4.531465e-06 -3.6643336e-06 -1.1849022e-06 -379.88075 0 344000 -379.88075 -379.88075 6.4511638e-09 4.1347193e-09 3.4835102e-09 1.1735262e-08 -379.88075 0 344057 -379.88075 -379.88075 -5.5725507e-09 -1.7377817e-08 1.7448501e-09 -1.0846845e-09 -379.88075 0 Loop time of 0.843657 on 1 procs for 832 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.702624543 -379.880748698 -379.880748698 Force two-norm initial, final = 4.3903 2.47721e-11 Force max component initial, final = 3.81403 2.24197e-11 Final line search alpha, max atom move = 1 2.24197e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77046 | 0.77046 | 0.77046 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 1.77 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.11 Other | | 0.05717 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344057 -379.6487 -379.6487 411.95844 -199.93842 -344.1278 1779.9415 -379.6487 0 344100 -379.81303 -379.81303 6.5807748 -77.741587 47.255932 50.22798 -379.81303 0 344200 -379.83006 -379.83006 75.2523 78.517658 149.46484 -2.2255974 -379.83006 0 344300 -379.83134 -379.83134 -28.980335 -51.90396 -12.103071 -22.933973 -379.83134 0 344400 -379.83143 -379.83143 -0.91011156 2.2669784 -2.1716054 -2.8257077 -379.83143 0 344500 -379.83144 -379.83144 -0.20984836 -0.018741573 -0.25671321 -0.35409029 -379.83144 0 344600 -379.83144 -379.83144 -6.82205e-05 0.00051413106 -0.00063238302 -8.6409539e-05 -379.83144 0 344673 -379.83144 -379.83144 2.401882e-06 5.1192503e-06 3.2371458e-07 1.7626813e-06 -379.83144 0 Loop time of 0.545048 on 1 procs for 616 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.648700336 -379.831436857 -379.831436857 Force two-norm initial, final = 2.99633 8.60717e-09 Force max component initial, final = 2.29462 6.62235e-09 Final line search alpha, max atom move = 1 6.62235e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48151 | 0.48151 | 0.48151 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011388 | 0.011388 | 0.011388 | 0.0 | 2.09 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.05141 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344673 -379.82859 -379.82859 -393.65485 -814.22536 -794.59762 427.85844 -379.82859 0 344700 -379.96593 -379.96593 85.700208 107.52246 61.042727 88.535433 -379.96593 0 344800 -379.96796 -379.96796 -3.2352762 1.1691944 -12.438408 1.5633849 -379.96796 0 344900 -379.96809 -379.96809 -0.16048977 -0.10601548 -0.070919873 -0.30453396 -379.96809 0 345000 -379.96809 -379.96809 -0.039034391 -0.088444495 -0.011494614 -0.017164064 -379.96809 0 345100 -379.96809 -379.96809 -5.0844807e-06 -0.00023322879 6.9247419e-05 0.00014872793 -379.96809 0 345200 -379.96809 -379.96809 1.4227825e-07 1.8647681e-07 -7.191785e-08 3.1227578e-07 -379.96809 0 345300 -379.96809 -379.96809 -2.8360282e-09 -1.6440671e-10 1.8896563e-10 -8.5326436e-09 -379.96809 0 345321 -379.96809 -379.96809 3.0868434e-09 8.7910523e-09 -1.6755031e-09 2.144981e-09 -379.96809 0 Loop time of 0.604178 on 1 procs for 648 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.828587691 -379.968089291 -379.968089291 Force two-norm initial, final = 2.21181 1.2492e-11 Force max component initial, final = 1.05198 1.13636e-11 Final line search alpha, max atom move = 1 1.13636e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54687 | 0.54687 | 0.54687 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 1.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.13 Other | | 0.04457 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345321 -380.10127 -380.10127 -1284.1687 -1839.2399 -1294.015 -719.2511 -380.10127 0 345400 -380.26275 -380.26275 -32.713372 107.17899 -219.43295 14.113851 -380.26275 0 345500 -380.26541 -380.26541 6.0771478 -5.1009343 49.93564 -26.603262 -380.26541 0 345600 -380.26545 -380.26545 0.38630074 0.48104001 -0.23090407 0.90876628 -380.26545 0 345700 -380.26545 -380.26545 -0.0076417991 -0.006533809 -0.0077451306 -0.0086464575 -380.26545 0 345800 -380.26545 -380.26545 -7.8942564e-05 -8.0300586e-05 -6.8799369e-05 -8.7727737e-05 -380.26545 0 345885 -380.26545 -380.26545 1.5805141e-07 -7.9695897e-08 1.9556893e-07 3.582812e-07 -380.26545 0 Loop time of 0.49472 on 1 procs for 564 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.101267544 -380.265454447 -380.265454447 Force two-norm initial, final = 3.3367 5.38211e-10 Force max component initial, final = 2.37537 4.62464e-10 Final line search alpha, max atom move = 1 4.62464e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44611 | 0.44611 | 0.44611 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098548 | 0.0098548 | 0.0098548 | 0.0 | 1.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.12 Other | | 0.03805 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345885 -380.51174 -380.51174 -1716.5576 -2027.1211 -1703.5749 -1418.9769 -380.51174 0 345900 -380.64773 -380.64773 261.7333 513.66457 -59.249971 330.7853 -380.64773 0 346000 -380.68512 -380.68512 36.243144 -79.007258 148.40627 39.330417 -380.68512 0 346100 -380.68672 -380.68672 -1.8995966 -1.4998161 -3.0834415 -1.1155323 -380.68672 0 346200 -380.68672 -380.68672 0.18022963 0.47633472 0.13722292 -0.072868735 -380.68672 0 346300 -380.68672 -380.68672 -0.0030272543 -0.0010981838 -0.004537494 -0.0034460852 -380.68672 0 346400 -380.68672 -380.68672 -1.6035493e-06 -5.0926439e-06 -1.3921641e-06 1.6741601e-06 -380.68672 0 346431 -380.68672 -380.68672 5.1520165e-06 -7.2932739e-07 1.0629697e-05 5.5556803e-06 -380.68672 0 Loop time of 0.474509 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.511739381 -380.686723739 -380.686723739 Force two-norm initial, final = 4.03702 1.57391e-08 Force max component initial, final = 2.60939 1.36191e-08 Final line search alpha, max atom move = 1 1.36191e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42484 | 0.42484 | 0.42484 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095809 | 0.0095809 | 0.0095809 | 0.0 | 2.02 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.03936 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346431 -380.92707 -380.92707 -1933.5052 -2334.71 -2008.226 -1457.5796 -380.92707 0 346500 -381.17014 -381.17014 36.244885 -425.17898 311.29264 222.621 -381.17014 0 346600 -381.18842 -381.18842 -18.258023 -18.538435 18.698477 -54.93411 -381.18842 0 346700 -381.18889 -381.18889 -1.3540928 -1.9718392 0.031264469 -2.1217035 -381.18889 0 346800 -381.1889 -381.1889 -0.0026897324 -0.035439217 0.047739229 -0.02036921 -381.1889 0 346869 -381.1889 -381.1889 0.00016149352 0.0022179477 0.0098786369 -0.011612104 -381.1889 0 Loop time of 0.395986 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.927065131 -381.188900973 -381.188900973 Force two-norm initial, final = 4.46749 2.02735e-05 Force max component initial, final = 2.99105 1.48753e-05 Final line search alpha, max atom move = 1 1.48753e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33712 | 0.33712 | 0.33712 | 0.0 | 85.14 Neigh | 0.020892 | 0.020892 | 0.020892 | 0.0 | 5.28 Comm | 0.008502 | 0.008502 | 0.008502 | 0.0 | 2.15 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.12 Other | | 0.02892 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 15008 ave 15008 max 15008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15008 Ave neighs/atom = 129.379 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346869 -381.50483 -381.50483 -2369.7014 -3329.9449 -2179.554 -1599.6052 -381.50483 0 346900 -381.94385 -381.94385 -176.88016 -64.673852 61.5079 -527.47452 -381.94385 0 347000 -384.57022 -384.57022 165.05659 219.0071 126.72537 149.4373 -384.57022 0 347100 -384.59789 -384.59789 22.368971 54.226161 -26.605093 39.485847 -384.59789 0 347200 -384.598 -384.598 -1.210421 -0.38690081 -1.5314017 -1.7129605 -384.598 0 347300 -384.598 -384.598 -0.0044465959 -0.0067413409 -0.010812763 0.0042143159 -384.598 0 347400 -384.598 -384.598 -2.7087682e-05 -5.3401428e-06 6.3726517e-05 -0.00013964942 -384.598 0 347500 -384.598 -384.598 -2.0493258e-07 -7.3936831e-07 2.8228612e-07 -1.5771555e-07 -384.598 0 347591 -384.598 -384.598 1.3326228e-09 2.4587754e-08 4.2290623e-09 -2.4818948e-08 -384.598 0 Loop time of 0.640858 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.504831368 -384.59800104 -384.59800104 Force two-norm initial, final = 5.50042 5.26822e-11 Force max component initial, final = 4.23313 3.15328e-11 Final line search alpha, max atom move = 1 3.15328e-11 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55946 | 0.55946 | 0.55946 | 0.0 | 87.30 Neigh | 0.019302 | 0.019302 | 0.019302 | 0.0 | 3.01 Comm | 0.01315 | 0.01315 | 0.01315 | 0.0 | 2.05 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.11 Other | | 0.04813 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347591 -384.68986 -384.68986 -1074.4115 -1428.8115 -1229.6453 -564.77768 -384.68986 0 347600 -384.73792 -384.73792 -381.91363 -461.13491 -946.05782 261.45185 -384.73792 0 347700 -384.76031 -384.76031 -36.91382 -65.700219 -10.162097 -34.879144 -384.76031 0 347800 -384.76051 -384.76051 16.973821 5.1875081 33.251815 12.482141 -384.76051 0 347900 -384.76051 -384.76051 -0.078008672 -0.64184191 0.12338495 0.28443094 -384.76051 0 348000 -384.76051 -384.76051 -0.00019730253 -0.00024666464 0.00028737379 -0.00063261674 -384.76051 0 348100 -384.76051 -384.76051 -4.1292013e-08 1.9732786e-07 -6.386929e-08 -2.5733461e-07 -384.76051 0 348186 -384.76051 -384.76051 1.1359581e-09 1.446305e-09 -3.1227714e-09 5.0843406e-09 -384.76051 0 Loop time of 0.503743 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.689859791 -384.760513256 -384.760513256 Force two-norm initial, final = 2.53831 9.3573e-12 Force max component initial, final = 1.76851 6.28175e-12 Final line search alpha, max atom move = 1 6.28175e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45688 | 0.45688 | 0.45688 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096893 | 0.0096893 | 0.0096893 | 0.0 | 1.92 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.12 Other | | 0.03645 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348186 -384.78714 -384.78714 -943.824 -1077.5316 -699.65481 -1054.2856 -384.78714 0 348200 -384.82803 -384.82803 -179.92132 -424.31657 328.71601 -444.1634 -384.82803 0 348300 -384.83831 -384.83831 15.468978 13.47251 11.880612 21.053814 -384.83831 0 348400 -384.83873 -384.83873 -1.2086959 0.18073332 -1.6884663 -2.1183546 -384.83873 0 348500 -384.83873 -384.83873 -0.18851386 -0.038402274 -0.33234037 -0.19479895 -384.83873 0 348600 -384.83873 -384.83873 -3.0740371e-06 -0.00040229919 0.0011228345 -0.00072975745 -384.83873 0 348700 -384.83873 -384.83873 -4.5698478e-09 -3.4629096e-08 1.2909758e-07 -1.0817802e-07 -384.83873 0 348745 -384.83873 -384.83873 3.5848055e-09 7.3680578e-09 1.4526149e-08 -1.113979e-08 -384.83873 0 Loop time of 0.491439 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.7871428 -384.838727283 -384.838727283 Force two-norm initial, final = 2.14223 2.4643e-11 Force max component initial, final = 1.33203 1.79352e-11 Final line search alpha, max atom move = 1 1.79352e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44521 | 0.44521 | 0.44521 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094442 | 0.0094442 | 0.0094442 | 0.0 | 1.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.12 Other | | 0.0361 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348745 -384.87847 -384.87847 -864.6284 -1057.1961 -389.31511 -1147.374 -384.87847 0 348800 -384.94274 -384.94274 154.50209 287.93722 -174.53841 350.10747 -384.94274 0 348900 -384.94406 -384.94406 -0.61544853 -0.46645659 -1.167286 -0.21260296 -384.94406 0 349000 -384.94406 -384.94406 0.46426334 0.031696113 1.2491393 0.11195464 -384.94406 0 349100 -384.94406 -384.94406 0.041193137 0.049125096 0.066322025 0.0081322915 -384.94406 0 349200 -384.94406 -384.94406 0.015206723 0.024178716 0.034183135 -0.012741683 -384.94406 0 349300 -384.94406 -384.94406 0.028436428 0.024573258 0.041835837 0.018900189 -384.94406 0 349400 -384.94406 -384.94406 0.00032312986 0.0020846378 -5.5153964e-05 -0.0010600943 -384.94406 0 349500 -384.94406 -384.94406 -4.6537317e-08 -1.8944917e-07 4.1638257e-06 -4.1139885e-06 -384.94406 0 349600 -384.94406 -384.94406 -1.2713886e-09 -1.0184667e-09 -1.0604651e-09 -1.7352339e-09 -384.94406 0 349605 -384.94406 -384.94406 6.0211868e-10 5.5532074e-10 -6.9028125e-10 1.9413165e-09 -384.94406 0 Loop time of 0.775762 on 1 procs for 860 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.878467832 -384.944062504 -384.944062504 Force two-norm initial, final = 2.08844 4.60154e-12 Force max component initial, final = 1.41631 2.39414e-12 Final line search alpha, max atom move = 1 2.39414e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6944 | 0.6944 | 0.6944 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023034 | 0.023034 | 0.023034 | 0.0 | 2.97 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.13 Other | | 0.05713 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349605 -385.06528 -385.06528 377.32347 803.57513 241.21024 87.185045 -385.06528 0 349700 -385.11583 -385.11583 47.514461 65.997098 35.839742 40.706541 -385.11583 0 349800 -385.11601 -385.11601 -1.1058983 4.1669097 -6.1942598 -1.2903447 -385.11601 0 349900 -385.11601 -385.11601 -0.0070550218 -0.11244546 0.053822861 0.03745753 -385.11601 0 350000 -385.11601 -385.11601 1.3841373e-05 0.00022371406 -6.9286164e-05 -0.00011290377 -385.11601 0 350024 -385.11601 -385.11601 -2.2620466e-07 9.2346455e-07 -8.8795143e-06 7.2774358e-06 -385.11601 0 Loop time of 0.392133 on 1 procs for 419 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.065279328 -385.116013487 -385.116013487 Force two-norm initial, final = 1.20414 1.43865e-08 Force max component initial, final = 0.991359 1.09637e-08 Final line search alpha, max atom move = 1 1.09637e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35563 | 0.35563 | 0.35563 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074122 | 0.0074122 | 0.0074122 | 0.0 | 1.89 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.14 Other | | 0.02845 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350024 -385.24805 -385.24805 -885.74148 -771.13154 -120.87167 -1765.2212 -385.24805 0 350100 -385.29526 -385.29526 -43.412321 -43.392386 -66.026472 -20.818104 -385.29526 0 350200 -385.29581 -385.29581 -0.50863914 -0.331086 -0.62893754 -0.56589386 -385.29581 0 350300 -385.29581 -385.29581 -0.0013290021 -0.00072575147 -0.0018680559 -0.0013931991 -385.29581 0 350364 -385.29581 -385.29581 -8.0657931e-06 -1.8217443e-06 -1.5210657e-05 -7.1649778e-06 -385.29581 0 Loop time of 0.30786 on 1 procs for 340 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.248048488 -385.295809817 -385.295809817 Force two-norm initial, final = 2.4587 2.14617e-08 Force max component initial, final = 2.179 1.87378e-08 Final line search alpha, max atom move = 1 1.87378e-08 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27779 | 0.27779 | 0.27779 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061531 | 0.0061531 | 0.0061531 | 0.0 | 2.00 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.13 Other | | 0.02345 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350364 -385.38129 -385.38129 207.5627 1884.8099 144.17763 -1406.2994 -385.38129 0 350400 -385.41565 -385.41565 4.461461 -77.211515 20.43842 70.157478 -385.41565 0 350500 -385.41697 -385.41697 11.329922 14.578265 22.649337 -3.2378364 -385.41697 0 350600 -385.41706 -385.41706 -1.1196402 -0.61183787 -2.750075 0.0029924277 -385.41706 0 350700 -385.41706 -385.41706 0.020569195 -0.016298973 0.015352262 0.062654296 -385.41706 0 350713 -385.41706 -385.41706 -0.0022860059 -0.002905201 -0.0021681095 -0.0017847072 -385.41706 0 Loop time of 0.38157 on 1 procs for 349 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.381285849 -385.417058243 -385.417058243 Force two-norm initial, final = 2.9372 6.9161e-06 Force max component initial, final = 2.32327 3.57087e-06 Final line search alpha, max atom move = 1 3.57087e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32458 | 0.32458 | 0.32458 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060635 | 0.0060635 | 0.0060635 | 0.0 | 1.59 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.11 Other | | 0.05045 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350713 -385.1183 -385.1183 1065.5393 4429.5393 -506.05298 -726.86855 -385.1183 0 350800 -385.14741 -385.14741 1.0721686 1.115815 1.0328183 1.0678724 -385.14741 0 350900 -385.14741 -385.14741 -0.099371559 -0.060939336 -0.15341047 -0.083764866 -385.14741 0 351000 -385.14741 -385.14741 -0.0029655566 -0.005214562 -0.0010080484 -0.0026740593 -385.14741 0 351020 -385.14741 -385.14741 0.0059454347 0.0030454683 0.0088715549 0.005919281 -385.14741 0 Loop time of 0.325617 on 1 procs for 307 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.118304155 -385.147413582 -385.147413582 Force two-norm initial, final = 5.57592 1.3845e-05 Force max component initial, final = 5.45627 1.09521e-05 Final line search alpha, max atom move = 1 1.09521e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29909 | 0.29909 | 0.29909 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055904 | 0.0055904 | 0.0055904 | 0.0 | 1.72 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.10 Other | | 0.02054 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351020 -383.92394 -383.92394 1635.1875 7121.5337 -862.40872 -1353.5624 -383.92394 0 351100 -384.1297 -384.1297 352.92181 340.149 536.99003 181.62641 -384.1297 0 351200 -384.59825 -384.59825 -15.791349 -26.563025 -33.581706 12.770682 -384.59825 0 351300 -384.59874 -384.59874 -2.3975063 4.8840091 -20.611874 8.5353456 -384.59874 0 351400 -384.59876 -384.59876 -0.3819451 0.2854876 -3.1518953 1.7205724 -384.59876 0 351500 -384.59876 -384.59876 0.048581064 0.061135512 0.03772895 0.046878732 -384.59876 0 351600 -384.59876 -384.59876 0.013214788 0.010653402 0.014540919 0.014450041 -384.59876 0 351700 -384.59876 -384.59876 0.0045202471 0.0025291402 0.0068976684 0.0041339326 -384.59876 0 351722 -384.59876 -384.59876 0.017837403 0.043659229 -0.0013807603 0.01123374 -384.59876 0 Loop time of 0.748497 on 1 procs for 702 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.92394442 -384.59876492 -384.59876492 Force two-norm initial, final = 9.0241 5.83502e-05 Force max component initial, final = 8.77905 5.2765e-05 Final line search alpha, max atom move = 1 5.2765e-05 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68376 | 0.68376 | 0.68376 | 0.0 | 91.35 Neigh | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.06 Comm | 0.013728 | 0.013728 | 0.013728 | 0.0 | 1.83 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.11 Other | | 0.04963 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351722 -382.36625 -382.36625 3948.9939 11069.155 -1034.5716 1812.3982 -382.36625 0 351800 -383.33589 -383.33589 551.99582 340.07267 387.862 928.05277 -383.33589 0 351900 -383.34613 -383.34613 10.0122 -25.700216 45.255541 10.481274 -383.34613 0 352000 -383.34638 -383.34638 2.3424528 4.633532 -1.7191954 4.1130217 -383.34638 0 352100 -383.34639 -383.34639 -1.7137535 3.5010472 -10.802974 2.1606662 -383.34639 0 352200 -383.3464 -383.3464 0.050123559 -0.058115546 0.14842237 0.060063857 -383.3464 0 352300 -383.3464 -383.3464 0.0010604682 0.0018223812 0.0016750352 -0.00031601193 -383.3464 0 352314 -383.3464 -383.3464 -3.6650112e-05 7.2742596e-05 -0.00015135927 -3.1333658e-05 -383.3464 0 Loop time of 0.591307 on 1 procs for 592 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.366248317 -383.346396351 -383.346396351 Force two-norm initial, final = 14.0021 3.3904e-07 Force max component initial, final = 13.5091 1.86271e-07 Final line search alpha, max atom move = 1 1.86271e-07 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50432 | 0.50432 | 0.50432 | 0.0 | 85.29 Neigh | 0.032249 | 0.032249 | 0.032249 | 0.0 | 5.45 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 2.01 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.11 Other | | 0.04208 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 132.345 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352314 -381.35794 -381.35794 4303.1793 7688.0897 -1078.0242 6299.4722 -381.35794 0 352400 -382.2456 -382.2456 -4.6515599 39.432566 4.7875912 -58.174837 -382.2456 0 352500 -382.24669 -382.24669 -14.552536 -10.267495 3.0628138 -36.452927 -382.24669 0 352600 -382.24675 -382.24675 0.21495121 -2.1963058 7.5650937 -4.7239343 -382.24675 0 352700 -382.24675 -382.24675 0.019525032 0.036804996 -0.066684327 0.088454428 -382.24675 0 352800 -382.24675 -382.24675 0.0015811674 -0.0002316424 0.0013924968 0.0035826479 -382.24675 0 352900 -382.24675 -382.24675 7.5136574e-05 -0.00018747895 0.00011839402 0.00029449466 -382.24675 0 352922 -382.24675 -382.24675 4.8612524e-05 0.00015991314 -8.9236813e-05 7.5161248e-05 -382.24675 0 Loop time of 0.566437 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.357937041 -382.246748671 -382.246748671 Force two-norm initial, final = 12.9039 2.49925e-07 Force max component initial, final = 9.45465 1.99445e-07 Final line search alpha, max atom move = 1 1.99445e-07 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50624 | 0.50624 | 0.50624 | 0.0 | 89.37 Neigh | 0.0054886 | 0.0054886 | 0.0054886 | 0.0 | 0.97 Comm | 0.011305 | 0.011305 | 0.011305 | 0.0 | 2.00 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.12 Other | | 0.04258 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15148 Ave neighs/atom = 130.586 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352922 -380.83912 -380.83912 3273.2487 3485.5694 -802.64563 7136.8224 -380.83912 0 353000 -381.6596 -381.6596 -9.5473337 -7.434984 25.444491 -46.651508 -381.6596 0 353100 -381.66297 -381.66297 5.7480777 2.3440475 6.4755924 8.4245931 -381.66297 0 353200 -381.663 -381.663 -0.19893378 0.10886238 -0.18561512 -0.5200486 -381.663 0 353300 -381.663 -381.663 -0.00019981669 -0.00022149279 -0.00019894904 -0.00017900824 -381.663 0 353400 -381.663 -381.663 1.0747459e-07 1.5783199e-07 1.0214036e-07 6.2451409e-08 -381.663 0 353423 -381.663 -381.663 2.1299772e-08 1.7038694e-08 2.8454826e-08 1.8405795e-08 -381.663 0 Loop time of 0.471933 on 1 procs for 501 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.839120236 -381.662996179 -381.662996179 Force two-norm initial, final = 10.4942 5.03539e-11 Force max component initial, final = 8.8601 3.58161e-11 Final line search alpha, max atom move = 1 3.58161e-11 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42629 | 0.42629 | 0.42629 | 0.0 | 90.33 Neigh | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Comm | 0.0095017 | 0.0095017 | 0.0095017 | 0.0 | 2.01 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.12 Other | | 0.0351 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2230 ave 2230 max 2230 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353423 -381.14804 -381.14804 1871.113 2075.1994 -710.88326 4249.0227 -381.14804 0 353500 -381.44916 -381.44916 179.94846 -28.455611 120.18419 448.11681 -381.44916 0 353600 -381.46044 -381.46044 16.667159 10.508141 3.7752793 35.718057 -381.46044 0 353700 -381.46055 -381.46055 0.12701267 -0.0062792661 0.85209948 -0.46478219 -381.46055 0 353800 -381.46055 -381.46055 -0.0026849712 0.070923621 -0.011879439 -0.067099096 -381.46055 0 353900 -381.46055 -381.46055 1.6013354e-05 1.2762196e-05 1.7527037e-05 1.7750831e-05 -381.46055 0 354000 -381.46055 -381.46055 1.604858e-08 5.5623947e-08 1.1814801e-09 -8.6596874e-09 -381.46055 0 354003 -381.46055 -381.46055 -4.4057957e-10 -2.3090331e-09 1.1415723e-10 8.7313719e-10 -381.46055 0 Loop time of 0.524871 on 1 procs for 580 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.148042457 -381.460549531 -381.460549531 Force two-norm initial, final = 6.33007 8.84349e-12 Force max component initial, final = 5.35452 2.94002e-12 Final line search alpha, max atom move = 1 2.94002e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47374 | 0.47374 | 0.47374 | 0.0 | 90.26 Neigh | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.08 Comm | 0.01069 | 0.01069 | 0.01069 | 0.0 | 2.04 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.13 Other | | 0.03924 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354003 -381.20779 -381.20779 933.07027 373.02545 -198.93128 2625.1167 -381.20779 0 354100 -381.29776 -381.29776 -159.17472 -62.155163 -335.03268 -80.336316 -381.29776 0 354200 -381.29934 -381.29934 8.1025264 2.6528925 9.8289215 11.825765 -381.29934 0 354300 -381.29937 -381.29937 0.061981424 0.088596525 0.042718313 0.054629435 -381.29937 0 354400 -381.29937 -381.29937 0.0066194262 -0.00098765536 0.0095639554 0.011281979 -381.29937 0 354500 -381.29937 -381.29937 1.6068309e-08 7.4256293e-08 -1.0433591e-07 7.828455e-08 -381.29937 0 354600 -381.29937 -381.29937 -2.0808175e-08 -2.0690654e-09 -1.157624e-09 -5.9197836e-08 -381.29937 0 354604 -381.29937 -381.29937 -2.6400847e-09 -3.6918037e-09 -3.2475491e-09 -9.8090121e-10 -381.29937 0 Loop time of 0.561114 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.207785869 -381.299374459 -381.299374459 Force two-norm initial, final = 3.6068 9.10184e-12 Force max component initial, final = 3.33792 4.70874e-12 Final line search alpha, max atom move = 1 4.70874e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5075 | 0.5075 | 0.5075 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011033 | 0.011033 | 0.011033 | 0.0 | 1.97 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Other | | 0.04181 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354604 -381.09606 -381.09606 1004.4606 465.84796 -26.152294 2573.6862 -381.09606 0 354700 -381.1602 -381.1602 19.775222 13.827565 25.626601 19.871499 -381.1602 0 354800 -381.16081 -381.16081 -0.85220501 1.3257605 -2.7062316 -1.1761439 -381.16081 0 354900 -381.16081 -381.16081 -0.012462819 -0.00606281 0.045572866 -0.076898514 -381.16081 0 355000 -381.16081 -381.16081 3.7880711e-07 -5.5161235e-06 2.1412055e-06 4.5113393e-06 -381.16081 0 355044 -381.16081 -381.16081 -4.8374299e-09 4.9166748e-08 -2.2738861e-08 -4.0940177e-08 -381.16081 0 Loop time of 0.39641 on 1 procs for 440 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.09606245 -381.160813316 -381.160813316 Force two-norm initial, final = 3.49567 1.02873e-10 Force max component initial, final = 3.28324 6.28955e-11 Final line search alpha, max atom move = 1 6.28955e-11 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35614 | 0.35614 | 0.35614 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080888 | 0.0080888 | 0.0080888 | 0.0 | 2.04 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.12 Other | | 0.03161 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355044 -381.03806 -381.03806 810.678 363.32806 238.01536 1830.6906 -381.03806 0 355100 -381.06979 -381.06979 -73.827899 -73.150414 -91.689118 -56.644166 -381.06979 0 355200 -381.06986 -381.06986 -0.74422114 -0.66647626 -1.8518235 0.28563638 -381.06986 0 355300 -381.06986 -381.06986 0.7882139 1.694688 0.37777333 0.29218036 -381.06986 0 355400 -381.06986 -381.06986 -0.0063027821 0.0040583605 -0.054022789 0.031056082 -381.06986 0 355500 -381.06986 -381.06986 -1.2109791e-05 -1.3831592e-05 -2.0668823e-05 -1.8289576e-06 -381.06986 0 355600 -381.06986 -381.06986 3.4494995e-08 -1.3905069e-07 3.8451676e-07 -1.4198109e-07 -381.06986 0 355692 -381.06986 -381.06986 -1.0189288e-08 -1.4996103e-08 -9.737811e-09 -5.8339497e-09 -381.06986 0 Loop time of 0.589537 on 1 procs for 648 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.038056178 -381.069861888 -381.069861888 Force two-norm initial, final = 2.52535 2.50476e-11 Force max component initial, final = 2.34256 1.92253e-11 Final line search alpha, max atom move = 1 1.92253e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52738 | 0.52738 | 0.52738 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012007 | 0.012007 | 0.012007 | 0.0 | 2.04 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.12 Other | | 0.0493 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355692 -380.99351 -380.99351 372.61713 193.41273 13.121228 911.31743 -380.99351 0 355700 -381.00207 -381.00207 -195.18231 5.7923781 -424.50692 -166.8324 -381.00207 0 355800 -381.00379 -381.00379 -1.0909695 -1.0789875 -2.4752411 0.28132027 -381.00379 0 355900 -381.00383 -381.00383 -0.14499726 0.12188093 0.67650274 -1.2333755 -381.00383 0 356000 -381.00383 -381.00383 0.37690931 0.44648909 0.27457122 0.40966763 -381.00383 0 356100 -381.00383 -381.00383 -0.0004795745 0.00091284815 0.0023542086 -0.0047057802 -381.00383 0 356200 -381.00383 -381.00383 1.3765422e-05 2.3170372e-05 2.3152518e-05 -5.0266252e-06 -381.00383 0 356300 -381.00383 -381.00383 2.3876116e-09 -1.813362e-08 3.2029079e-08 -6.732624e-09 -381.00383 0 356400 -381.00383 -381.00383 -3.3080971e-09 -8.8896358e-09 -4.0623169e-09 3.0276612e-09 -381.00383 0 356404 -381.00383 -381.00383 -1.9911911e-09 -2.561957e-09 -9.9673525e-10 -2.4148811e-09 -381.00383 0 Loop time of 0.633878 on 1 procs for 712 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.993512709 -381.003829737 -381.003829737 Force two-norm initial, final = 1.27775 5.09519e-12 Force max component initial, final = 1.1686 3.28779e-12 Final line search alpha, max atom move = 1 3.28779e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57218 | 0.57218 | 0.57218 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 2.01 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.12 Other | | 0.04807 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356404 -380.92999 -380.92999 405.5217 380.64929 128.01196 707.90385 -380.92999 0 356500 -380.93628 -380.93628 9.27644 -0.09234079 1.3685205 26.55314 -380.93628 0 356600 -380.93634 -380.93634 -1.8607243 0.066269592 -6.3251988 0.67675625 -380.93634 0 356700 -380.93634 -380.93634 0.01979357 0.017437946 0.036317866 0.0056248989 -380.93634 0 356772 -380.93634 -380.93634 -0.00010063542 -0.00091339971 0.0018596019 -0.0012481084 -380.93634 0 Loop time of 0.32197 on 1 procs for 368 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.92999001 -380.936344965 -380.936344965 Force two-norm initial, final = 1.07841 3.19031e-06 Force max component initial, final = 0.908698 2.38937e-06 Final line search alpha, max atom move = 1 2.38937e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29042 | 0.29042 | 0.29042 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063899 | 0.0063899 | 0.0063899 | 0.0 | 1.98 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.12 Other | | 0.02473 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356772 -380.96312 -380.96312 -119.07765 4.9902451 -63.395193 -298.82799 -380.96312 0 356800 -380.96394 -380.96394 -1.835128 3.8349683 6.8862254 -16.226578 -380.96394 0 356900 -380.96402 -380.96402 -0.067603014 -0.037060933 -0.11430303 -0.051445084 -380.96402 0 357000 -380.96402 -380.96402 -0.13551938 -0.061693722 -0.19683701 -0.14802741 -380.96402 0 357100 -380.96402 -380.96402 -0.0092359246 -0.0017058116 -0.01298688 -0.013015082 -380.96402 0 357101 -380.96402 -380.96402 0.0068879629 0.02168253 -0.002374208 0.0013555668 -380.96402 0 Loop time of 0.295855 on 1 procs for 329 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.963121084 -380.964015574 -380.964015574 Force two-norm initial, final = 0.409765 2.86903e-05 Force max component initial, final = 0.383953 2.78484e-05 Final line search alpha, max atom move = 1 2.78484e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26639 | 0.26639 | 0.26639 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006041 | 0.006041 | 0.006041 | 0.0 | 2.04 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.12 Other | | 0.02301 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357101 -380.89374 -380.89374 345.76538 368.38017 267.27834 401.63764 -380.89374 0 357200 -380.89593 -380.89593 -0.45670267 -0.08731032 2.1312344 -3.4140321 -380.89593 0 357300 -380.89594 -380.89594 -0.03058288 0.015050702 -0.098645712 -0.0081536294 -380.89594 0 357400 -380.89594 -380.89594 -0.00033276541 0.00030296871 -0.00075216953 -0.00054909543 -380.89594 0 357484 -380.89594 -380.89594 3.3851588e-08 4.1146646e-06 -2.2932637e-06 -1.7198461e-06 -380.89594 0 Loop time of 0.345668 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.893739057 -380.895936952 -380.895936952 Force two-norm initial, final = 0.783586 6.4814e-09 Force max component initial, final = 0.515874 5.28801e-09 Final line search alpha, max atom move = 1 5.28801e-09 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31175 | 0.31175 | 0.31175 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069411 | 0.0069411 | 0.0069411 | 0.0 | 2.01 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.12 Other | | 0.02649 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357484 -380.85995 -380.85995 375.09844 712.96508 271.74839 140.58187 -380.85995 0 357500 -380.86249 -380.86249 -172.00299 -47.451844 -100.06562 -368.49152 -380.86249 0 357600 -380.86335 -380.86335 1.680799 1.9252925 1.6989535 1.4181511 -380.86335 0 357700 -380.86335 -380.86335 0.19185937 0.30170313 0.10237318 0.17150178 -380.86335 0 357800 -380.86335 -380.86335 0.012381628 -0.019053586 0.012969926 0.043228544 -380.86335 0 357900 -380.86335 -380.86335 -5.962978e-05 -6.8646468e-05 -5.0939564e-05 -5.9303309e-05 -380.86335 0 358000 -380.86335 -380.86335 4.589471e-09 8.5132376e-09 6.685683e-09 -1.4305075e-09 -380.86335 0 358072 -380.86335 -380.86335 -8.0730394e-09 -4.9295004e-09 3.5874931e-11 -1.9325493e-08 -380.86335 0 Loop time of 0.527477 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.859953666 -380.86335448 -380.86335448 Force two-norm initial, final = 1.01542 2.62823e-11 Force max component initial, final = 0.916379 2.48461e-11 Final line search alpha, max atom move = 1 2.48461e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47434 | 0.47434 | 0.47434 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011942 | 0.011942 | 0.011942 | 0.0 | 2.26 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.12 Other | | 0.04045 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358072 -380.85081 -380.85081 -76.875039 176.49221 179.78496 -586.90229 -380.85081 0 358100 -380.86199 -380.86199 -5.0242327 -39.69198 11.533348 13.085933 -380.86199 0 358200 -380.86574 -380.86574 -8.8779818 -15.451387 -24.027339 12.844781 -380.86574 0 358300 -380.86615 -380.86615 -7.5265761 -4.0933196 -9.3264142 -9.1599946 -380.86615 0 358400 -380.86616 -380.86616 2.3280184 4.927782 2.7220739 -0.66580066 -380.86616 0 358500 -380.86616 -380.86616 -0.014438067 -0.0080709761 -0.042333323 0.0070900976 -380.86616 0 358544 -380.86616 -380.86616 -0.013442932 0.00049727569 -0.020135114 -0.020690959 -380.86616 0 Loop time of 0.426634 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.850809094 -380.866164134 -380.866164134 Force two-norm initial, final = 0.907437 4.68921e-05 Force max component initial, final = 0.754668 2.66192e-05 Final line search alpha, max atom move = 1 2.66192e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38451 | 0.38451 | 0.38451 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085156 | 0.0085156 | 0.0085156 | 0.0 | 2.00 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.13 Other | | 0.03296 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358544 -380.91625 -380.91625 -789.48268 -298.06972 -125.93228 -1944.4461 -380.91625 0 358600 -381.04731 -381.04731 644.14852 252.6701 1174.7753 505.00016 -381.04731 0 358700 -381.08627 -381.08627 128.43341 192.87308 122.87188 69.555263 -381.08627 0 358800 -381.08751 -381.08751 8.9289136 34.139703 1.8162275 -9.1691899 -381.08751 0 358900 -381.08756 -381.08756 0.56724624 1.451905 -1.5342591 1.7840929 -381.08756 0 359000 -381.08756 -381.08756 -0.067894824 -0.12092173 0.014846602 -0.097609341 -381.08756 0 359100 -381.08756 -381.08756 -0.027245936 -0.03571975 0.0029325374 -0.048950596 -381.08756 0 359200 -381.08756 -381.08756 -0.007727124 -0.008242107 -0.023658161 0.0087188962 -381.08756 0 359245 -381.08756 -381.08756 0.0013847189 0.0056584416 -0.0024329978 0.00092871287 -381.08756 0 Loop time of 0.675992 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.916246276 -381.087562239 -381.087562239 Force two-norm initial, final = 2.61993 8.12982e-06 Force max component initial, final = 2.49461 7.19454e-06 Final line search alpha, max atom move = 1 7.19454e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58138 | 0.58138 | 0.58138 | 0.0 | 86.00 Neigh | 0.029776 | 0.029776 | 0.029776 | 0.0 | 4.40 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 2.18 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.11 Other | | 0.04917 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 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: 14972 ave 14972 max 14972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14972 Ave neighs/atom = 129.069 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359245 -381.36896 -381.36896 -978.54528 -350.06621 -171.59958 -2413.9701 -381.36896 0 359300 -381.44718 -381.44718 47.31083 162.98252 -112.00337 90.95334 -381.44718 0 359400 -381.44766 -381.44766 -0.57537777 -19.464798 1.7878126 15.950852 -381.44766 0 359500 -381.44768 -381.44768 0.68391193 -3.1599273 2.9232361 2.288427 -381.44768 0 359600 -381.44768 -381.44768 0.0027060722 0.0018805532 -0.0077069444 0.013944608 -381.44768 0 359700 -381.44768 -381.44768 6.8795237e-05 -0.00024209437 0.00017057782 0.00027790227 -381.44768 0 359702 -381.44768 -381.44768 0.0014149188 0.002756939 0.00097596988 0.00051184762 -381.44768 0 Loop time of 0.41438 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.368958345 -381.447682746 -381.447682746 Force two-norm initial, final = 3.27277 3.8618e-06 Force max component initial, final = 3.07394 3.49902e-06 Final line search alpha, max atom move = 1 3.49902e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36986 | 0.36986 | 0.36986 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008374 | 0.008374 | 0.008374 | 0.0 | 2.02 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.11 Other | | 0.03558 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2247 ave 2247 max 2247 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359702 -381.73821 -381.73821 -885.23539 -496.18428 15.02698 -2174.5489 -381.73821 0 359800 -381.82113 -381.82113 2.0216174 7.4846363 3.6851951 -5.1049793 -381.82113 0 359900 -381.82115 -381.82115 0.057389292 -2.4778164 2.1399115 0.51007282 -381.82115 0 360000 -381.82115 -381.82115 0.0927387 0.054154489 0.10567888 0.11838273 -381.82115 0 360100 -381.82115 -381.82115 0.00029349249 0.00036490749 0.00021261499 0.000302955 -381.82115 0 360200 -381.82115 -381.82115 -5.0245255e-08 -4.9673928e-08 9.2939872e-09 -1.1035582e-07 -381.82115 0 360281 -381.82115 -381.82115 -8.8660627e-09 -7.7825441e-09 -1.0806604e-08 -8.0090405e-09 -381.82115 0 Loop time of 0.522301 on 1 procs for 579 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.738210584 -381.821150026 -381.821150026 Force two-norm initial, final = 3.01682 2.02108e-11 Force max component initial, final = 2.76047 1.36763e-11 Final line search alpha, max atom move = 1 1.36763e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47186 | 0.47186 | 0.47186 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010553 | 0.010553 | 0.010553 | 0.0 | 2.02 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.12 Other | | 0.03915 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14908 ave 14908 max 14908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14908 Ave neighs/atom = 128.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360281 -382.10188 -382.10188 -1328.2873 -1816.3631 24.583087 -2193.0819 -382.10188 0 360300 -382.21745 -382.21745 -444.5074 -1629.1347 722.84081 -427.22837 -382.21745 0 360400 -382.23807 -382.23807 78.28112 105.34302 82.566583 46.933755 -382.23807 0 360500 -382.23877 -382.23877 -3.6051718 -26.917445 9.539628 6.5623019 -382.23877 0 360600 -382.23883 -382.23883 -4.2092178 -19.682446 0.94060656 6.1141865 -382.23883 0 360700 -382.23883 -382.23883 -0.34766253 -0.77236103 -0.18805692 -0.082569629 -382.23883 0 360800 -382.23883 -382.23883 -0.0021813053 -0.0028521539 -0.0029000024 -0.0007917594 -382.23883 0 360900 -382.23883 -382.23883 -5.652179e-06 8.9098304e-06 8.588341e-06 -3.4454708e-05 -382.23883 0 361000 -382.23883 -382.23883 4.3076524e-06 4.7547511e-06 3.9737166e-06 4.1944894e-06 -382.23883 0 361100 -382.23883 -382.23883 4.9766772e-09 3.528631e-09 2.4523448e-09 8.9490558e-09 -382.23883 0 361106 -382.23883 -382.23883 -2.9032786e-09 -4.574746e-09 -3.0390421e-09 -1.0960476e-09 -382.23883 0 Loop time of 0.747321 on 1 procs for 825 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.101882427 -382.238834193 -382.238834193 Force two-norm initial, final = 3.77459 7.46811e-12 Force max component initial, final = 2.77562 5.76265e-12 Final line search alpha, max atom move = 1 5.76265e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67363 | 0.67363 | 0.67363 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 2.05 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.11 Other | | 0.05734 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2247 ave 2247 max 2247 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: 14948 ave 14948 max 14948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14948 Ave neighs/atom = 128.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361106 -382.5636 -382.5636 -1179.1044 -1492.5747 171.00064 -2215.739 -382.5636 0 361200 -382.9117 -382.9117 -69.398656 6.3324369 -27.467495 -187.06091 -382.9117 0 361300 -382.92781 -382.92781 -5.0926885 -3.4514403 -2.6854512 -9.141174 -382.92781 0 361400 -382.92785 -382.92785 1.1859159 -0.0013649284 0.54150709 3.0176057 -382.92785 0 361500 -382.92785 -382.92785 -0.0024553165 -0.088450449 -0.015769289 0.096853789 -382.92785 0 361600 -382.92785 -382.92785 2.4543457e-05 0.001286993 -0.00075572877 -0.00045763382 -382.92785 0 361700 -382.92785 -382.92785 9.4715536e-07 -6.4334673e-06 1.4515411e-05 -5.240478e-06 -382.92785 0 361800 -382.92785 -382.92785 6.4423e-08 9.8949618e-08 5.3901714e-08 4.0417667e-08 -382.92785 0 361877 -382.92785 -382.92785 -5.335578e-10 -1.2930638e-09 -2.9786073e-09 2.6709977e-09 -382.92785 0 Loop time of 0.714061 on 1 procs for 771 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.563601672 -382.927853016 -382.927853016 Force two-norm initial, final = 3.53646 6.45499e-12 Force max component initial, final = 2.78844 3.70366e-12 Final line search alpha, max atom move = 1 3.70366e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62987 | 0.62987 | 0.62987 | 0.0 | 88.21 Neigh | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.16 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 2.26 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.12 Other | | 0.05165 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 15152 ave 15152 max 15152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15152 Ave neighs/atom = 130.621 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361877 -383.51465 -383.51465 -1904.095 -2920.1004 -131.44381 -2660.7409 -383.51465 0 361900 -383.81144 -383.81144 -729.31614 -1276.7087 -384.28409 -526.95568 -383.81144 0 362000 -383.89759 -383.89759 -13.555634 -169.7282 247.41898 -118.35768 -383.89759 0 362100 -383.89907 -383.89907 17.84639 46.475736 12.155375 -5.0919417 -383.89907 0 362200 -383.8991 -383.8991 -0.048388644 -0.028622295 -0.083531309 -0.033012328 -383.8991 0 362242 -383.8991 -383.8991 0.0014833271 -0.0075814035 0.0098984782 0.0021329065 -383.8991 0 Loop time of 0.362754 on 1 procs for 365 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.514645541 -383.89910199 -383.89910199 Force two-norm initial, final = 5.11843 2.35888e-05 Force max component initial, final = 3.62891 1.22104e-05 Final line search alpha, max atom move = 1 1.22104e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29991 | 0.29991 | 0.29991 | 0.0 | 82.68 Neigh | 0.028772 | 0.028772 | 0.028772 | 0.0 | 7.93 Comm | 0.0089808 | 0.0089808 | 0.0089808 | 0.0 | 2.48 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.11 Other | | 0.02463 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 15284 ave 15284 max 15284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15284 Ave neighs/atom = 131.759 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362242 -384.56666 -384.56666 -2236.0094 -3772.9953 -189.20979 -2745.8233 -384.56666 0 362300 -384.91163 -384.91163 -58.806684 -186.89038 258.67367 -248.20334 -384.91163 0 362400 -384.9176 -384.9176 -3.7628787 -4.3556306 -3.3121135 -3.6208919 -384.9176 0 362500 -384.91768 -384.91768 -1.9910028 -3.6646594 -1.4438277 -0.86452133 -384.91768 0 362600 -384.91769 -384.91769 -0.0045587319 0.064617039 0.032994358 -0.11128759 -384.91769 0 362700 -384.91769 -384.91769 -3.1335635e-05 -3.418664e-05 -2.9109428e-05 -3.0710837e-05 -384.91769 0 362800 -384.91769 -384.91769 7.5131201e-08 -1.31334e-08 -1.70898e-08 2.556168e-07 -384.91769 0 362842 -384.91769 -384.91769 2.419034e-09 -3.10154e-10 6.889881e-09 6.7737488e-10 -384.91769 0 Loop time of 0.56327 on 1 procs for 600 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.566657823 -384.917685408 -384.917685408 Force two-norm initial, final = 5.93209 9.55804e-12 Force max component initial, final = 4.65391 8.43685e-12 Final line search alpha, max atom move = 1 8.43685e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4975 | 0.4975 | 0.4975 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018626 | 0.018626 | 0.018626 | 0.0 | 3.31 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.04637 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362842 -385.51491 -385.51491 -1453.5616 -2695.5386 -213.60544 -1451.5407 -385.51491 0 362900 -385.62754 -385.62754 -78.967631 -224.64578 -129.98355 117.72644 -385.62754 0 363000 -385.62999 -385.62999 11.911979 22.104275 8.6299708 5.0016907 -385.62999 0 363100 -385.63002 -385.63002 0.48763748 0.56430426 0.17257145 0.72603675 -385.63002 0 363200 -385.63002 -385.63002 -0.0030429693 -0.0038991669 0.042170949 -0.04740069 -385.63002 0 363240 -385.63002 -385.63002 -0.0011657861 -0.0041649236 0.0026418909 -0.0019743254 -385.63002 0 Loop time of 0.374398 on 1 procs for 398 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.514911218 -385.630016061 -385.630016061 Force two-norm initial, final = 3.87875 8.31235e-06 Force max component initial, final = 3.30379 5.09997e-06 Final line search alpha, max atom move = 1 5.09997e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33273 | 0.33273 | 0.33273 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012892 | 0.012892 | 0.012892 | 0.0 | 3.44 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.11 Other | | 0.02827 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 15304 ave 15304 max 15304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15304 Ave neighs/atom = 131.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363240 -385.98717 -385.98717 -1720.4276 -2731.5037 -818.49711 -1611.2819 -385.98717 0 363300 -386.05527 -386.05527 29.504245 43.678836 17.334807 27.499091 -386.05527 0 363400 -386.05558 -386.05558 1.7373979 0.84200171 4.0512325 0.31895936 -386.05558 0 363500 -386.05558 -386.05558 0.18379838 -0.32187097 0.82189514 0.051370987 -386.05558 0 363600 -386.05558 -386.05558 0.13055779 0.24967555 0.21765883 -0.075661018 -386.05558 0 363700 -386.05558 -386.05558 -5.5242766e-05 -8.0671398e-05 -8.7591162e-06 -7.6297783e-05 -386.05558 0 363800 -386.05558 -386.05558 4.7998082e-09 2.018191e-08 -2.0711612e-08 1.4929127e-08 -386.05558 0 363863 -386.05558 -386.05558 -1.4859025e-08 -1.2913739e-08 -2.1740733e-08 -9.9226037e-09 -386.05558 0 Loop time of 0.567125 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.987174857 -386.055580303 -386.055580303 Force two-norm initial, final = 4.08803 3.32561e-11 Force max component initial, final = 3.33835 2.6474e-11 Final line search alpha, max atom move = 1 2.6474e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51367 | 0.51367 | 0.51367 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 1.97 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.11 Other | | 0.04149 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363863 -386.30679 -386.30679 -2186.154 -2977.2515 -1523.4687 -2057.7417 -386.30679 0 363900 -386.40158 -386.40158 42.103272 224.38854 189.17193 -287.25065 -386.40158 0 364000 -386.40512 -386.40512 12.498538 2.7308007 29.659837 5.1049777 -386.40512 0 364100 -386.40515 -386.40515 0.041250463 0.012244422 0.038183597 0.073323371 -386.40515 0 364200 -386.40515 -386.40515 0.0028663091 -0.031133769 0.013835772 0.025896925 -386.40515 0 364300 -386.40515 -386.40515 2.9549304e-05 3.2711823e-05 1.1624939e-05 4.431115e-05 -386.40515 0 364400 -386.40515 -386.40515 -4.1203427e-09 -6.8380443e-09 -1.3541877e-08 8.0188933e-09 -386.40515 0 364467 -386.40515 -386.40515 -3.5883206e-10 -4.5704757e-10 4.7989252e-09 -5.4183738e-09 -386.40515 0 Loop time of 0.571073 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.306786788 -386.405150593 -386.405150593 Force two-norm initial, final = 4.88334 9.68586e-12 Force max component initial, final = 3.6291 6.59914e-12 Final line search alpha, max atom move = 1 6.59914e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51386 | 0.51386 | 0.51386 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014726 | 0.014726 | 0.014726 | 0.0 | 2.58 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.12 Other | | 0.0417 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15324 ave 15324 max 15324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15324 Ave neighs/atom = 132.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364467 -386.65766 -386.65766 -2063.4193 -2070.162 -1735.541 -2384.5549 -386.65766 0 364500 -386.81378 -386.81378 373.39272 529.58093 441.35372 149.24351 -386.81378 0 364600 -386.82788 -386.82788 83.018712 80.573969 94.971656 73.510513 -386.82788 0 364700 -386.82834 -386.82834 0.14462887 0.85160993 -1.253975 0.83625168 -386.82834 0 364800 -386.82834 -386.82834 -0.020008644 -0.0072720684 -0.0026654808 -0.050088382 -386.82834 0 364900 -386.82834 -386.82834 1.6009654e-08 -3.2417971e-08 4.6785777e-08 3.3661156e-08 -386.82834 0 364951 -386.82834 -386.82834 -6.0584099e-09 3.5846732e-09 -1.4172071e-09 -2.0342696e-08 -386.82834 0 Loop time of 0.44327 on 1 procs for 484 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.657662322 -386.828339128 -386.828339128 Force two-norm initial, final = 4.50303 2.58853e-11 Force max component initial, final = 2.89546 2.47152e-11 Final line search alpha, max atom move = 1 2.47152e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40129 | 0.40129 | 0.40129 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008523 | 0.008523 | 0.008523 | 0.0 | 1.92 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.11 Other | | 0.03285 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364951 -387.19243 -387.19243 -3206.7693 -2953.1961 -2497.0711 -4170.0407 -387.19243 0 365000 -387.51566 -387.51566 -43.146143 -42.312365 -90.237873 3.1118078 -387.51566 0 365100 -387.52523 -387.52523 -13.274447 -27.903923 -17.953459 6.0340398 -387.52523 0 365200 -387.52555 -387.52555 0.021986428 -0.59683929 0.032755624 0.63004295 -387.52555 0 365300 -387.52555 -387.52555 0.18441376 0.30401073 0.015125773 0.23410476 -387.52555 0 365400 -387.52555 -387.52555 -0.00013355638 -0.00045597132 -0.00040860941 0.0004639116 -387.52555 0 365500 -387.52555 -387.52555 -4.4007866e-06 -2.8059149e-05 9.7494117e-06 5.1073775e-06 -387.52555 0 365600 -387.52555 -387.52555 -2.4117847e-07 -1.1338804e-06 6.6556432e-07 -2.5521936e-07 -387.52555 0 365700 -387.52555 -387.52555 2.0411071e-08 2.0649709e-08 9.6771673e-09 3.0906337e-08 -387.52555 0 365729 -387.52555 -387.52555 -2.0274928e-09 -2.0421561e-09 -2.0231379e-09 -2.0171843e-09 -387.52555 0 Loop time of 0.745673 on 1 procs for 778 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.192432909 -387.525552482 -387.525552482 Force two-norm initial, final = 6.99473 4.95498e-12 Force max component initial, final = 5.03612 2.45156e-12 Final line search alpha, max atom move = 1 2.45156e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66337 | 0.66337 | 0.66337 | 0.0 | 88.96 Neigh | 0.0092351 | 0.0092351 | 0.0092351 | 0.0 | 1.24 Comm | 0.014561 | 0.014561 | 0.014561 | 0.0 | 1.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.12 Other | | 0.05749 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15772 ave 15772 max 15772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15772 Ave neighs/atom = 135.966 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365729 -388.03736 -388.03736 -2113.3738 -983.17025 -2247.1524 -3109.7987 -388.03736 0 365800 -388.51586 -388.51586 -43.23632 -40.532969 -56.102522 -33.073468 -388.51586 0 365900 -388.53559 -388.53559 4.2047448 3.6821402 4.1340876 4.7980065 -388.53559 0 366000 -388.53559 -388.53559 -0.43783329 -0.32397334 -0.62684836 -0.36267817 -388.53559 0 366100 -388.53559 -388.53559 -0.00046948054 -0.0063632106 -0.0003102949 0.0052650638 -388.53559 0 366200 -388.53559 -388.53559 -2.9596263e-06 -2.888237e-06 -2.944127e-06 -3.0465149e-06 -388.53559 0 366268 -388.53559 -388.53559 -4.6689736e-09 -8.2212997e-09 -1.1807713e-09 -4.6048496e-09 -388.53559 0 Loop time of 0.50548 on 1 procs for 539 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.037359334 -388.535594525 -388.535594525 Force two-norm initial, final = 4.93744 1.61254e-11 Force max component initial, final = 3.72953 9.76529e-12 Final line search alpha, max atom move = 1 9.76529e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44726 | 0.44726 | 0.44726 | 0.0 | 88.48 Neigh | 0.011232 | 0.011232 | 0.011232 | 0.0 | 2.22 Comm | 0.010199 | 0.010199 | 0.010199 | 0.0 | 2.02 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.11 Other | | 0.03616 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15796 Ave neighs/atom = 136.172 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366268 -388.94979 -388.94979 -849.57385 -77.993706 -1257.6047 -1213.1232 -388.94979 0 366300 -389.094 -389.094 -233.95669 -250.39606 -164.47041 -287.00361 -389.094 0 366400 -389.09522 -389.09522 4.6733607 9.1119661 1.5249778 3.3831382 -389.09522 0 366500 -389.09522 -389.09522 -0.04827069 -0.06625526 -0.028475859 -0.050080951 -389.09522 0 366600 -389.09522 -389.09522 -2.4116356e-07 -3.4630659e-07 -2.7646579e-07 -1.007183e-07 -389.09522 0 366690 -389.09522 -389.09522 4.7343764e-09 -3.1593983e-09 1.3113769e-08 4.2487591e-09 -389.09522 0 Loop time of 0.400851 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949790982 -389.095222315 -389.095222315 Force two-norm initial, final = 2.3946 1.69342e-11 Force max component initial, final = 1.49736 1.56043e-11 Final line search alpha, max atom move = 1 1.56043e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36485 | 0.36485 | 0.36485 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073357 | 0.0073357 | 0.0073357 | 0.0 | 1.83 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 Other | | 0.02812 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366690 -388.33289 -388.33289 1743.7049 1307.9187 1994.2406 1928.9556 -388.33289 0 366700 -388.45795 -388.45795 958.26204 114.98182 1592.5083 1167.296 -388.45795 0 366800 -388.46308 -388.46308 1.7843441 1.180671 2.3664144 1.8059469 -388.46308 0 366900 -388.46308 -388.46308 1.311439e-05 1.8499444e-05 -2.3619948e-05 4.4463673e-05 -388.46308 0 366985 -388.46308 -388.46308 1.4460072e-09 2.3204056e-09 9.4850867e-10 1.0691072e-09 -388.46308 0 Loop time of 0.282389 on 1 procs for 295 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.332886731 -388.463077182 -388.463077182 Force two-norm initial, final = 3.8283 5.82258e-12 Force max component initial, final = 2.37124 2.76557e-12 Final line search alpha, max atom move = 1 2.76557e-12 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25668 | 0.25668 | 0.25668 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053141 | 0.0053141 | 0.0053141 | 0.0 | 1.88 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.11 Other | | 0.02002 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366985 -386.6135 -386.6135 5082.8268 4905.4606 5276.5008 5066.5192 -386.6135 0 367000 -386.96681 -386.96681 1227.7205 645.65214 997.3416 2040.1679 -386.96681 0 367100 -386.98532 -386.98532 -4.6319895 -1.8687325 -12.276205 0.2489693 -386.98532 0 367200 -386.98533 -386.98533 -0.00035317111 0.00033069855 -0.0053872393 0.0039970274 -386.98533 0 367300 -386.98533 -386.98533 2.5555045e-07 3.0699312e-07 7.3431004e-08 3.8622722e-07 -386.98533 0 367362 -386.98533 -386.98533 -1.6925656e-08 3.1217824e-09 -1.6161676e-08 -3.7737075e-08 -386.98533 0 Loop time of 0.35847 on 1 procs for 377 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.613501294 -386.985327227 -386.985327227 Force two-norm initial, final = 10.6676 5.00971e-11 Force max component initial, final = 6.2838 4.49774e-11 Final line search alpha, max atom move = 1 4.49774e-11 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32438 | 0.32438 | 0.32438 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079875 | 0.0079875 | 0.0079875 | 0.0 | 2.23 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.11 Other | | 0.02563 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15768 ave 15768 max 15768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15768 Ave neighs/atom = 135.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367362 -384.73862 -384.73862 7779.6737 6813.2495 7616.28 8909.4915 -384.73862 0 367400 -385.42982 -385.42982 -988.80482 329.45792 -308.43753 -2987.4348 -385.42982 0 367500 -385.48639 -385.48639 6.5571318 -3.0898109 -3.3782361 26.139442 -385.48639 0 367600 -385.48653 -385.48653 0.22394102 -1.0439829 0.85733109 0.85847486 -385.48653 0 367700 -385.48653 -385.48653 -0.00067587776 -0.00093286693 -0.00054183846 -0.00055292789 -385.48653 0 367712 -385.48653 -385.48653 -0.00028660957 0.00060697778 6.7543838e-05 -0.0015343503 -385.48653 0 Loop time of 0.323112 on 1 procs for 350 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.73861928 -385.486532671 -385.486532671 Force two-norm initial, final = 16.4537 1.9809e-06 Force max component initial, final = 10.667 1.83147e-06 Final line search alpha, max atom move = 1 1.83147e-06 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29109 | 0.29109 | 0.29109 | 0.0 | 90.09 Neigh | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.30 Comm | 0.006319 | 0.006319 | 0.006319 | 0.0 | 1.96 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.12 Other | | 0.02429 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367712 -383.85941 -383.85941 6222.8484 4720.5503 5558.5241 8389.4707 -383.85941 0 367800 -384.39293 -384.39293 -449.51873 -564.69839 -239.41004 -544.44776 -384.39293 0 367900 -384.39703 -384.39703 -21.374413 -48.968676 -11.375551 -3.7790125 -384.39703 0 368000 -384.39715 -384.39715 4.207831 5.5320856 4.3467477 2.7446596 -384.39715 0 368100 -384.39716 -384.39716 -0.068142442 -0.025559418 0.034355566 -0.21322347 -384.39716 0 368200 -384.39716 -384.39716 0.00024143431 0.0010829324 -0.0015866811 0.0012280516 -384.39716 0 368300 -384.39716 -384.39716 8.737594e-07 5.7390149e-07 2.136093e-06 -8.8716312e-08 -384.39716 0 368400 -384.39716 -384.39716 -1.5403301e-07 -8.8141657e-08 -3.4707789e-07 -2.6879482e-08 -384.39716 0 368488 -384.39716 -384.39716 6.2834001e-11 1.0690786e-10 -8.0231974e-11 1.6182612e-10 -384.39716 0 Loop time of 0.733959 on 1 procs for 776 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.859414956 -384.397163374 -384.397163374 Force two-norm initial, final = 13.6756 2.63424e-12 Force max component initial, final = 10.1552 1.06077e-12 Final line search alpha, max atom move = 1 1.06077e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64367 | 0.64367 | 0.64367 | 0.0 | 87.70 Neigh | 0.02014 | 0.02014 | 0.02014 | 0.0 | 2.74 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 2.06 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.11 Other | | 0.0541 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368488 -383.30003 -383.30003 4845.6935 4119.0761 3453.1239 6964.8804 -383.30003 0 368500 -383.53227 -383.53227 1387.3551 1690.2367 268.33764 2203.4908 -383.53227 0 368600 -383.82819 -383.82819 -478.32775 -870.39415 -443.15293 -121.43618 -383.82819 0 368700 -383.85303 -383.85303 0.84556778 -6.1946343 3.2932191 5.4381185 -383.85303 0 368800 -383.85424 -383.85424 -3.193757 -5.7387914 1.728475 -5.5709546 -383.85424 0 368900 -383.85425 -383.85425 0.050132618 0.080434988 1.7891244 -1.7191616 -383.85425 0 369000 -383.85425 -383.85425 0.059219778 0.053820538 0.061611838 0.062226959 -383.85425 0 369050 -383.85425 -383.85425 0.040415699 0.030964666 0.032665469 0.057616962 -383.85425 0 Loop time of 0.544 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.300032722 -383.854250436 -383.854250436 Force two-norm initial, final = 10.9305 9.14266e-05 Force max component initial, final = 8.51497 7.04368e-05 Final line search alpha, max atom move = 1 7.04368e-05 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47187 | 0.47187 | 0.47187 | 0.0 | 86.74 Neigh | 0.013703 | 0.013703 | 0.013703 | 0.0 | 2.52 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 2.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.11 Other | | 0.04679 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369050 -383.27427 -383.27427 2979.4269 1857.9088 2009.8202 5070.5518 -383.27427 0 369100 -383.43539 -383.43539 164.04213 -98.098082 476.12939 114.09509 -383.43539 0 369200 -383.44557 -383.44557 -25.340225 13.68889 -38.614282 -51.095283 -383.44557 0 369300 -383.44595 -383.44595 4.0851668 7.6133915 5.0412181 -0.39910932 -383.44595 0 369400 -383.44595 -383.44595 -0.081972217 -0.1808425 0.15002699 -0.21510114 -383.44595 0 369500 -383.44595 -383.44595 -8.3177249e-05 0.00023217388 -0.00010690414 -0.00037480149 -383.44595 0 369600 -383.44595 -383.44595 -7.5780743e-07 -2.3638215e-06 5.2559625e-06 -5.1655633e-06 -383.44595 0 369601 -383.44595 -383.44595 3.2777638e-06 3.0453228e-06 4.0166199e-06 2.7713487e-06 -383.44595 0 Loop time of 0.509618 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.274270628 -383.445948126 -383.445948126 Force two-norm initial, final = 7.24487 7.22718e-09 Force max component initial, final = 6.28173 5.00737e-09 Final line search alpha, max atom move = 1 5.00737e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45893 | 0.45893 | 0.45893 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 2.00 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.12 Other | | 0.03979 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369601 -382.84445 -382.84445 2890.9282 2417.7158 1367.293 4887.7759 -382.84445 0 369700 -383.02465 -383.02465 81.48357 12.112167 89.817561 142.52098 -383.02465 0 369800 -383.0307 -383.0307 -5.0974006 -9.7106642 0.84576773 -6.4273053 -383.0307 0 369900 -383.03073 -383.03073 -0.42743223 0.48229971 -0.055945472 -1.7086509 -383.03073 0 370000 -383.03073 -383.03073 0.91207741 1.7717185 0.42529833 0.5392154 -383.03073 0 370100 -383.03073 -383.03073 0.024640827 0.020471645 0.021945469 0.031505369 -383.03073 0 370157 -383.03073 -383.03073 -0.0056329728 -0.030057609 0.016387674 -0.0032289831 -383.03073 0 Loop time of 0.526396 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.844445627 -383.030728748 -383.030728748 Force two-norm initial, final = 7.06895 5.25786e-05 Force max component initial, final = 6.08667 3.7679e-05 Final line search alpha, max atom move = 1 3.7679e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45306 | 0.45306 | 0.45306 | 0.0 | 86.07 Neigh | 0.021993 | 0.021993 | 0.021993 | 0.0 | 4.18 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 2.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.12 Other | | 0.039 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 128.414 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370157 -382.32106 -382.32106 2537.1068 3016.9121 861.84808 3732.5602 -382.32106 0 370200 -382.46149 -382.46149 -121.96744 293.90203 -424.72314 -235.08121 -382.46149 0 370300 -382.47516 -382.47516 48.203117 -62.118349 8.0771994 198.6505 -382.47516 0 370400 -382.47585 -382.47585 -0.5318164 -2.5102771 -0.01890757 0.93373547 -382.47585 0 370500 -382.47585 -382.47585 0.0059504778 0.0048143144 -0.043827727 0.056864846 -382.47585 0 370600 -382.47585 -382.47585 0.00022105897 0.00023768367 0.00024076739 0.00018472584 -382.47585 0 370700 -382.47585 -382.47585 1.1064821e-07 7.2129696e-08 1.1266091e-07 1.4715402e-07 -382.47585 0 370764 -382.47585 -382.47585 -1.1313834e-10 -1.9132007e-09 5.3671783e-10 1.0370678e-09 -382.47585 0 Loop time of 0.556787 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.321061127 -382.475850368 -382.475850368 Force two-norm initial, final = 6.20278 4.40295e-12 Force max component initial, final = 4.67982 2.40972e-12 Final line search alpha, max atom move = 1 2.40972e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50064 | 0.50064 | 0.50064 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 2.02 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.04415 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2230 ave 2230 max 2230 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370764 -381.49187 -381.49187 2799.8221 3793.9505 595.89206 4009.6239 -381.49187 0 370800 -381.72348 -381.72348 -182.53801 -78.740458 -135.86211 -333.01148 -381.72348 0 370900 -381.75405 -381.75405 32.369196 13.677707 10.591779 72.838102 -381.75405 0 371000 -381.75427 -381.75427 8.741787 4.8458167 20.309528 1.0700167 -381.75427 0 371100 -381.75427 -381.75427 -0.055806342 0.0022731273 -0.079451049 -0.090241105 -381.75427 0 371200 -381.75427 -381.75427 0.00013910368 -4.0768988e-05 -0.0003096203 0.00076770031 -381.75427 0 371300 -381.75427 -381.75427 1.5055778e-07 2.4384368e-08 3.4960892e-07 7.7680036e-08 -381.75427 0 371393 -381.75427 -381.75427 1.7805e-08 2.3702043e-08 1.4247007e-08 1.5465952e-08 -381.75427 0 Loop time of 0.562032 on 1 procs for 629 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.49186804 -381.754274646 -381.754274646 Force two-norm initial, final = 7.20635 4.04215e-11 Force max component initial, final = 5.05223 3.0021e-11 Final line search alpha, max atom move = 1 3.0021e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50297 | 0.50297 | 0.50297 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 2.66 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.04 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.12 Other | | 0.04326 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2244 ave 2244 max 2244 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371393 -380.71262 -380.71262 2590.7467 3365.5173 320.00081 4086.7221 -380.71262 0 371400 -380.89716 -380.89716 76.314872 50.125219 -208.27464 387.09404 -380.89716 0 371500 -380.98995 -380.98995 -58.250642 262.75922 -60.709984 -376.80116 -380.98995 0 371600 -380.99181 -380.99181 -5.1007188 0.97040629 -4.5097032 -11.762859 -380.99181 0 371700 -380.99188 -380.99188 1.507854 1.3214042 0.39959379 2.8025639 -380.99188 0 371800 -380.99188 -380.99188 0.0088272587 -0.023903468 -0.027208168 0.077593413 -380.99188 0 371900 -380.99188 -380.99188 7.7981006e-05 0.00012492429 6.6972167e-05 4.2046563e-05 -380.99188 0 371962 -380.99188 -380.99188 6.6118145e-07 -3.477339e-06 1.9354654e-06 3.5254179e-06 -380.99188 0 Loop time of 0.514162 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.712615051 -380.991884223 -380.991884223 Force two-norm initial, final = 7.08753 6.79242e-09 Force max component initial, final = 5.17869 4.47088e-09 Final line search alpha, max atom move = 1 4.47088e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46072 | 0.46072 | 0.46072 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 2.06 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.12 Other | | 0.04211 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371962 -380.04824 -380.04824 2354.3823 2843.7968 160.66155 4058.6884 -380.04824 0 372000 -380.31721 -380.31721 -244.80009 62.214073 -485.62374 -310.99062 -380.31721 0 372100 -380.34877 -380.34877 -2.6550107 -9.9387334 7.1870748 -5.2133735 -380.34877 0 372200 -380.34894 -380.34894 -0.2516763 -1.4200937 -0.59673348 1.2617983 -380.34894 0 372300 -380.34895 -380.34895 -0.30406366 -1.1443108 -0.1671857 0.39930549 -380.34895 0 372400 -380.34895 -380.34895 -0.55317363 -0.5844124 -0.82622911 -0.24887939 -380.34895 0 372500 -380.34895 -380.34895 -0.073982978 0.052804894 -0.28582115 0.011067327 -380.34895 0 372600 -380.34895 -380.34895 -0.026658446 -0.043840001 -0.031126575 -0.0050087614 -380.34895 0 372644 -380.34895 -380.34895 -0.044172684 -0.030315753 -0.025627896 -0.076574404 -380.34895 0 Loop time of 0.630152 on 1 procs for 682 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.048238253 -380.348948092 -380.348948092 Force two-norm initial, final = 6.80883 0.000113402 Force max component initial, final = 5.169 9.76267e-05 Final line search alpha, max atom move = 1 9.76267e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55759 | 0.55759 | 0.55759 | 0.0 | 88.48 Neigh | 0.0065999 | 0.0065999 | 0.0065999 | 0.0 | 1.05 Comm | 0.012919 | 0.012919 | 0.012919 | 0.0 | 2.05 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.12 Other | | 0.05213 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 16 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372644 -379.77446 -379.77446 1688.0185 1576.8581 77.40217 3409.7951 -379.77446 0 372700 -379.96903 -379.96903 179.78236 464.11065 178.11786 -102.88144 -379.96903 0 372800 -379.97612 -379.97612 -3.0831529 -7.7208235 4.5635673 -6.0922026 -379.97612 0 372900 -379.97621 -379.97621 -3.8978604 2.3051002 -4.5593273 -9.4393542 -379.97621 0 373000 -379.97622 -379.97622 -0.01858769 0.0022283719 -0.18394186 0.12595041 -379.97622 0 373086 -379.97622 -379.97622 -9.8029619e-05 -0.00011230397 -0.00012872333 -5.3061562e-05 -379.97622 0 Loop time of 0.389087 on 1 procs for 442 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.774463368 -379.976215661 -379.976215661 Force two-norm initial, final = 5.29204 2.3961e-07 Force max component initial, final = 4.37005 1.65619e-07 Final line search alpha, max atom move = 1 1.65619e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35102 | 0.35102 | 0.35102 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079873 | 0.0079873 | 0.0079873 | 0.0 | 2.05 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.11 Other | | 0.02956 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373086 -379.61865 -379.61865 844.81882 235.46988 -132.02687 2431.0134 -379.61865 0 373100 -379.76653 -379.76653 -442.45744 -239.18585 -1012.2687 -75.917742 -379.76653 0 373200 -379.79433 -379.79433 -85.453611 -20.036024 -127.76217 -108.56264 -379.79433 0 373300 -379.79661 -379.79661 -1.8576219 -2.6785073 -1.8014304 -1.0929279 -379.79661 0 373400 -379.79662 -379.79662 -0.3313111 -0.35419405 -0.20815497 -0.43158429 -379.79662 0 373500 -379.79662 -379.79662 1.1137472e-05 -0.0010395534 0.00080352904 0.00026943674 -379.79662 0 373544 -379.79662 -379.79662 -7.4618905e-07 6.022096e-06 -6.8393991e-06 -1.421264e-06 -379.79662 0 Loop time of 0.413686 on 1 procs for 458 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.618649285 -379.796616275 -379.796616275 Force two-norm initial, final = 3.72415 3.71585e-08 Force max component initial, final = 3.12941 9.81401e-09 Final line search alpha, max atom move = 1 9.81401e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37288 | 0.37288 | 0.37288 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085204 | 0.0085204 | 0.0085204 | 0.0 | 2.06 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.11 Other | | 0.03172 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373544 -379.6718 -379.6718 -212.75862 -675.3691 -645.09081 682.18406 -379.6718 0 373600 -379.8271 -379.8271 -8.0947324 -22.79435 -7.2602201 5.7703728 -379.8271 0 373700 -379.83205 -379.83205 -4.2351343 -6.4856822 6.0664852 -12.286206 -379.83205 0 373800 -379.83214 -379.83214 -5.084983 -12.733124 -0.090148619 -2.4316767 -379.83214 0 373900 -379.83214 -379.83214 0.008627752 -0.023454978 0.21735261 -0.16801438 -379.83214 0 374000 -379.83214 -379.83214 0.0003811386 0.00033922073 0.00038698837 0.00041720669 -379.83214 0 374100 -379.83214 -379.83214 9.9705204e-08 8.8735808e-08 1.1814307e-07 9.2236737e-08 -379.83214 0 374186 -379.83214 -379.83214 4.2436269e-09 6.7994458e-10 8.8161218e-09 3.2348142e-09 -379.83214 0 Loop time of 0.569683 on 1 procs for 642 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.671796175 -379.832143689 -379.832143689 Force two-norm initial, final = 2.30928 1.25767e-11 Force max component initial, final = 0.880688 1.13822e-11 Final line search alpha, max atom move = 1 1.13822e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51077 | 0.51077 | 0.51077 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 2.51 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.12 Other | | 0.04385 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374186 -379.86855 -379.86855 -875.61689 -1523.7703 -967.3055 -135.77483 -379.86855 0 374200 -380.01751 -380.01751 -187.73226 -223.56299 -383.62139 43.987618 -380.01751 0 374300 -380.02221 -380.02221 1.0339855 7.0877049 -8.0106124 4.0248641 -380.02221 0 374400 -380.02223 -380.02223 0.23641852 -1.5899321 -1.0415822 3.3407698 -380.02223 0 374500 -380.02223 -380.02223 0.51669809 0.33870883 0.307054 0.90433143 -380.02223 0 374600 -380.02223 -380.02223 0.0048792694 -0.0038830573 0.013670273 0.0048505923 -380.02223 0 374700 -380.02223 -380.02223 0.00017003967 0.0003629999 8.457584e-05 6.2543284e-05 -380.02223 0 374776 -380.02223 -380.02223 6.9151383e-07 2.8008045e-06 -1.0686806e-07 -6.1939499e-07 -380.02223 0 Loop time of 0.528362 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.868546842 -380.022228741 -380.022228741 Force two-norm initial, final = 2.8054 3.73873e-09 Force max component initial, final = 1.96785 3.61673e-09 Final line search alpha, max atom move = 1 3.61673e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47558 | 0.47558 | 0.47558 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010661 | 0.010661 | 0.010661 | 0.0 | 2.02 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.12 Other | | 0.04137 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374776 -380.21812 -380.21812 -1474.2839 -1813.944 -1412.2807 -1196.627 -380.21812 0 374800 -380.37359 -380.37359 164.96566 -367.20181 455.44003 406.65877 -380.37359 0 374900 -380.38935 -380.38935 49.745661 45.651739 56.099739 47.485504 -380.38935 0 375000 -380.38997 -380.38997 5.1651532 9.3116847 -7.2480402 13.431815 -380.38997 0 375100 -380.38999 -380.38999 0.2713776 0.23512611 0.32831764 0.25068905 -380.38999 0 375200 -380.38999 -380.38999 -0.0031588229 -0.012848061 0.0037043627 -0.00033277025 -380.38999 0 375212 -380.38999 -380.38999 -0.0017631778 -0.0030116959 -0.00042192712 -0.0018559104 -380.38999 0 Loop time of 0.390782 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.218119986 -380.389988329 -380.389988329 Force two-norm initial, final = 3.59245 4.65389e-06 Force max component initial, final = 2.33959 3.87023e-06 Final line search alpha, max atom move = 1 3.87023e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35147 | 0.35147 | 0.35147 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078814 | 0.0078814 | 0.0078814 | 0.0 | 2.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.13 Other | | 0.03084 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375212 -380.65088 -380.65088 -1713.7505 -2036.8027 -1811.6922 -1292.7566 -380.65088 0 375300 -380.83268 -380.83268 -48.210066 40.614891 -186.98798 1.7428934 -380.83268 0 375400 -380.83737 -380.83737 52.474585 60.348745 10.222313 86.852697 -380.83737 0 375500 -380.83746 -380.83746 -1.9186687 -1.5508747 -1.4751964 -2.7299351 -380.83746 0 375600 -380.83746 -380.83746 0.092185955 0.2098083 0.17974962 -0.11300006 -380.83746 0 375700 -380.83746 -380.83746 1.739433e-05 0.00012790756 -0.0002672509 0.00019152633 -380.83746 0 375800 -380.83746 -380.83746 -2.3406361e-06 -2.4590804e-05 2.4491788e-05 -6.9228925e-06 -380.83746 0 375900 -380.83746 -380.83746 -1.5954124e-07 -1.9338092e-07 -1.2471418e-07 -1.6052863e-07 -380.83746 0 375959 -380.83746 -380.83746 1.193071e-09 5.271627e-09 -1.4463875e-09 -2.4602635e-10 -380.83746 0 Loop time of 0.687629 on 1 procs for 747 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.650883127 -380.837456998 -380.837456998 Force two-norm initial, final = 4.0441 7.8277e-12 Force max component initial, final = 2.61626 6.7373e-12 Final line search alpha, max atom move = 1 6.7373e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6221 | 0.6221 | 0.6221 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013387 | 0.013387 | 0.013387 | 0.0 | 1.95 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.12 Other | | 0.0512 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375959 -381.09924 -381.09924 -2218.6496 -2795.1853 -2130.9314 -1729.8322 -381.09924 0 376000 -381.33427 -381.33427 -50.973534 -43.035398 80.082739 -189.96794 -381.33427 0 376100 -381.38738 -381.38738 -0.35281784 -82.142196 25.287783 55.795959 -381.38738 0 376200 -381.38785 -381.38785 1.142539 1.4871144 1.0451006 0.89540189 -381.38785 0 376300 -381.38785 -381.38785 -0.16243979 0.11410179 -0.49350544 -0.10791573 -381.38785 0 376400 -381.38785 -381.38785 0.12701763 0.1662867 0.17219719 0.042568998 -381.38785 0 376498 -381.38785 -381.38785 9.5838293e-05 -4.4687979e-05 0.00022466868 0.00010753418 -381.38785 0 Loop time of 0.49178 on 1 procs for 539 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.099241076 -381.387853322 -381.387853322 Force two-norm initial, final = 5.08586 5.67895e-07 Force max component initial, final = 3.57217 2.85094e-07 Final line search alpha, max atom move = 1 2.85094e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43443 | 0.43443 | 0.43443 | 0.0 | 88.34 Neigh | 0.0098567 | 0.0098567 | 0.0098567 | 0.0 | 2.00 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 2.10 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.12 Other | | 0.03651 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376498 -381.68228 -381.68228 -2432.3582 -3643.9774 -2056.4714 -1596.6259 -381.68228 0 376500 -381.6888 -381.6888 -117.72317 89.611489 -163.3784 -279.40261 -381.6888 0 376600 -384.58325 -384.58325 -182.24986 -1080.9275 -579.35286 1113.5307 -384.58325 0 376700 -384.68314 -384.68314 -10.467987 19.275594 -48.376216 -2.303338 -384.68314 0 376800 -384.68429 -384.68429 1.8334349 -4.4768744 10.247743 -0.27056422 -384.68429 0 376900 -384.68429 -384.68429 0.25980683 0.15454823 0.3318404 0.29303187 -384.68429 0 377000 -384.68429 -384.68429 0.0075150744 0.013043296 -0.0060143949 0.015516322 -384.68429 0 377100 -384.68429 -384.68429 0.00013805131 0.0014460076 -0.00087737957 -0.00015447407 -384.68429 0 377200 -384.68429 -384.68429 7.8978103e-06 2.2150863e-06 6.270746e-06 1.5207599e-05 -384.68429 0 377299 -384.68429 -384.68429 1.2354845e-09 1.236549e-09 1.0911621e-09 1.3787424e-09 -384.68429 0 Loop time of 0.765475 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.682283892 -384.684293561 -384.684293561 Force two-norm initial, final = 5.713 4.26123e-12 Force max component initial, final = 4.62063 1.7469e-12 Final line search alpha, max atom move = 1 1.7469e-12 Iterations, force evaluations = 801 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6709 | 0.6709 | 0.6709 | 0.0 | 87.64 Neigh | 0.02258 | 0.02258 | 0.02258 | 0.0 | 2.95 Comm | 0.015845 | 0.015845 | 0.015845 | 0.0 | 2.07 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.12 Other | | 0.0551 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15156 Ave neighs/atom = 130.655 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377299 -384.755 -384.755 -967.62376 -1292.6281 -903.98759 -706.25555 -384.755 0 377300 -384.75589 -384.75589 100.21214 -62.667563 106.98383 256.32017 -384.75589 0 377400 -384.82762 -384.82762 6.8994216 5.968526 21.660698 -6.9309593 -384.82762 0 377500 -384.82793 -384.82793 0.3899182 -0.78273797 0.68895729 1.2635353 -384.82793 0 377600 -384.82794 -384.82794 0.00043273581 -0.0008830043 -0.00012501714 0.0023062289 -384.82794 0 377700 -384.82794 -384.82794 -1.6628705e-08 -2.7223667e-08 -6.3328079e-07 6.1061834e-07 -384.82794 0 377748 -384.82794 -384.82794 6.9733699e-09 1.210253e-08 7.8350264e-09 9.8255359e-10 -384.82794 0 Loop time of 0.420155 on 1 procs for 449 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.755003226 -384.827935528 -384.827935528 Force two-norm initial, final = 2.24784 1.8248e-11 Force max component initial, final = 1.59817 1.49597e-11 Final line search alpha, max atom move = 1 1.49597e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38001 | 0.38001 | 0.38001 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085087 | 0.0085087 | 0.0085087 | 0.0 | 2.03 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.03106 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377748 -384.86797 -384.86797 -964.2236 -1180.5343 -459.54253 -1252.594 -384.86797 0 377800 -384.91607 -384.91607 -242.53996 -212.11782 -358.75191 -156.75016 -384.91607 0 377900 -384.91937 -384.91937 0.72007002 -0.60298727 4.0475744 -1.2843771 -384.91937 0 378000 -384.91937 -384.91937 0.50467507 0.50273739 0.57215158 0.43913624 -384.91937 0 378100 -384.91937 -384.91937 -0.10890517 -0.11863817 -0.14095995 -0.067117391 -384.91937 0 378200 -384.91937 -384.91937 -1.1380721e-05 -3.7664333e-05 -8.8279049e-05 9.1801217e-05 -384.91937 0 378229 -384.91937 -384.91937 1.7392097e-06 9.9817605e-06 1.479141e-06 -6.2432726e-06 -384.91937 0 Loop time of 0.444178 on 1 procs for 481 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.867968517 -384.919372688 -384.919372688 Force two-norm initial, final = 2.28666 1.49423e-08 Force max component initial, final = 1.54655 1.2321e-08 Final line search alpha, max atom move = 1 1.2321e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40082 | 0.40082 | 0.40082 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097227 | 0.0097227 | 0.0097227 | 0.0 | 2.19 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.12 Other | | 0.03302 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378229 -384.96866 -384.96866 -306.59373 -411.51982 -28.850192 -479.41119 -384.96866 0 378300 -385.02797 -385.02797 -8.4489442 -23.011661 3.5986216 -5.9337934 -385.02797 0 378400 -385.03033 -385.03033 1.6813767 -1.4436948 6.3733112 0.11451363 -385.03033 0 378500 -385.03034 -385.03034 -0.019844487 0.026753395 -0.07876498 -0.0075218775 -385.03034 0 378600 -385.03034 -385.03034 -1.139934e-07 -1.8604614e-07 -6.9284757e-06 6.7725417e-06 -385.03034 0 378700 -385.03034 -385.03034 -9.0831e-09 -8.240292e-09 -1.6121933e-08 -2.8870754e-09 -385.03034 0 378721 -385.03034 -385.03034 1.0601768e-09 3.0033729e-09 1.8357858e-09 -1.6586284e-09 -385.03034 0 Loop time of 0.461855 on 1 procs for 492 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.968662737 -385.030336365 -385.030336365 Force two-norm initial, final = 1.0027 5.80616e-12 Force max component initial, final = 0.591178 3.7064e-12 Final line search alpha, max atom move = 1 3.7064e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41708 | 0.41708 | 0.41708 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089536 | 0.0089536 | 0.0089536 | 0.0 | 1.94 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.12 Other | | 0.03518 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378721 -385.15967 -385.15967 -3.969273 337.09291 177.20852 -526.20926 -385.15967 0 378800 -385.20029 -385.20029 13.065996 7.5487575 19.458951 12.190278 -385.20029 0 378900 -385.20067 -385.20067 0.25479263 0.43154729 0.29554289 0.037287707 -385.20067 0 379000 -385.20067 -385.20067 -0.19287519 -0.10054902 -0.32105713 -0.15701944 -385.20067 0 379100 -385.20067 -385.20067 0.0043802772 -0.0002448041 0.0067198836 0.0066657521 -385.20067 0 379133 -385.20067 -385.20067 -2.1598186e-06 2.2431307e-05 -1.559943e-05 -1.3311333e-05 -385.20067 0 Loop time of 0.373602 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.159665332 -385.200674804 -385.200674804 Force two-norm initial, final = 0.990884 5.84494e-08 Force max component initial, final = 0.64915 2.76545e-08 Final line search alpha, max atom move = 1 2.76545e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3366 | 0.3366 | 0.3366 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080545 | 0.0080545 | 0.0080545 | 0.0 | 2.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.12 Other | | 0.02843 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379133 -385.31983 -385.31983 -475.51602 -50.931532 60.98474 -1436.6013 -385.31983 0 379200 -385.36171 -385.36171 -53.20543 -71.973358 8.2480804 -95.891011 -385.36171 0 379300 -385.36265 -385.36265 0.32507629 -0.17080232 -2.1509273 3.2969585 -385.36265 0 379400 -385.36265 -385.36265 -0.2152731 -0.81163312 0.50759473 -0.3417809 -385.36265 0 379500 -385.36265 -385.36265 -0.076474114 0.61488359 -0.53720322 -0.30710271 -385.36265 0 379600 -385.36265 -385.36265 1.8091387e-06 4.1588867e-06 5.3208459e-05 -5.193993e-05 -385.36265 0 379700 -385.36265 -385.36265 -7.4216637e-08 -4.3778789e-08 -9.5091222e-08 -8.37799e-08 -385.36265 0 379800 -385.36265 -385.36265 1.9580764e-09 -1.8534114e-09 1.0410973e-08 -2.6833324e-09 -385.36265 0 379830 -385.36265 -385.36265 8.9666964e-10 1.3782661e-09 1.2074421e-09 1.0430073e-10 -385.36265 0 Loop time of 0.639056 on 1 procs for 697 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.319828013 -385.362648635 -385.362648635 Force two-norm initial, final = 1.85507 2.61394e-12 Force max component initial, final = 1.77177 1.69683e-12 Final line search alpha, max atom move = 1 1.69683e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57594 | 0.57594 | 0.57594 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 2.25 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.12 Other | | 0.04788 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379830 -385.3351 -385.3351 539.7777 2756.7019 -28.985242 -1108.3836 -385.3351 0 379900 -385.37363 -385.37363 -175.83559 -262.0989 -108.07687 -157.33099 -385.37363 0 380000 -385.37399 -385.37399 -3.4284759 -5.3099238 -5.9588589 0.98335511 -385.37399 0 380100 -385.374 -385.374 0.22060408 0.4972085 0.65160421 -0.48700047 -385.374 0 380200 -385.374 -385.374 -0.0021150005 -0.0054514341 0.011516367 -0.012409934 -385.374 0 380265 -385.374 -385.374 0.015037928 0.014582404 0.013796158 0.016735222 -385.374 0 Loop time of 0.40508 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.335104928 -385.373996136 -385.373996136 Force two-norm initial, final = 3.68019 3.22866e-05 Force max component initial, final = 3.39505 2.06713e-05 Final line search alpha, max atom move = 1 2.06713e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36155 | 0.36155 | 0.36155 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 3.27 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.12 Other | | 0.02973 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380265 -384.76401 -384.76401 1943.5754 6142.2833 -53.653192 -257.90406 -384.76401 0 380300 -384.80991 -384.80991 139.18691 164.24334 76.20195 177.11546 -384.80991 0 380400 -384.81404 -384.81404 10.732432 -4.4396021 25.526384 11.110515 -384.81404 0 380500 -384.81464 -384.81464 -4.8299313 -5.2828483 -3.9324459 -5.2744997 -384.81464 0 380600 -385.21013 -385.21013 107.25372 -21.150653 127.11067 215.80113 -385.21013 0 380700 -385.52779 -385.52779 1224.1859 2657.5662 516.06878 498.92262 -385.52779 0 380800 -385.84561 -385.84561 224.60704 375.92904 -94.902723 392.7948 -385.84561 0 380900 -385.84975 -385.84975 -0.38781552 -0.1765427 -1.4352627 0.44835883 -385.84975 0 381000 -385.84975 -385.84975 -9.333456e-05 -0.0005788744 -0.00015893789 0.00045780861 -385.84975 0 381100 -385.84975 -385.84975 -2.8204711e-08 -2.0723747e-08 -2.6048654e-08 -3.7841731e-08 -385.84975 0 381138 -385.84975 -385.84975 -1.2953891e-08 -1.9592633e-08 -1.4880386e-08 -4.388655e-09 -385.84975 0 Loop time of 0.825961 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.764005435 -385.849753598 -385.849753598 Force two-norm initial, final = 7.57133 3.35614e-11 Force max component initial, final = 7.55691 2.31094e-11 Final line search alpha, max atom move = 1 2.31094e-11 Iterations, force evaluations = 873 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73308 | 0.73308 | 0.73308 | 0.0 | 88.76 Neigh | 0.016504 | 0.016504 | 0.016504 | 0.0 | 2.00 Comm | 0.016781 | 0.016781 | 0.016781 | 0.0 | 2.03 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.11 Other | | 0.05853 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15976 ave 15976 max 15976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15976 Ave neighs/atom = 137.724 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381138 -384.99251 -384.99251 1992.1258 5075.3157 -153.02481 1054.0866 -384.99251 0 381200 -385.51206 -385.51206 3.0449554 4.073694 2.5809055 2.4802667 -385.51206 0 381300 -385.51209 -385.51209 0.81611648 0.60818552 1.0843401 0.75582383 -385.51209 0 381400 -385.51209 -385.51209 0.018139189 0.029755717 0.006110633 0.018551218 -385.51209 0 381414 -385.51209 -385.51209 0.025233746 0.06449951 -0.021991088 0.033192814 -385.51209 0 Loop time of 0.259032 on 1 procs for 276 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.992509862 -385.512085517 -385.512085517 Force two-norm initial, final = 6.5362 9.18493e-05 Force max component initial, final = 6.0911 7.72709e-05 Final line search alpha, max atom move = 1 7.72709e-05 Iterations, force evaluations = 276 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23535 | 0.23535 | 0.23535 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049312 | 0.0049312 | 0.0049312 | 0.0 | 1.90 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.12 Other | | 0.0184 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381414 -383.09929 -383.09929 4696.4193 7135.6809 -803.46514 7757.0422 -383.09929 0 381500 -383.88087 -383.88087 -18.255231 -1.4115344 -296.70177 243.34761 -383.88087 0 381600 -383.89237 -383.89237 33.861201 -17.675799 96.967082 22.292321 -383.89237 0 381700 -383.89315 -383.89315 0.78530534 0.81819072 0.64066834 0.89705696 -383.89315 0 381800 -383.89315 -383.89315 0.0066972816 0.028875791 -0.062612688 0.053828741 -383.89315 0 381900 -383.89315 -383.89315 0.0015922614 0.0030561344 0.0020713745 -0.00035072467 -383.89315 0 381943 -383.89315 -383.89315 -6.3880662e-05 -0.00012326346 -2.3552167e-05 -4.4826355e-05 -383.89315 0 Loop time of 0.525837 on 1 procs for 529 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.099289864 -383.893154361 -383.893154361 Force two-norm initial, final = 12.9777 1.9612e-07 Force max component initial, final = 9.31183 1.49783e-07 Final line search alpha, max atom move = 1 1.49783e-07 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45719 | 0.45719 | 0.45719 | 0.0 | 86.95 Neigh | 0.020486 | 0.020486 | 0.020486 | 0.0 | 3.90 Comm | 0.010526 | 0.010526 | 0.010526 | 0.0 | 2.00 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.11 Other | | 0.03697 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381943 -381.31118 -381.31118 4133.3464 2721.9513 -1772.9507 11451.039 -381.31118 0 382000 -382.4308 -382.4308 411.31201 383.1628 351.13619 499.63703 -382.4308 0 382100 -382.73854 -382.73854 -181.27706 -293.37318 95.025273 -345.48326 -382.73854 0 382200 -382.75147 -382.75147 7.4407103 107.57109 -46.489382 -38.759576 -382.75147 0 382300 -382.75174 -382.75174 -1.3683051 -2.1224158 0.54197392 -2.5244735 -382.75174 0 382400 -382.75176 -382.75176 -0.077184377 -0.23822176 -0.76668838 0.77335701 -382.75176 0 382500 -382.75176 -382.75176 0.49178235 0.60183638 0.87452864 -0.0010179562 -382.75176 0 382600 -382.75176 -382.75176 -0.21540252 -0.08882135 -0.48200693 -0.07537928 -382.75176 0 382700 -382.75176 -382.75176 -0.00071202102 -0.0010329994 -0.0012869785 0.00018391484 -382.75176 0 382800 -382.75176 -382.75176 3.9401984e-08 5.2831333e-07 -1.7987955e-07 -2.3022783e-07 -382.75176 0 382863 -382.75176 -382.75176 -5.4931253e-08 2.2421146e-08 -5.2396958e-08 -1.3481795e-07 -382.75176 0 Loop time of 0.854017 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.311180914 -382.751761487 -382.751761487 Force two-norm initial, final = 14.7708 1.76934e-10 Force max component initial, final = 13.8463 1.61046e-10 Final line search alpha, max atom move = 1 1.61046e-10 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74781 | 0.74781 | 0.74781 | 0.0 | 87.56 Neigh | 0.026111 | 0.026111 | 0.026111 | 0.0 | 3.06 Comm | 0.017589 | 0.017589 | 0.017589 | 0.0 | 2.06 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.13 Other | | 0.06128 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15176 ave 15176 max 15176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15176 Ave neighs/atom = 130.828 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382863 -381.55338 -381.55338 3449.7551 1786.041 -527.28173 9090.5061 -381.55338 0 382900 -381.86292 -381.86292 -766.582 -390.32921 -946.71849 -962.6983 -381.86292 0 383000 -381.90798 -381.90798 12.272455 -12.323662 -10.903039 60.044066 -381.90798 0 383100 -381.91809 -381.91809 -284.10263 311.79739 -1029.2323 -134.87296 -381.91809 0 383200 -381.94534 -381.94534 -76.521182 16.508199 -188.68495 -57.386791 -381.94534 0 383300 -381.9467 -381.9467 -1.038997 20.209247 -22.8812 -0.44503804 -381.9467 0 383400 -381.9467 -381.9467 -0.8205536 -1.4839417 0.67845379 -1.6561729 -381.9467 0 383500 -381.9467 -381.9467 0.29020474 0.20799057 0.56608534 0.096538324 -381.9467 0 383600 -381.9467 -381.9467 -0.022826722 0.059143255 -0.17774018 0.05011676 -381.9467 0 383700 -381.9467 -381.9467 -0.0739118 -0.11122334 -0.048048846 -0.062463213 -381.9467 0 383800 -381.9467 -381.9467 -0.0042592093 0.075820859 0.019018264 -0.10761675 -381.9467 0 383900 -381.9467 -381.9467 0.022911926 0.014914004 0.027171221 0.026650554 -381.9467 0 384000 -381.9467 -381.9467 -2.2857827e-05 -2.4303709e-05 -2.3545391e-05 -2.0724381e-05 -381.9467 0 384100 -381.9467 -381.9467 -6.4365771e-08 -5.5625585e-08 -7.9943191e-08 -5.7528535e-08 -381.9467 0 384172 -381.9467 -381.9467 6.9084564e-09 7.2218436e-10 3.07228e-09 1.6930905e-08 -381.9467 0 Loop time of 1.23329 on 1 procs for 1309 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.553378063 -381.946704826 -381.946704826 Force two-norm initial, final = 11.6157 2.13757e-11 Force max component initial, final = 11.2205 2.08076e-11 Final line search alpha, max atom move = 1 2.08076e-11 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 88.09 Neigh | 0.029411 | 0.029411 | 0.029411 | 0.0 | 2.38 Comm | 0.02585 | 0.02585 | 0.02585 | 0.0 | 2.10 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.11 Other | | 0.08993 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384172 -381.32666 -381.32666 2418.6168 447.17321 -212.6856 7021.3629 -381.32666 0 384200 -381.48679 -381.48679 -263.67188 -103.9604 -121.10071 -565.95453 -381.48679 0 384300 -381.53668 -381.53668 -154.43925 -24.761149 -90.134632 -348.42196 -381.53668 0 384400 -381.53981 -381.53981 -26.055615 5.416984 -13.0317 -70.552127 -381.53981 0 384500 -381.54003 -381.54003 2.6232977 4.4895111 1.3539129 2.0264689 -381.54003 0 384600 -381.54005 -381.54005 1.0104497 2.8214215 -0.85660548 1.0665329 -381.54005 0 384700 -381.54005 -381.54005 0.89470544 1.0993186 1.688285 -0.10348729 -381.54005 0 384800 -381.54005 -381.54005 0.77476849 0.42192253 1.3811828 0.52120015 -381.54005 0 384900 -381.54005 -381.54005 0.0092053823 0.074361192 -0.14430259 0.097557544 -381.54005 0 385000 -381.54005 -381.54005 0.014986107 0.044960618 -0.037888877 0.03788658 -381.54005 0 385100 -381.54005 -381.54005 0.0055257209 0.0060205513 0.0037537607 0.0068028507 -381.54005 0 385200 -381.54005 -381.54005 0.0002870016 -0.00088275091 0.00096677097 0.00077698474 -381.54005 0 385300 -381.54005 -381.54005 7.9434383e-06 7.9873062e-06 8.3060003e-06 7.5370085e-06 -381.54005 0 385309 -381.54005 -381.54005 3.1197258e-07 -5.286204e-06 2.621151e-06 3.6009707e-06 -381.54005 0 Loop time of 1.06049 on 1 procs for 1137 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.326658807 -381.540046849 -381.540046849 Force two-norm initial, final = 8.87619 8.70439e-09 Force max component initial, final = 8.76367 6.65191e-09 Final line search alpha, max atom move = 1 6.65191e-09 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93219 | 0.93219 | 0.93219 | 0.0 | 87.90 Neigh | 0.023255 | 0.023255 | 0.023255 | 0.0 | 2.19 Comm | 0.024252 | 0.024252 | 0.024252 | 0.0 | 2.29 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.12 Other | | 0.07926 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2269 ave 2269 max 2269 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: 15032 ave 15032 max 15032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15032 Ave neighs/atom = 129.586 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385309 -381.24331 -381.24331 1616.6844 234.74835 -272.31581 4887.6206 -381.24331 0 385400 -381.38248 -381.38248 -156.08496 -86.671657 28.718527 -410.30175 -381.38248 0 385500 -381.39015 -381.39015 46.773885 -4.6345635 50.175482 94.780736 -381.39015 0 385600 -381.39025 -381.39025 1.0920161 1.2956475 0.98814552 0.99225515 -381.39025 0 385700 -381.39025 -381.39025 -0.033482395 0.029366151 0.12779531 -0.25760865 -381.39025 0 385800 -381.39025 -381.39025 8.7115089e-05 0.00083361394 -0.00075050707 0.00017823839 -381.39025 0 385900 -381.39025 -381.39025 -5.4858063e-08 2.9162851e-06 8.2634302e-06 -1.1344289e-05 -381.39025 0 386000 -381.39025 -381.39025 1.0619096e-08 1.2801924e-08 1.84823e-08 5.7306464e-10 -381.39025 0 386022 -381.39025 -381.39025 -9.1298016e-09 -6.8054496e-09 -8.325706e-09 -1.2258249e-08 -381.39025 0 Loop time of 0.689599 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.24330836 -381.390246995 -381.390246995 Force two-norm initial, final = 6.23729 2.21067e-11 Force max component initial, final = 6.14305 1.54107e-11 Final line search alpha, max atom move = 1 1.54107e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6039 | 0.6039 | 0.6039 | 0.0 | 87.57 Neigh | 0.017199 | 0.017199 | 0.017199 | 0.0 | 2.49 Comm | 0.014442 | 0.014442 | 0.014442 | 0.0 | 2.09 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.13 Other | | 0.05303 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386022 -381.5453 -381.5453 -210.81613 349.6313 261.74218 -1243.8219 -381.5453 0 386100 -381.55218 -381.55218 1.5863421 14.945548 9.0194488 -19.205971 -381.55218 0 386200 -381.55234 -381.55234 7.8553345 9.3909848 9.7827657 4.3922529 -381.55234 0 386300 -381.55236 -381.55236 0.027200619 0.075699424 -0.044624685 0.050527119 -381.55236 0 386400 -381.55236 -381.55236 0.0013257065 0.0033849128 0.00048421293 0.00010799383 -381.55236 0 386500 -381.55236 -381.55236 1.3019406e-08 1.1649812e-09 2.6002553e-08 1.1890685e-08 -381.55236 0 386600 -381.55236 -381.55236 -5.427437e-09 -1.4751393e-08 6.8637974e-10 -2.2172973e-09 -381.55236 0 386611 -381.55236 -381.55236 -2.6721359e-10 8.9657842e-10 -1.0311859e-09 -6.6703327e-10 -381.55236 0 Loop time of 0.532511 on 1 procs for 589 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.545298809 -381.552357276 -381.552357276 Force two-norm initial, final = 1.68534 3.32456e-12 Force max component initial, final = 1.57402 1.30354e-12 Final line search alpha, max atom move = 1 1.30354e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48045 | 0.48045 | 0.48045 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010809 | 0.010809 | 0.010809 | 0.0 | 2.03 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.12 Other | | 0.04052 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386611 -381.45123 -381.45123 1573.8779 1063.1124 266.1605 3392.361 -381.45123 0 386700 -381.50457 -381.50457 -5.7135345 -22.215419 -18.570535 23.645351 -381.50457 0 386800 -381.50491 -381.50491 4.9297899 7.8870859 1.3653099 5.536974 -381.50491 0 386900 -381.50491 -381.50491 0.1308843 -0.78344619 1.0222337 0.15386539 -381.50491 0 387000 -381.50491 -381.50491 -0.020946038 -0.021342755 -0.019495151 -0.022000207 -381.50491 0 387100 -381.50491 -381.50491 -0.00049311481 0.001681281 -0.0018481528 -0.0013124727 -381.50491 0 387171 -381.50491 -381.50491 0.0011082275 0.0015349699 0.0021849538 -0.00039524133 -381.50491 0 Loop time of 0.506466 on 1 procs for 560 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.451232263 -381.504908053 -381.504908053 Force two-norm initial, final = 4.57812 3.44259e-06 Force max component initial, final = 4.28894 2.77236e-06 Final line search alpha, max atom move = 1 2.77236e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45636 | 0.45636 | 0.45636 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010375 | 0.010375 | 0.010375 | 0.0 | 2.05 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.12 Other | | 0.039 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2250 ave 2250 max 2250 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387171 -381.35967 -381.35967 2195.5165 2703.1632 1068.45 2814.9361 -381.35967 0 387200 -381.40724 -381.40724 131.76224 -541.80259 542.0572 395.03211 -381.40724 0 387300 -381.41971 -381.41971 -15.607102 -7.8948711 28.6068 -67.533236 -381.41971 0 387400 -381.42002 -381.42002 -4.8091126 -5.5270054 6.7835392 -15.683872 -381.42002 0 387500 -381.42003 -381.42003 1.5594762 1.6719392 2.1427401 0.86374922 -381.42003 0 387600 -381.42003 -381.42003 0.0095923588 0.0055227103 0.0089656161 0.01428875 -381.42003 0 387700 -381.42003 -381.42003 2.3090175e-06 4.0831313e-06 2.4303038e-07 2.600891e-06 -381.42003 0 387800 -381.42003 -381.42003 6.5443987e-08 5.7144883e-08 5.6964047e-08 8.2223033e-08 -381.42003 0 387818 -381.42003 -381.42003 -3.202688e-09 -3.9793289e-08 -1.2587662e-08 4.2772887e-08 -381.42003 0 Loop time of 0.594366 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.359666314 -381.420029361 -381.420029361 Force two-norm initial, final = 5.17067 8.19018e-11 Force max component initial, final = 3.5717 5.43851e-11 Final line search alpha, max atom move = 1 5.43851e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53674 | 0.53674 | 0.53674 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011833 | 0.011833 | 0.011833 | 0.0 | 1.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.12 Other | | 0.0449 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387818 -381.09413 -381.09413 2270.3748 3051.9076 1585.628 2173.5889 -381.09413 0 387900 -381.1673 -381.1673 90.429313 78.620323 163.09102 29.576591 -381.1673 0 388000 -381.16893 -381.16893 0.28577916 4.7533797 3.1895372 -7.0855794 -381.16893 0 388100 -381.16898 -381.16898 -0.12449768 -0.30394672 -0.30412158 0.23457526 -381.16898 0 388200 -381.16898 -381.16898 -0.042247016 -0.12812729 -0.022110629 0.02349687 -381.16898 0 388296 -381.16898 -381.16898 4.0431967e-05 0.00011754873 -0.00028328648 0.00028703365 -381.16898 0 Loop time of 0.441587 on 1 procs for 478 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.09413053 -381.168979891 -381.168979891 Force two-norm initial, final = 5.24139 7.38532e-07 Force max component initial, final = 3.89047 3.66681e-07 Final line search alpha, max atom move = 1 3.66681e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39861 | 0.39861 | 0.39861 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086706 | 0.0086706 | 0.0086706 | 0.0 | 1.96 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.11 Other | | 0.03372 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388296 -380.57599 -380.57599 2089.4238 2659.213 1744.6455 1864.413 -380.57599 0 388300 -380.65442 -380.65442 -322.14396 1568.4438 -2989.7411 454.86539 -380.65442 0 388400 -380.71534 -380.71534 -43.747048 -85.018661 87.870651 -134.09313 -380.71534 0 388500 -380.717 -380.717 26.326702 8.5856877 39.88152 30.512899 -380.717 0 388600 -380.71711 -380.71711 -1.3207925 1.9110539 -2.2387883 -3.6346432 -380.71711 0 388700 -380.71711 -380.71711 -0.14715896 -0.023044575 -0.10174534 -0.31668696 -380.71711 0 388800 -380.71711 -380.71711 -0.030396019 0.085031664 -0.18900434 0.012784625 -380.71711 0 388900 -380.71711 -380.71711 -0.013888213 -0.012702714 -0.020527775 -0.0084341494 -380.71711 0 389000 -380.71711 -380.71711 0.00042394741 -0.0082057977 0.024679555 -0.015201915 -380.71711 0 389100 -380.71711 -380.71711 -1.0933255e-08 1.5123967e-06 1.1177092e-07 -1.6569674e-06 -380.71711 0 389200 -380.71711 -380.71711 1.8442013e-09 5.3176574e-09 3.4412763e-09 -3.2263298e-09 -380.71711 0 389248 -380.71711 -380.71711 1.4845194e-09 6.0375682e-09 -3.5033975e-09 1.9193877e-09 -380.71711 0 Loop time of 0.886904 on 1 procs for 952 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.575988531 -380.717107492 -380.717107492 Force two-norm initial, final = 4.88426 9.58606e-12 Force max component initial, final = 3.4039 7.7522e-12 Final line search alpha, max atom move = 1 7.7522e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79903 | 0.79903 | 0.79903 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 1.96 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.12 Other | | 0.0693 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389248 -380.03383 -380.03383 2230.9881 2528.6076 1766.9226 2397.434 -380.03383 0 389300 -380.20526 -380.20526 141.83952 6.4740262 165.22365 253.8209 -380.20526 0 389400 -380.2158 -380.2158 14.527033 16.473801 12.355481 14.751816 -380.2158 0 389500 -380.216 -380.216 -0.13214255 1.2425639 -0.59757473 -1.0414168 -380.216 0 389600 -380.216 -380.216 -0.020301633 0.033306679 -0.048334499 -0.045877079 -380.216 0 389700 -380.216 -380.216 -9.8096737e-05 -0.00021923341 -0.00050797694 0.00043292014 -380.216 0 389800 -380.216 -380.216 -1.0055511e-05 -9.2749627e-06 -9.5947592e-06 -1.129681e-05 -380.216 0 389900 -380.216 -380.216 -2.9991404e-08 -3.3053385e-08 5.1444877e-09 -6.2065316e-08 -380.216 0 389990 -380.216 -380.216 5.0010445e-09 7.8197038e-09 5.011224e-09 2.1722056e-09 -380.216 0 Loop time of 0.676516 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.033832402 -380.216001807 -380.216001807 Force two-norm initial, final = 5.30264 1.27339e-11 Force max component initial, final = 3.25036 1.00869e-11 Final line search alpha, max atom move = 1 1.00869e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60992 | 0.60992 | 0.60992 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 2.05 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.12 Other | | 0.05182 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389990 -379.56763 -379.56763 1942.6817 1866.5942 1464.8435 2496.6074 -379.56763 0 390000 -379.72462 -379.72462 397.63469 1631.7759 -1076.1917 637.31991 -379.72462 0 390100 -379.74815 -379.74815 -0.30828126 -12.745721 31.343785 -19.522908 -379.74815 0 390200 -379.74898 -379.74898 0.69348027 -8.4501108 1.3574113 9.1731404 -379.74898 0 390300 -379.74906 -379.74906 0.55107754 0.22817841 1.1557283 0.26932589 -379.74906 0 390400 -379.74906 -379.74906 -0.52205511 -0.34084925 -1.2863989 0.061082876 -379.74906 0 390500 -379.74906 -379.74906 1.0575915e-05 -0.004230315 -0.0058923612 0.010154404 -379.74906 0 390600 -379.74906 -379.74906 -2.7523009e-05 -2.3421712e-05 -3.5065314e-05 -2.4082001e-05 -379.74906 0 390667 -379.74906 -379.74906 2.4358274e-06 2.0510907e-06 1.8706853e-06 3.3857063e-06 -379.74906 0 Loop time of 0.611318 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.567631264 -379.749062383 -379.749062383 Force two-norm initial, final = 4.84216 6.20986e-09 Force max component initial, final = 3.22324 4.37574e-09 Final line search alpha, max atom move = 1 4.37574e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55032 | 0.55032 | 0.55032 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 2.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.04762 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390667 -379.27717 -379.27717 1196.2912 581.24452 1207.003 1800.6261 -379.27717 0 390700 -379.44289 -379.44289 356.07766 32.549703 573.47011 462.21316 -379.44289 0 390800 -379.50246 -379.50246 13.239399 78.657336 34.763631 -73.70277 -379.50246 0 390900 -379.50434 -379.50434 8.3691246 2.9268629 11.482761 10.69775 -379.50434 0 391000 -379.50438 -379.50438 -0.07933289 -0.27485728 -0.029889141 0.066747758 -379.50438 0 391100 -379.50438 -379.50438 0.00026036212 0.00036552071 0.00017541795 0.00024014769 -379.50438 0 391200 -379.50438 -379.50438 4.0641044e-06 2.3804016e-06 5.1401464e-06 4.6717653e-06 -379.50438 0 391268 -379.50438 -379.50438 -2.4669678e-08 -3.2816796e-08 -1.7790957e-07 1.3671733e-07 -379.50438 0 Loop time of 0.548796 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.277174496 -379.504379771 -379.504379771 Force two-norm initial, final = 3.48459 2.94649e-10 Force max component initial, final = 2.33038 2.2997e-10 Final line search alpha, max atom move = 1 2.2997e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49422 | 0.49422 | 0.49422 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011146 | 0.011146 | 0.011146 | 0.0 | 2.03 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.04264 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391268 -379.31699 -379.31699 185.1786 -314.43088 681.89755 188.06912 -379.31699 0 391300 -379.49602 -379.49602 -132.28889 -273.69238 -58.225523 -64.94877 -379.49602 0 391400 -379.5215 -379.5215 -31.588588 11.088791 -4.0394218 -101.81513 -379.5215 0 391500 -379.52201 -379.52201 0.0073742487 0.15506801 0.84070578 -0.97365105 -379.52201 0 391600 -379.52201 -379.52201 0.021101471 0.12059943 0.073410847 -0.13070586 -379.52201 0 391700 -379.52201 -379.52201 -0.0037036767 -0.0027342843 -0.0058337054 -0.0025430405 -379.52201 0 391720 -379.52201 -379.52201 -0.0012650966 -0.00018994687 -0.00090496485 -0.0027003782 -379.52201 0 Loop time of 0.396515 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.316990994 -379.522014402 -379.522014402 Force two-norm initial, final = 2.10616 3.71858e-06 Force max component initial, final = 0.881067 3.48798e-06 Final line search alpha, max atom move = 1 3.48798e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35771 | 0.35771 | 0.35771 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078518 | 0.0078518 | 0.0078518 | 0.0 | 1.98 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.13 Other | | 0.03036 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391720 -379.57002 -379.57002 -532.39493 -878.46414 80.168283 -798.88893 -379.57002 0 391800 -379.71817 -379.71817 -29.486032 16.189169 -57.869658 -46.777607 -379.71817 0 391900 -379.71908 -379.71908 15.164268 5.1198735 22.358901 18.014028 -379.71908 0 392000 -379.7191 -379.7191 -0.36765311 -0.7297609 -0.18446564 -0.18873278 -379.7191 0 392100 -379.7191 -379.7191 0.0024031716 0.010709507 -0.012496782 0.0089967901 -379.7191 0 392130 -379.7191 -379.7191 8.6919813e-05 8.5876172e-05 9.6084775e-05 7.8798492e-05 -379.7191 0 Loop time of 0.36283 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.570016808 -379.719100707 -379.719100707 Force two-norm initial, final = 2.27937 2.89431e-07 Force max component initial, final = 1.13254 1.23724e-07 Final line search alpha, max atom move = 1 1.23724e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3271 | 0.3271 | 0.3271 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074532 | 0.0074532 | 0.0074532 | 0.0 | 2.05 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.12 Other | | 0.02779 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392130 -379.89672 -379.89672 -1531.4505 -2219.9345 -222.77754 -2151.6394 -379.89672 0 392200 -380.06705 -380.06705 75.415116 16.928205 115.40911 93.90803 -380.06705 0 392300 -380.06727 -380.06727 -3.6957231 -2.2307012 -7.3451937 -1.5112744 -380.06727 0 392400 -380.0673 -380.0673 2.1190302 2.6603914 3.5450435 0.15165579 -380.0673 0 392500 -380.0673 -380.0673 -0.016569476 -0.013572489 -0.014651984 -0.021483954 -380.0673 0 392600 -380.0673 -380.0673 -5.642311e-06 -2.3072344e-06 -8.2581547e-06 -6.3615441e-06 -380.0673 0 392700 -380.0673 -380.0673 3.343801e-09 2.3524997e-10 1.9525228e-09 7.8436302e-09 -380.0673 0 392786 -380.0673 -380.0673 2.8522163e-09 7.9594135e-09 8.0976863e-11 5.1625864e-10 -380.0673 0 Loop time of 0.629413 on 1 procs for 656 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.896722661 -380.067302762 -380.067302762 Force two-norm initial, final = 4.27245 1.05661e-11 Force max component initial, final = 2.85648 1.02077e-11 Final line search alpha, max atom move = 1 1.02077e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57093 | 0.57093 | 0.57093 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 1.88 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.04579 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392786 -380.41091 -380.41091 -1888.5207 -2582.6137 -442.63902 -2640.3093 -380.41091 0 392800 -380.58428 -380.58428 210.1789 236.59989 263.31638 130.62043 -380.58428 0 392900 -380.62751 -380.62751 170.36233 141.55506 -9.0086029 378.54052 -380.62751 0 393000 -380.62862 -380.62862 23.98955 47.043366 14.65424 10.271046 -380.62862 0 393100 -380.62864 -380.62864 -0.17172182 -1.4246313 -0.64147063 1.5509364 -380.62864 0 393200 -380.62864 -380.62864 0.0086130958 0.01053403 0.0064732541 0.0088320035 -380.62864 0 393300 -380.62864 -380.62864 9.1009588e-08 1.8987093e-06 -1.3365043e-06 -2.8917625e-07 -380.62864 0 393400 -380.62864 -380.62864 1.0480107e-07 9.4089664e-08 1.562091e-07 6.4104433e-08 -380.62864 0 393426 -380.62864 -380.62864 -2.8862719e-09 -2.6930328e-09 -5.3284458e-09 -6.3733714e-10 -380.62864 0 Loop time of 0.581206 on 1 procs for 640 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410912562 -380.628639416 -380.628639416 Force two-norm initial, final = 4.96309 8.19561e-12 Force max component initial, final = 3.3824 6.78479e-12 Final line search alpha, max atom move = 1 6.78479e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52384 | 0.52384 | 0.52384 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 1.99 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.12 Other | | 0.04498 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393426 -381.08421 -381.08421 -1968.6504 -2293.7115 -667.57712 -2944.6624 -381.08421 0 393500 -381.31021 -381.31021 88.687996 -69.849891 259.59949 76.314393 -381.31021 0 393600 -381.31929 -381.31929 43.521639 -114.58936 90.828947 154.32533 -381.31929 0 393700 -381.32031 -381.32031 6.5998949 13.131533 11.464141 -4.7959888 -381.32031 0 393800 -381.32032 -381.32032 -1.2381619 -4.8164387 1.090464 0.011488926 -381.32032 0 393900 -381.32032 -381.32032 -0.14264927 -0.12465914 -0.23847762 -0.064811069 -381.32032 0 394000 -381.32032 -381.32032 -0.019853637 -0.024921346 0.0076720507 -0.042311617 -381.32032 0 394100 -381.32032 -381.32032 -0.002198588 0.0015466569 -0.0055718531 -0.0025705676 -381.32032 0 394200 -381.32032 -381.32032 5.8878421e-06 5.947873e-06 7.3781627e-06 4.3374906e-06 -381.32032 0 394300 -381.32032 -381.32032 -2.8587494e-11 1.8829971e-09 1.3780197e-09 -3.3467792e-09 -381.32032 0 394386 -381.32032 -381.32032 2.6180507e-09 4.1952238e-10 -7.8012012e-10 8.2147499e-09 -381.32032 0 Loop time of 0.911735 on 1 procs for 960 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.084206774 -381.320316723 -381.320316723 Force two-norm initial, final = 4.98602 1.07975e-11 Force max component initial, final = 3.74968 1.0462e-11 Final line search alpha, max atom move = 1 1.0462e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79996 | 0.79996 | 0.79996 | 0.0 | 87.74 Neigh | 0.022799 | 0.022799 | 0.022799 | 0.0 | 2.50 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 2.16 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.11 Other | | 0.06812 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394386 -381.81889 -381.81889 -2041.2886 -2385.6287 -797.81706 -2940.42 -381.81889 0 394400 -381.97823 -381.97823 1283.6021 1966.0764 1203.9672 680.76274 -381.97823 0 394500 -382.02549 -382.02549 63.927686 13.213824 63.56656 115.00267 -382.02549 0 394600 -382.02606 -382.02606 20.518163 17.429765 24.499491 19.625234 -382.02606 0 394700 -382.02611 -382.02611 -1.9398186 -1.2593502 -1.4530432 -3.1070623 -382.02611 0 394800 -382.02611 -382.02611 -0.0041315827 -0.0072722698 -0.005007645 -0.00011483325 -382.02611 0 394900 -382.02611 -382.02611 -5.8151088e-06 -7.2190511e-06 4.0666593e-07 -1.0632941e-05 -382.02611 0 395000 -382.02611 -382.02611 -2.1402237e-09 -9.316724e-09 8.2302378e-09 -5.3341849e-09 -382.02611 0 395052 -382.02611 -382.02611 -1.7925837e-09 -1.5601008e-09 1.344544e-09 -5.1621942e-09 -382.02611 0 Loop time of 0.602125 on 1 procs for 666 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.818894826 -382.026108522 -382.026108522 Force two-norm initial, final = 4.98773 7.28729e-12 Force max component initial, final = 3.71607 6.52129e-12 Final line search alpha, max atom move = 1 6.52129e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5427 | 0.5427 | 0.5427 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 1.97 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.12 Other | | 0.04673 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395052 -382.39421 -382.39421 -1814.7483 -1853.8773 -719.59328 -2870.7743 -382.39421 0 395100 -383.72405 -383.72405 1127.8789 2628.7894 -591.80475 1346.6521 -383.72405 0 395200 -385.13695 -385.13695 -83.894487 -102.51713 -89.059641 -60.106688 -385.13695 0 395300 -385.14021 -385.14021 2.9607178 15.778163 -9.3529144 2.4569048 -385.14021 0 395400 -385.14037 -385.14037 -0.18246112 -0.058739246 -0.44256815 -0.04607596 -385.14037 0 395500 -385.14037 -385.14037 -0.028572406 -0.027759238 -0.019435804 -0.038522176 -385.14037 0 395600 -385.14037 -385.14037 -0.010772864 -0.010417537 -0.007519854 -0.014381201 -385.14037 0 395700 -385.14037 -385.14037 -0.0040558233 -0.00082528893 -0.0069272303 -0.0044149506 -385.14037 0 395800 -385.14037 -385.14037 -0.00027841663 -0.00027790091 -0.00028696933 -0.00027037965 -385.14037 0 395900 -385.14037 -385.14037 -2.0145663e-09 -3.437307e-09 -3.1370737e-09 5.306818e-10 -385.14037 0 395926 -385.14037 -385.14037 8.3995532e-09 8.4461198e-09 1.0554013e-08 6.1985263e-09 -385.14037 0 Loop time of 0.823706 on 1 procs for 874 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.39420678 -385.140370795 -385.140370795 Force two-norm initial, final = 4.44558 1.92169e-11 Force max component initial, final = 3.60988 1.29149e-11 Final line search alpha, max atom move = 1 1.29149e-11 Iterations, force evaluations = 874 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72948 | 0.72948 | 0.72948 | 0.0 | 88.56 Neigh | 0.017044 | 0.017044 | 0.017044 | 0.0 | 2.07 Comm | 0.016497 | 0.016497 | 0.016497 | 0.0 | 2.00 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.11 Other | | 0.05959 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15236 ave 15236 max 15236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15236 Ave neighs/atom = 131.345 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395926 -385.54203 -385.54203 -2075.565 -3062.4203 -959.91865 -2204.356 -385.54203 0 396000 -385.6386 -385.6386 -132.9865 -101.16154 -292.69646 -5.1015 -385.6386 0 396100 -385.63878 -385.63878 0.39265684 0.47143658 0.3624908 0.34404315 -385.63878 0 396200 -385.63878 -385.63878 0.0075299355 0.010900654 -0.00097570266 0.012664855 -385.63878 0 396300 -385.63878 -385.63878 -6.3820635e-07 1.7627301e-05 -9.22819e-05 7.2739979e-05 -385.63878 0 396400 -385.63878 -385.63878 -5.9244854e-10 -4.982986e-10 1.3283252e-09 -2.6073722e-09 -385.63878 0 396436 -385.63878 -385.63878 3.3205055e-09 6.042722e-09 2.7485602e-09 1.1702343e-09 -385.63878 0 Loop time of 0.458011 on 1 procs for 510 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.542030196 -385.638783154 -385.638783154 Force two-norm initial, final = 4.85491 8.43073e-12 Force max component initial, final = 3.75759 7.40048e-12 Final line search alpha, max atom move = 1 7.40048e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.414 | 0.414 | 0.414 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089731 | 0.0089731 | 0.0089731 | 0.0 | 1.96 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.11 Other | | 0.03443 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396436 -385.89011 -385.89011 -2006.8347 -2638.6096 -988.18878 -2393.7058 -385.89011 0 396500 -385.96972 -385.96972 2.909684 -33.881642 -96.412488 139.02318 -385.96972 0 396600 -385.96985 -385.96985 0.89700111 -1.2052669 1.0551378 2.8411324 -385.96985 0 396700 -385.96985 -385.96985 -0.12321101 -0.035230204 -0.21273904 -0.12166378 -385.96985 0 396800 -385.96985 -385.96985 0.0075759883 0.019269834 -0.0008337874 0.0042919182 -385.96985 0 396900 -385.96985 -385.96985 -3.7657261e-07 -1.3557952e-06 3.6317578e-06 -3.4056804e-06 -385.96985 0 396904 -385.96985 -385.96985 1.2410012e-06 1.3647246e-06 1.0489089e-06 1.3093702e-06 -385.96985 0 Loop time of 0.439815 on 1 procs for 468 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.890111178 -385.969849411 -385.969849411 Force two-norm initial, final = 4.6031 3.12255e-09 Force max component initial, final = 3.22575 1.66601e-09 Final line search alpha, max atom move = 1 1.66601e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39898 | 0.39898 | 0.39898 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083504 | 0.0083504 | 0.0083504 | 0.0 | 1.90 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.12 Other | | 0.03189 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396904 -386.17011 -386.17011 -1880.5564 -2478.6508 -944.94681 -2218.0716 -386.17011 0 397000 -386.27092 -386.27092 -15.40322 -16.659211 -17.746707 -11.803741 -386.27092 0 397100 -386.27148 -386.27148 4.5444714 5.2309513 3.9918749 4.4105879 -386.27148 0 397200 -386.27149 -386.27149 -0.25015284 -0.2349521 -0.391191 -0.12431543 -386.27149 0 397300 -386.27149 -386.27149 -0.065257149 -0.079421666 -0.0044587479 -0.11189103 -386.27149 0 397400 -386.27149 -386.27149 -7.7322322e-05 -0.00012563032 -0.00029657059 0.00019023394 -386.27149 0 397462 -386.27149 -386.27149 -1.6301918e-05 -1.044574e-05 -3.1847048e-05 -6.6129658e-06 -386.27149 0 Loop time of 0.535267 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.170109712 -386.271485233 -386.271485233 Force two-norm initial, final = 4.3219 4.15315e-08 Force max component initial, final = 3.02087 3.86299e-08 Final line search alpha, max atom move = 1 3.86299e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47735 | 0.47735 | 0.47735 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 3.55 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.11 Other | | 0.03824 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15328 ave 15328 max 15328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15328 Ave neighs/atom = 132.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397462 -386.5009 -386.5009 -1830.4236 -1379.3532 -1355.355 -2756.5627 -386.5009 0 397500 -386.68299 -386.68299 -149.35044 -546.35432 -82.702108 181.0051 -386.68299 0 397600 -386.71425 -386.71425 10.603939 -11.762157 15.104881 28.469093 -386.71425 0 397700 -386.71462 -386.71462 7.0164564 7.9493141 1.3772142 11.722841 -386.71462 0 397800 -386.71463 -386.71463 -0.11335801 -0.026265984 -0.14500088 -0.16880716 -386.71463 0 397846 -386.71463 -386.71463 -0.018382737 -0.032442742 -0.0085438934 -0.014161574 -386.71463 0 Loop time of 0.386873 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.500897488 -386.714627499 -386.714627499 Force two-norm initial, final = 4.2231 4.43533e-05 Force max component initial, final = 3.34734 3.91227e-05 Final line search alpha, max atom move = 1 3.91227e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33278 | 0.33278 | 0.33278 | 0.0 | 86.02 Neigh | 0.016912 | 0.016912 | 0.016912 | 0.0 | 4.37 Comm | 0.0098712 | 0.0098712 | 0.0098712 | 0.0 | 2.55 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.12 Other | | 0.02679 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397846 -387.1374 -387.1374 -2436.7675 -2075.1552 -1770.0038 -3465.1433 -387.1374 0 397900 -387.47401 -387.47401 -40.549872 -478.0808 366.80686 -10.375681 -387.47401 0 398000 -387.4973 -387.4973 -32.051906 -6.2864146 -77.530303 -12.339001 -387.4973 0 398100 -387.49758 -387.49758 -0.071931158 0.77219486 0.13327546 -1.1212638 -387.49758 0 398200 -387.49758 -387.49758 0.11220042 0.11593874 0.10039444 0.12026808 -387.49758 0 398300 -387.49758 -387.49758 -5.9315757e-06 -3.7985209e-05 2.319474e-05 -3.0042585e-06 -387.49758 0 398400 -387.49758 -387.49758 -1.2984577e-09 1.1827337e-09 -2.9455449e-09 -2.1325619e-09 -387.49758 0 398401 -387.49758 -387.49758 4.0604715e-09 5.9411754e-09 2.9194468e-09 3.3207923e-09 -387.49758 0 Loop time of 0.535836 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.137398142 -387.497581003 -387.497581003 Force two-norm initial, final = 5.47775 9.43098e-12 Force max component initial, final = 4.17972 7.1012e-12 Final line search alpha, max atom move = 1 7.1012e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4789 | 0.4789 | 0.4789 | 0.0 | 89.37 Neigh | 0.0089941 | 0.0089941 | 0.0089941 | 0.0 | 1.68 Comm | 0.010304 | 0.010304 | 0.010304 | 0.0 | 1.92 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.12 Other | | 0.03691 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15768 ave 15768 max 15768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15768 Ave neighs/atom = 135.931 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398401 -388.02468 -388.02468 -1454.8276 171.28819 -1470.2773 -3065.4937 -388.02468 0 398500 -388.52187 -388.52187 207.00664 48.917138 49.875083 522.22771 -388.52187 0 398600 -388.52648 -388.52648 0.007215085 0.022668201 -0.032307267 0.031284321 -388.52648 0 398700 -388.52648 -388.52648 -3.4634003e-07 -1.3383755e-05 -1.9353614e-05 3.1698349e-05 -388.52648 0 398800 -388.52648 -388.52648 -1.261065e-09 -9.3851811e-09 -6.3299294e-09 1.1931915e-08 -388.52648 0 398835 -388.52648 -388.52648 2.9470806e-09 1.504578e-09 3.4044025e-09 3.9322612e-09 -388.52648 0 Loop time of 0.419905 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.024684038 -388.526477397 -388.526477397 Force two-norm initial, final = 4.32185 7.63738e-12 Force max component initial, final = 3.66852 4.71793e-12 Final line search alpha, max atom move = 1 4.71793e-12 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37349 | 0.37349 | 0.37349 | 0.0 | 88.95 Neigh | 0.0059366 | 0.0059366 | 0.0059366 | 0.0 | 1.41 Comm | 0.0083585 | 0.0083585 | 0.0083585 | 0.0 | 1.99 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.11 Other | | 0.03156 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 14 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398835 -388.52922 -388.52922 81.24193 377.13074 -166.65695 33.252003 -388.52922 0 398900 -388.65263 -388.65263 -10.013906 -11.574684 -6.084927 -12.382106 -388.65263 0 399000 -388.65264 -388.65264 -0.54910733 -0.62014933 -0.67528773 -0.35188493 -388.65264 0 399100 -388.65264 -388.65264 -0.021567557 -0.071992634 0.05750054 -0.050210577 -388.65264 0 399200 -388.65264 -388.65264 0.011021616 0.073388077 0.049810739 -0.090133967 -388.65264 0 399300 -388.65264 -388.65264 8.829123e-08 -4.2537125e-08 6.238813e-08 2.4502268e-07 -388.65264 0 399335 -388.65264 -388.65264 -3.2259605e-07 -4.6221462e-07 -4.04076e-07 -1.0149753e-07 -388.65264 0 Loop time of 0.468497 on 1 procs for 500 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.529223072 -388.652637994 -388.652637994 Force two-norm initial, final = 1.26848 7.51883e-10 Force max component initial, final = 0.448656 5.49714e-10 Final line search alpha, max atom move = 1 5.49714e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42614 | 0.42614 | 0.42614 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088472 | 0.0088472 | 0.0088472 | 0.0 | 1.89 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.11 Other | | 0.03289 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399335 -387.25089 -387.25089 2855.4432 2499.7929 3002.3341 3064.2027 -387.25089 0 399400 -387.50331 -387.50331 -11.737424 -12.860011 -12.305412 -10.046848 -387.50331 0 399500 -387.50344 -387.50344 -0.1498414 -1.960959 -1.4233053 2.93474 -387.50344 0 399600 -387.50344 -387.50344 -0.25121557 -0.10520187 0.065878974 -0.71432382 -387.50344 0 399700 -387.50344 -387.50344 0.028119834 0.00020761695 0.03912849 0.045023395 -387.50344 0 399800 -387.50344 -387.50344 0.077152334 0.10209828 0.048393684 0.080965034 -387.50344 0 399900 -387.50344 -387.50344 0.0089498181 0.0028748333 0.00075968031 0.023214941 -387.50344 0 399999 -387.50344 -387.50344 -0.0029442319 -0.0033893468 -0.0075246967 0.0020813476 -387.50344 0 Loop time of 0.6441 on 1 procs for 664 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.250894673 -387.503435879 -387.503435879 Force two-norm initial, final = 6.11136 1.52506e-05 Force max component initial, final = 3.64468 8.97006e-06 Final line search alpha, max atom move = 1 8.97006e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58174 | 0.58174 | 0.58174 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01657 | 0.01657 | 0.01657 | 0.0 | 2.57 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.13 Other | | 0.04484 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399999 -385.21498 -385.21498 6750.5664 7081.0809 5730.9839 7439.6345 -385.21498 0 400000 -385.24716 -385.24716 -600.97487 -853.20643 -823.93688 -125.7813 -385.24716 0 400100 -385.82291 -385.82291 -5.7362996 -4.8538284 -18.851558 6.496488 -385.82291 0 400200 -385.82301 -385.82301 -2.0250592 -2.7399371 -1.8303767 -1.5048638 -385.82301 0 400300 -385.82301 -385.82301 0.23011151 0.30491114 0.34660287 0.03882051 -385.82301 0 400400 -385.82301 -385.82301 0.0014654789 0.0017242342 0.0013057455 0.0013664571 -385.82301 0 400500 -385.82301 -385.82301 -6.4412806e-08 1.5062295e-07 -5.9772132e-07 2.5385996e-07 -385.82301 0 400524 -385.82301 -385.82301 -1.8405068e-07 -4.2880791e-07 1.4469602e-07 -2.6804015e-07 -385.82301 0 Loop time of 0.495814 on 1 procs for 525 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.214982667 -385.823011715 -385.823011715 Force two-norm initial, final = 14.2524 6.40541e-10 Force max component initial, final = 8.87642 5.16189e-10 Final line search alpha, max atom move = 1 5.16189e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44715 | 0.44715 | 0.44715 | 0.0 | 90.18 Neigh | 0.0028207 | 0.0028207 | 0.0028207 | 0.0 | 0.57 Comm | 0.0098488 | 0.0098488 | 0.0098488 | 0.0 | 1.99 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.12 Other | | 0.03529 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400524 -383.63448 -383.63448 7126.3446 5581.8911 5719.6479 10077.495 -383.63448 0 400600 -384.4617 -384.4617 -537.19766 -663.16475 -953.85128 5.4230408 -384.4617 0 400700 -384.47731 -384.47731 -42.066811 -105.73596 0.85357243 -21.318051 -384.47731 0 400800 -384.47742 -384.47742 -1.2008454 -1.8421787 -0.84484125 -0.91551619 -384.47742 0 400900 -384.47742 -384.47742 7.8833306e-05 0.0019985941 0.00054134951 -0.0023034437 -384.47742 0 401000 -384.47742 -384.47742 -2.862041e-07 -4.4187986e-07 -3.0084732e-07 -1.1588512e-07 -384.47742 0 401052 -384.47742 -384.47742 -3.3986236e-08 -9.5800536e-09 -5.3773756e-08 -3.8604899e-08 -384.47742 0 Loop time of 0.524924 on 1 procs for 528 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.634482214 -384.477419698 -384.477419698 Force two-norm initial, final = 15.7281 8.13344e-11 Force max component initial, final = 12.1264 6.55935e-11 Final line search alpha, max atom move = 1 6.55935e-11 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46719 | 0.46719 | 0.46719 | 0.0 | 89.00 Neigh | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.08 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 4.04 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.11 Other | | 0.03543 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401052 -383.07648 -383.07648 5291.478 3644.1702 3634.7316 8595.5322 -383.07648 0 401100 -383.51904 -383.51904 -162.53535 -172.5588 -154.9803 -160.06695 -383.51904 0 401200 -383.7051 -383.7051 794.83441 964.36824 939.15256 480.98244 -383.7051 0 401300 -383.71618 -383.71618 -1.0594318 -4.4965286 3.4282102 -2.1099769 -383.71618 0 401400 -383.71619 -383.71619 -1.8808551 -2.4222942 -0.75253024 -2.4677409 -383.71619 0 401500 -383.71619 -383.71619 0.061225754 0.041221082 0.082081118 0.060375063 -383.71619 0 401600 -383.71619 -383.71619 0.0049149767 -0.00041403908 -0.0088571184 0.024016088 -383.71619 0 401619 -383.71619 -383.71619 -0.0031472204 -0.0042812397 -0.0018599966 -0.003300425 -383.71619 0 Loop time of 0.641326 on 1 procs for 567 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.076479675 -383.716187611 -383.716187611 Force two-norm initial, final = 12.4006 7.44054e-06 Force max component initial, final = 10.462 5.28595e-06 Final line search alpha, max atom move = 1 5.28595e-06 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55754 | 0.55754 | 0.55754 | 0.0 | 86.94 Neigh | 0.02193 | 0.02193 | 0.02193 | 0.0 | 3.42 Comm | 0.011765 | 0.011765 | 0.011765 | 0.0 | 1.83 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.04932 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401619 -383.04358 -383.04358 3602.3219 2406.4363 2089.2078 6311.3216 -383.04358 0 401700 -383.27347 -383.27347 185.16179 146.9287 65.391131 343.16555 -383.27347 0 401800 -383.27715 -383.27715 12.679788 38.604121 -25.704666 25.139907 -383.27715 0 401900 -383.27727 -383.27727 0.98480639 1.2960013 0.19845414 1.4599638 -383.27727 0 402000 -383.27727 -383.27727 -0.00045671939 -0.065640169 0.055552007 0.0087180033 -383.27727 0 402020 -383.27727 -383.27727 0.0037391518 0.011463981 -0.010482391 0.010235866 -383.27727 0 Loop time of 0.381513 on 1 procs for 401 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.043578366 -383.27726721 -383.27726721 Force two-norm initial, final = 8.86485 2.31671e-05 Force max component initial, final = 7.79165 1.42399e-05 Final line search alpha, max atom move = 1 1.42399e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.326 | 0.326 | 0.326 | 0.0 | 85.45 Neigh | 0.019929 | 0.019929 | 0.019929 | 0.0 | 5.22 Comm | 0.0081751 | 0.0081751 | 0.0081751 | 0.0 | 2.14 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.11 Other | | 0.02691 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402020 -382.74916 -382.74916 3145.3824 2242.0768 1891.2985 5302.772 -382.74916 0 402100 -382.93939 -382.93939 -71.420149 -123.45565 -36.757219 -54.047576 -382.93939 0 402200 -382.95221 -382.95221 94.331144 11.749307 332.62503 -61.380905 -382.95221 0 402300 -382.9541 -382.9541 43.999808 19.785207 61.208703 51.005514 -382.9541 0 402400 -382.95469 -382.95469 -11.558205 -0.70488991 -21.699065 -12.270661 -382.95469 0 402500 -382.9547 -382.9547 -1.0991056 -0.087676397 -1.2823076 -1.9273328 -382.9547 0 402600 -382.9547 -382.9547 -0.095151943 -0.085904624 -0.073420742 -0.12613046 -382.9547 0 402700 -382.9547 -382.9547 -0.10859664 -0.26975006 0.00059672854 -0.0566366 -382.9547 0 402800 -382.9547 -382.9547 4.5341647e-05 0.00012072028 -0.00019826833 0.00021357299 -382.9547 0 402900 -382.9547 -382.9547 5.9224043e-08 1.3784406e-06 -1.267673e-06 6.690457e-08 -382.9547 0 403000 -382.9547 -382.9547 -1.1186633e-09 -1.4947322e-10 -3.0949218e-09 -1.1159485e-10 -382.9547 0 403067 -382.9547 -382.9547 3.6662337e-11 2.7156224e-09 -8.4195672e-09 5.8139318e-09 -382.9547 0 Loop time of 1.03363 on 1 procs for 1047 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.74916165 -382.954700087 -382.954700087 Force two-norm initial, final = 7.61627 1.34307e-11 Force max component initial, final = 6.58908 1.05447e-11 Final line search alpha, max atom move = 1 1.05447e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91948 | 0.91948 | 0.91948 | 0.0 | 88.96 Neigh | 0.015678 | 0.015678 | 0.015678 | 0.0 | 1.52 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 1.96 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.11 Other | | 0.07688 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2257 ave 2257 max 2257 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403067 -382.43631 -382.43631 2701.0134 2747.502 1037.9603 4317.5779 -382.43631 0 403100 -382.56355 -382.56355 -95.442885 -211.22417 -14.770661 -60.333823 -382.56355 0 403200 -382.58037 -382.58037 73.945644 75.257691 -102.02503 248.60427 -382.58037 0 403300 -382.58087 -382.58087 -1.9568761 -2.5663626 -1.9665039 -1.3377618 -382.58087 0 403400 -382.58088 -382.58088 0.27270826 0.34926501 0.30594934 0.16291043 -382.58088 0 403500 -382.58088 -382.58088 -0.030708289 -0.035555322 0.016095112 -0.072664658 -382.58088 0 403600 -382.58088 -382.58088 -0.00013874586 0.00043168907 -0.00055289076 -0.00029503589 -382.58088 0 403700 -382.58088 -382.58088 7.8046413e-05 -0.0013880167 -0.00022146601 0.0018436219 -382.58088 0 403797 -382.58088 -382.58088 1.5706269e-07 3.3863385e-07 3.7158326e-08 9.5395882e-08 -382.58088 0 Loop time of 0.688138 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.436313616 -382.580876389 -382.580876389 Force two-norm initial, final = 6.59397 1.96707e-08 Force max component initial, final = 5.40365 7.07343e-09 Final line search alpha, max atom move = 1 7.07343e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62049 | 0.62049 | 0.62049 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01454 | 0.01454 | 0.01454 | 0.0 | 2.11 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.12 Other | | 0.05212 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14964 ave 14964 max 14964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14964 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403797 -381.81467 -381.81467 2121.7692 2885.3021 490.19893 2989.8066 -381.81467 0 403800 -381.82469 -381.82469 1468.7752 1492.4327 1385.3965 1528.4964 -381.82469 0 403900 -381.98886 -381.98886 -15.379729 -19.436967 -32.318208 5.6159882 -381.98886 0 404000 -381.99112 -381.99112 19.550145 11.192434 20.94918 26.508822 -381.99112 0 404100 -381.99117 -381.99117 -1.3576209 -0.87392258 -1.7775061 -1.421434 -381.99117 0 404200 -381.99117 -381.99117 0.00030156108 0.010272962 -0.00041011933 -0.0089581594 -381.99117 0 404300 -381.99117 -381.99117 1.6166269e-06 -2.7874458e-06 2.3111712e-06 5.3261554e-06 -381.99117 0 404331 -381.99117 -381.99117 -4.4165434e-07 1.2030281e-06 7.6562161e-07 -3.2936128e-06 -381.99117 0 Loop time of 0.544369 on 1 procs for 534 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.814670084 -381.991172367 -381.991172367 Force two-norm initial, final = 5.38687 4.7694e-09 Force max component initial, final = 3.76199 4.1469e-09 Final line search alpha, max atom move = 1 4.1469e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49611 | 0.49611 | 0.49611 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099418 | 0.0099418 | 0.0099418 | 0.0 | 1.83 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.03756 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14920 ave 14920 max 14920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14920 Ave neighs/atom = 128.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404331 -381.05203 -381.05203 2624.403 3472.3812 774.69786 3626.1298 -381.05203 0 404400 -381.27992 -381.27992 -69.63422 -127.19369 104.55975 -186.26872 -381.27992 0 404500 -381.29017 -381.29017 -11.455446 19.994444 -14.525129 -39.835652 -381.29017 0 404600 -381.29023 -381.29023 -8.8746938 -4.8924177 -12.434135 -9.2975291 -381.29023 0 404700 -381.29023 -381.29023 0.0026317764 0.11067486 -0.01706667 -0.085712857 -381.29023 0 404800 -381.29023 -381.29023 3.4320502e-05 3.7684042e-05 3.4960597e-05 3.0316867e-05 -381.29023 0 404900 -381.29023 -381.29023 1.3991995e-08 5.2635311e-10 9.4720631e-09 3.1977567e-08 -381.29023 0 404938 -381.29023 -381.29023 7.6783121e-10 2.7907371e-11 2.2494695e-09 2.6116757e-11 -381.29023 0 Loop time of 0.600977 on 1 procs for 607 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.052029092 -381.290233194 -381.290233194 Force two-norm initial, final = 6.67172 3.69836e-12 Force max component initial, final = 4.58532 2.85775e-12 Final line search alpha, max atom move = 1 2.85775e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54584 | 0.54584 | 0.54584 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 1.91 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.11 Other | | 0.04286 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404938 -380.31487 -380.31487 2435.4801 2933.3524 565.12406 3807.9639 -380.31487 0 405000 -380.56765 -380.56765 184.63816 209.14331 239.46616 105.30501 -380.56765 0 405100 -380.57762 -380.57762 -12.860908 -19.599397 -14.218153 -4.7651751 -380.57762 0 405200 -380.57786 -380.57786 3.6795492 5.8893216 2.9549231 2.1944029 -380.57786 0 405300 -380.57786 -380.57786 -0.0017773288 -0.0025835839 0.0046918352 -0.0074402376 -380.57786 0 405400 -380.57786 -380.57786 -6.786625e-07 1.4210857e-06 -6.9310968e-06 3.4740236e-06 -380.57786 0 405500 -380.57786 -380.57786 5.5001042e-09 -1.7296525e-08 1.2136846e-08 2.1659992e-08 -380.57786 0 405600 -380.57786 -380.57786 -7.9772015e-11 -3.5969084e-10 -4.9752889e-10 6.1790369e-10 -380.57786 0 405611 -380.57786 -380.57786 2.1013225e-09 4.8134715e-09 -6.8389588e-10 2.174392e-09 -380.57786 0 Loop time of 0.617432 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.314870438 -380.577858468 -380.577858468 Force two-norm initial, final = 6.55542 7.09896e-12 Force max component initial, final = 4.84011 6.14738e-12 Final line search alpha, max atom move = 1 6.14738e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55603 | 0.55603 | 0.55603 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012531 | 0.012531 | 0.012531 | 0.0 | 2.03 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.14 Other | | 0.04788 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405611 -379.79649 -379.79649 2572.5623 2857.6663 563.2118 4296.8087 -379.79649 0 405700 -380.06923 -380.06923 -32.086806 76.75923 -112.03187 -60.987783 -380.06923 0 405800 -380.07298 -380.07298 -1.1193811 136.81646 -40.42558 -99.749023 -380.07298 0 405900 -380.07336 -380.07336 -2.9123073 -10.429036 3.9302797 -2.2381659 -380.07336 0 406000 -380.07336 -380.07336 -0.1401523 -0.6602084 -0.075619617 0.31537113 -380.07336 0 406100 -380.07336 -380.07336 -0.00056523529 -0.00068085337 -0.00081147632 -0.00020337617 -380.07336 0 406200 -380.07336 -380.07336 -6.8493535e-07 1.6133931e-07 7.3158692e-07 -2.9477323e-06 -380.07336 0 406235 -380.07336 -380.07336 9.006774e-08 6.8054513e-08 2.9880454e-07 -9.6655834e-08 -380.07336 0 Loop time of 0.559905 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.796494824 -380.073360744 -380.073360744 Force two-norm initial, final = 7.07321 9.58052e-10 Force max component initial, final = 5.49069 3.8411e-10 Final line search alpha, max atom move = 1 3.8411e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50397 | 0.50397 | 0.50397 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011536 | 0.011536 | 0.011536 | 0.0 | 2.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.12 Other | | 0.0436 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406235 -379.62279 -379.62279 987.43357 654.06948 -52.520655 2360.7519 -379.62279 0 406300 -379.7891 -379.7891 -28.858516 163.01241 -155.44147 -94.146483 -379.7891 0 406400 -379.79365 -379.79365 0.90682528 28.93569 -47.093 20.877786 -379.79365 0 406500 -379.79377 -379.79377 0.042586104 0.14371118 0.3761729 -0.39212577 -379.79377 0 406552 -379.79377 -379.79377 -0.0055442332 0.0048412303 -0.0060857518 -0.015388178 -379.79377 0 Loop time of 0.292896 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.622792961 -379.793772133 -379.793772133 Force two-norm initial, final = 3.75589 2.38455e-05 Force max component initial, final = 3.03549 1.97845e-05 Final line search alpha, max atom move = 1 1.97845e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26389 | 0.26389 | 0.26389 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059323 | 0.0059323 | 0.0059323 | 0.0 | 2.03 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.13 Other | | 0.02263 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406552 -379.52155 -379.52155 362.63137 -76.561092 -384.73632 1549.1915 -379.52155 0 406600 -379.68939 -379.68939 -145.97746 -270.2932 -143.77262 -23.866574 -379.68939 0 406700 -379.70738 -379.70738 12.646705 91.979811 -80.640207 26.600512 -379.70738 0 406800 -379.70774 -379.70774 -1.0908279 -5.7026811 0.030445085 2.3997524 -379.70774 0 406900 -379.70774 -379.70774 -0.63216452 0.66210259 -1.8949593 -0.66363682 -379.70774 0 407000 -379.70774 -379.70774 0.0003006993 7.0291141e-05 0.00040269048 0.00042911628 -379.70774 0 407100 -379.70774 -379.70774 -1.4979563e-06 -1.6752369e-05 2.2373167e-05 -1.0114666e-05 -379.70774 0 407200 -379.70774 -379.70774 4.1839763e-08 2.2504838e-08 5.4144823e-08 4.8869627e-08 -379.70774 0 407213 -379.70774 -379.70774 -3.2196171e-08 -2.6612891e-08 -2.6623796e-08 -4.3351825e-08 -379.70774 0 Loop time of 0.602412 on 1 procs for 661 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.521551606 -379.70774157 -379.70774157 Force two-norm initial, final = 2.84269 7.42066e-11 Force max component initial, final = 1.99704 5.58441e-11 Final line search alpha, max atom move = 1 5.58441e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54318 | 0.54318 | 0.54318 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012396 | 0.012396 | 0.012396 | 0.0 | 2.06 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.12 Other | | 0.04597 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407213 -379.66862 -379.66862 -699.19863 -980.98764 -849.52226 -267.08598 -379.66862 0 407300 -379.81285 -379.81285 4.5817777 73.979825 -81.559841 21.325349 -379.81285 0 407400 -379.81342 -379.81342 -13.542471 1.8593073 -24.57862 -17.908099 -379.81342 0 407500 -379.81344 -379.81344 0.53635529 0.52554334 0.49549593 0.58802661 -379.81344 0 407600 -379.81344 -379.81344 -6.2894656e-06 9.444428e-05 -5.9610896e-05 -5.370178e-05 -379.81344 0 407660 -379.81344 -379.81344 -6.873553e-09 -1.3687872e-09 -4.0802482e-08 2.155061e-08 -379.81344 0 Loop time of 0.410326 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.668619054 -379.813444499 -379.813444499 Force two-norm initial, final = 2.39114 5.61461e-10 Force max component initial, final = 1.26711 1.55308e-10 Final line search alpha, max atom move = 1 1.55308e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37 | 0.37 | 0.37 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083418 | 0.0083418 | 0.0083418 | 0.0 | 2.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.12 Other | | 0.03139 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407660 -379.91493 -379.91493 -1267.0409 -2059.5136 -1016.2653 -725.34384 -379.91493 0 407700 -380.08043 -380.08043 3.2882854 -15.187089 56.634935 -31.58299 -380.08043 0 407800 -380.08228 -380.08228 10.482953 3.467813 7.3965683 20.584477 -380.08228 0 407900 -380.0823 -380.0823 0.041657 0.15494973 -0.099655653 0.069676927 -380.0823 0 408000 -380.0823 -380.0823 0.014662822 0.0065735514 0.0240759 0.013339015 -380.0823 0 408100 -380.0823 -380.0823 2.0902526e-08 9.8580879e-08 -5.7135526e-08 2.1262224e-08 -380.0823 0 408200 -380.0823 -380.0823 -3.4816942e-10 1.5614392e-09 -8.1376445e-09 5.5316971e-09 -380.0823 0 408202 -380.0823 -380.0823 -4.1207112e-09 -8.7221735e-09 1.3331853e-09 -4.9731455e-09 -380.0823 0 Loop time of 0.510584 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.914925704 -380.082303732 -380.082303732 Force two-norm initial, final = 3.46548 1.46121e-11 Force max component initial, final = 2.65705 1.12412e-11 Final line search alpha, max atom move = 1 1.12412e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45991 | 0.45991 | 0.45991 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010915 | 0.010915 | 0.010915 | 0.0 | 2.14 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.12 Other | | 0.03903 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408202 -380.31304 -380.31304 -1397.8522 -1707.8542 -1186.4366 -1299.2658 -380.31304 0 408300 -380.48966 -380.48966 69.849218 289.65672 -56.523918 -23.585146 -380.48966 0 408400 -380.49201 -380.49201 3.3744765 7.6320982 -0.83779316 3.3291245 -380.49201 0 408500 -380.49204 -380.49204 0.36459917 0.363811 0.50012531 0.2298612 -380.49204 0 408600 -380.49204 -380.49204 0.0036279355 0.029804942 -0.082040343 0.063119207 -380.49204 0 408700 -380.49204 -380.49204 -5.3144586e-05 -0.00016408301 3.1263359e-05 -2.6614107e-05 -380.49204 0 408706 -380.49204 -380.49204 -3.9397015e-06 -5.3997723e-06 1.0714095e-05 -1.7133427e-05 -380.49204 0 Loop time of 0.455238 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.313043608 -380.492038214 -380.492038214 Force two-norm initial, final = 3.40044 3.00437e-08 Force max component initial, final = 2.19839 2.20489e-08 Final line search alpha, max atom move = 1 2.20489e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40973 | 0.40973 | 0.40973 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092885 | 0.0092885 | 0.0092885 | 0.0 | 2.04 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.13 Other | | 0.03553 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408706 -380.78275 -380.78275 -1717.2531 -2203.747 -1605.0402 -1342.9722 -380.78275 0 408800 -380.97787 -380.97787 -100.46913 -113.17884 -143.41694 -44.811593 -380.97787 0 408900 -380.99051 -380.99051 -110.43425 -23.303004 -43.582585 -264.41717 -380.99051 0 409000 -380.99124 -380.99124 -1.2199904 -7.6583053 -3.2477651 7.2460993 -380.99124 0 409100 -380.99124 -380.99124 0.010727667 0.015193521 0.016708121 0.00028135903 -380.99124 0 409144 -380.99124 -380.99124 0.00075198192 -0.00010240041 0.0010500213 0.0013083249 -380.99124 0 Loop time of 0.417928 on 1 procs for 438 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.782748276 -380.991238406 -380.991238406 Force two-norm initial, final = 4.06234 2.19424e-06 Force max component initial, final = 2.82415 1.67674e-06 Final line search alpha, max atom move = 1 1.67674e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36468 | 0.36468 | 0.36468 | 0.0 | 87.26 Neigh | 0.012547 | 0.012547 | 0.012547 | 0.0 | 3.00 Comm | 0.0093613 | 0.0093613 | 0.0093613 | 0.0 | 2.24 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.11 Other | | 0.03077 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409144 -381.35148 -381.35148 -2430.3916 -3261.08 -1937.7258 -2092.3691 -381.35148 0 409200 -381.54964 -381.54964 -36.048754 4.668682 -26.842114 -85.972829 -381.54964 0 409300 -384.26432 -384.26432 -188.80401 408.92212 -338.38295 -636.9512 -384.26432 0 409400 -384.49584 -384.49584 -12.945801 -7.3901137 -18.666898 -12.780392 -384.49584 0 409500 -384.49703 -384.49703 3.7023802 -16.556825 10.670974 16.992992 -384.49703 0 409600 -384.49703 -384.49703 -0.61848176 -0.35597466 -1.022169 -0.47730165 -384.49703 0 409700 -384.49703 -384.49703 -0.24954178 -0.40705922 -0.14463676 -0.19692934 -384.49703 0 409800 -384.49703 -384.49703 -0.24227053 -0.17393282 -0.37282592 -0.18005284 -384.49703 0 409900 -384.49703 -384.49703 -0.021271551 0.044814694 -0.1302117 0.021582353 -384.49703 0 410000 -384.49703 -384.49703 -0.00057883672 -0.00094605529 0.00069605953 -0.0014865144 -384.49703 0 410097 -384.49703 -384.49703 0.00038600705 0.0004999984 0.00047207811 0.00018594464 -384.49703 0 Loop time of 0.922759 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.351478585 -384.497031374 -384.497031374 Force two-norm initial, final = 5.58176 1.1715e-06 Force max component initial, final = 4.15039 6.20164e-07 Final line search alpha, max atom move = 1 6.20164e-07 Iterations, force evaluations = 953 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8081 | 0.8081 | 0.8081 | 0.0 | 87.57 Neigh | 0.026836 | 0.026836 | 0.026836 | 0.0 | 2.91 Comm | 0.019604 | 0.019604 | 0.019604 | 0.0 | 2.12 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.11 Other | | 0.06699 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410097 -384.68226 -384.68226 -1436.2347 -2114.4916 -1356.5107 -837.70192 -384.68226 0 410100 -384.69562 -384.69562 2673.0611 4605.0997 1391.6337 2022.4499 -384.69562 0 410200 -384.77479 -384.77479 -12.9701 1.9221639 -17.643143 -23.189322 -384.77479 0 410300 -384.77491 -384.77491 -1.5061164 -1.1270715 2.2648153 -5.656093 -384.77491 0 410372 -384.77491 -384.77491 0.00061680614 -0.027624952 0.03068421 -0.0012088396 -384.77491 0 Loop time of 0.256832 on 1 procs for 275 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.682264395 -384.774913869 -384.774913869 Force two-norm initial, final = 3.38015 6.30343e-05 Force max component initial, final = 2.61657 3.79077e-05 Final line search alpha, max atom move = 1 3.79077e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23121 | 0.23121 | 0.23121 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064752 | 0.0064752 | 0.0064752 | 0.0 | 2.52 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.12 Other | | 0.01878 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410372 -384.8677 -384.8677 -1141.1112 -1513.3207 -783.11265 -1126.9003 -384.8677 0 410400 -384.92895 -384.92895 -126.53533 -136.54534 -219.73872 -23.321913 -384.92895 0 410500 -384.93755 -384.93755 15.46528 47.917031 -13.453207 11.932016 -384.93755 0 410600 -384.93757 -384.93757 0.56244991 0.84674644 -0.02213051 0.86273379 -384.93757 0 410700 -384.93757 -384.93757 -4.5371347e-06 -0.00032056668 0.00011584546 0.00019110981 -384.93757 0 410800 -384.93757 -384.93757 -4.3598868e-09 -6.5083559e-09 -5.5093844e-10 -6.020366e-09 -384.93757 0 410802 -384.93757 -384.93757 -8.8484615e-10 -1.523998e-10 -2.5619192e-09 5.9780515e-11 -384.93757 0 Loop time of 0.394265 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.867703276 -384.937573156 -384.937573156 Force two-norm initial, final = 2.62432 4.58449e-12 Force max component initial, final = 1.8687 3.15968e-12 Final line search alpha, max atom move = 1 3.15968e-12 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35549 | 0.35549 | 0.35549 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079424 | 0.0079424 | 0.0079424 | 0.0 | 2.01 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.13 Other | | 0.0302 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410802 -384.97334 -384.97334 -816.58553 -986.71621 -254.29772 -1208.7427 -384.97334 0 410900 -385.0196 -385.0196 -0.4673806 -30.587681 -7.2404941 36.426033 -385.0196 0 411000 -385.01975 -385.01975 1.5958748 2.628602 -1.5065482 3.6655707 -385.01975 0 411100 -385.01975 -385.01975 2.086651 0.81781326 1.2205598 4.22158 -385.01975 0 411200 -385.01975 -385.01975 -0.010445536 0.032376405 -0.63629755 0.57258453 -385.01975 0 411300 -385.01975 -385.01975 0.59367234 0.66697752 0.7003751 0.4136644 -385.01975 0 411400 -385.01975 -385.01975 0.33001707 0.289055 0.30521654 0.39577967 -385.01975 0 411500 -385.01975 -385.01975 0.012010752 0.043692114 -0.018472581 0.010812722 -385.01975 0 411600 -385.01975 -385.01975 -2.9144346e-05 1.2896834e-05 -5.008519e-05 -5.0244683e-05 -385.01975 0 411662 -385.01975 -385.01975 7.3469729e-06 2.4195594e-06 8.308543e-06 1.1312816e-05 -385.01975 0 Loop time of 0.805698 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.973343922 -385.019754294 -385.019754294 Force two-norm initial, final = 2.0514 1.76098e-08 Force max component initial, final = 1.49057 1.39393e-08 Final line search alpha, max atom move = 1 1.39393e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72295 | 0.72295 | 0.72295 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 2.00 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.13 Other | | 0.06541 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411662 -385.07162 -385.07162 -314.74395 -270.31503 -261.73225 -412.18458 -385.07162 0 411700 -385.11296 -385.11296 -46.340378 30.515221 -182.91065 13.374295 -385.11296 0 411800 -385.12329 -385.12329 14.889256 -14.26031 -80.013548 138.94163 -385.12329 0 411900 -385.12368 -385.12368 -1.4353207 -2.4389197 -0.537853 -1.3291894 -385.12368 0 412000 -385.12368 -385.12368 0.0096850263 0.0088813336 0.011313817 0.0088599283 -385.12368 0 412082 -385.12368 -385.12368 -1.1157451e-05 -1.1524414e-05 -1.2138152e-05 -9.8097869e-06 -385.12368 0 Loop time of 0.397637 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.071615474 -385.123684119 -385.123684119 Force two-norm initial, final = 0.931871 2.40467e-08 Force max component initial, final = 0.507927 1.49644e-08 Final line search alpha, max atom move = 1 1.49644e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35649 | 0.35649 | 0.35649 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076072 | 0.0076072 | 0.0076072 | 0.0 | 1.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0043845 | 0.0043845 | 0.0043845 | 0.0 | 1.10 Other | | 0.02908 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412082 -385.22621 -385.22621 -77.693563 220.75469 125.93178 -579.76717 -385.22621 0 412100 -385.26301 -385.26301 177.02887 103.60938 351.23619 76.241057 -385.26301 0 412200 -385.27045 -385.27045 -48.00703 -1.1435046 -39.17376 -103.70382 -385.27045 0 412300 -385.27064 -385.27064 -2.9193679 -3.9555009 3.899132 -8.7017349 -385.27064 0 412400 -385.27066 -385.27066 0.014549545 0.012564616 0.022459883 0.0086241361 -385.27066 0 412500 -385.27066 -385.27066 -5.2617614e-09 -5.9843779e-09 -4.8235609e-09 -4.9773455e-09 -385.27066 0 412551 -385.27066 -385.27066 3.3414643e-09 -9.2109642e-10 4.6483261e-09 6.2971631e-09 -385.27066 0 Loop time of 0.449841 on 1 procs for 469 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.226206219 -385.270657135 -385.270657135 Force two-norm initial, final = 0.985323 1.06874e-11 Force max component initial, final = 0.714547 7.76614e-12 Final line search alpha, max atom move = 1 7.76614e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40714 | 0.40714 | 0.40714 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084147 | 0.0084147 | 0.0084147 | 0.0 | 1.87 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.11 Other | | 0.03368 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412551 -385.34471 -385.34471 -273.59708 640.159 -127.52903 -1333.4212 -385.34471 0 412600 -385.40815 -385.40815 244.67341 -30.664549 131.66494 633.01984 -385.40815 0 412700 -385.41365 -385.41365 -3.1448152 2.1148632 12.352255 -23.901563 -385.41365 0 412800 -385.41367 -385.41367 -0.7761457 -1.9356933 0.55907691 -0.95182075 -385.41367 0 412900 -385.41367 -385.41367 -0.22337502 -1.0120776 0.52745348 -0.18550089 -385.41367 0 413000 -385.41367 -385.41367 -0.00013868369 -0.00010056974 -0.00010252701 -0.00021295433 -385.41367 0 413100 -385.41367 -385.41367 2.4204716e-08 2.9466889e-06 8.0867339e-07 -3.6827482e-06 -385.41367 0 413199 -385.41367 -385.41367 2.5209515e-09 4.8735113e-10 3.9518296e-09 3.1236738e-09 -385.41367 0 Loop time of 0.591326 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.344707212 -385.413666849 -385.413666849 Force two-norm initial, final = 1.90268 6.97292e-12 Force max component initial, final = 1.64257 4.85432e-12 Final line search alpha, max atom move = 1 4.85432e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53158 | 0.53158 | 0.53158 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 2.54 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.12 Other | | 0.04388 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413199 -385.23768 -385.23768 1103.4841 3729.6828 158.11619 -577.3467 -385.23768 0 413200 -385.24417 -385.24417 -1283.5804 -349.04716 -1582.1313 -1919.5626 -385.24417 0 413300 -385.56287 -385.56287 -243.13308 -283.58391 75.833142 -521.64847 -385.56287 0 413400 -385.81762 -385.81762 204.24104 -196.78783 15.329389 794.18156 -385.81762 0 413500 -385.81943 -385.81943 -1.8485312 -1.7413168 -1.9536629 -1.850614 -385.81943 0 413600 -385.81943 -385.81943 0.016276615 0.018322354 0.01474379 0.015763701 -385.81943 0 413604 -385.81943 -385.81943 -0.0067587696 0.0036914944 -0.029145511 0.0051777081 -385.81943 0 Loop time of 0.383644 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.237682957 -385.819433477 -385.819433477 Force two-norm initial, final = 4.66246 3.5974e-05 Force max component initial, final = 4.58238 3.50863e-05 Final line search alpha, max atom move = 1 3.50863e-05 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34343 | 0.34343 | 0.34343 | 0.0 | 89.52 Neigh | 0.005033 | 0.005033 | 0.005033 | 0.0 | 1.31 Comm | 0.00754 | 0.00754 | 0.00754 | 0.0 | 1.97 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.12 Other | | 0.0271 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413604 -385.66422 -385.66422 346.47835 2812.1811 -224.67637 -1548.0696 -385.66422 0 413700 -386.29385 -386.29385 -228.01495 -345.57829 -69.63136 -268.83521 -386.29385 0 413800 -386.29423 -386.29423 -0.57493129 -0.10399681 -1.5392317 -0.081565322 -386.29423 0 413900 -386.29423 -386.29423 -0.00010994308 -1.3645649e-05 -8.5569305e-05 -0.00023061429 -386.29423 0 414000 -386.29423 -386.29423 2.5775406e-07 2.7862431e-07 5.9723232e-07 -1.0259445e-07 -386.29423 0 414032 -386.29423 -386.29423 1.476822e-08 3.5759386e-08 1.7327607e-08 -8.7823348e-09 -386.29423 0 Loop time of 0.402172 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.664218158 -386.294232584 -386.294232584 Force two-norm initial, final = 4.23561 4.86873e-11 Force max component initial, final = 3.38624 4.26098e-11 Final line search alpha, max atom move = 1 4.26098e-11 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3616 | 0.3616 | 0.3616 | 0.0 | 89.91 Neigh | 0.0033309 | 0.0033309 | 0.0033309 | 0.0 | 0.83 Comm | 0.0078886 | 0.0078886 | 0.0078886 | 0.0 | 1.96 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.12 Other | | 0.0288 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15724 ave 15724 max 15724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15724 Ave neighs/atom = 135.552 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414032 -384.83017 -384.83017 3216.6989 5875.4644 -152.58501 3927.2174 -384.83017 0 414100 -385.3423 -385.3423 -69.113154 -281.43023 -54.733216 128.82398 -385.3423 0 414200 -385.34305 -385.34305 -2.8586267 0.057966292 -10.068339 1.4344927 -385.34305 0 414300 -385.34305 -385.34305 -0.51952577 -0.70308609 -0.36072052 -0.49477071 -385.34305 0 414400 -385.34305 -385.34305 -0.2962446 -0.035568782 -0.58175377 -0.27141124 -385.34305 0 414500 -385.34305 -385.34305 -0.00020865301 -0.00014218595 -0.00023951852 -0.00024425457 -385.34305 0 414600 -385.34305 -385.34305 -1.1057191e-09 -1.2844121e-08 -1.2140936e-09 1.0741058e-08 -385.34305 0 414700 -385.34305 -385.34305 -4.8211018e-10 -3.2981906e-10 6.2481211e-10 -1.7413236e-09 -385.34305 0 414701 -385.34305 -385.34305 1.9124754e-09 7.7888399e-10 3.4497155e-09 1.5088268e-09 -385.34305 0 Loop time of 0.627826 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.830172959 -385.34304778 -385.34304778 Force two-norm initial, final = 8.72137 4.96117e-12 Force max component initial, final = 7.03592 4.15041e-12 Final line search alpha, max atom move = 1 4.15041e-12 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56932 | 0.56932 | 0.56932 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 1.97 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.12 Other | | 0.04521 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15804 ave 15804 max 15804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15804 Ave neighs/atom = 136.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414701 -382.55595 -382.55595 5067.0202 6229.7671 -657.70826 9629.0018 -382.55595 0 414800 -383.60637 -383.60637 -14.003503 -16.643098 -27.120807 1.7533949 -383.60637 0 414900 -383.61092 -383.61092 6.6779961 4.6553947 -11.367722 26.746316 -383.61092 0 415000 -383.61123 -383.61123 1.0347641 -4.0817225 2.3894634 4.7965515 -383.61123 0 415100 -383.61123 -383.61123 0.00055409395 -0.0040117376 -0.0045832566 0.010257276 -383.61123 0 415173 -383.61123 -383.61123 -0.00088304213 -0.00073605042 -0.0022620487 0.00034897271 -383.61123 0 Loop time of 0.456742 on 1 procs for 472 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.555949761 -383.611229449 -383.611229449 Force two-norm initial, final = 14.1404 4.85733e-06 Force max component initial, final = 11.5687 2.74858e-06 Final line search alpha, max atom move = 1 2.74858e-06 Iterations, force evaluations = 472 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41288 | 0.41288 | 0.41288 | 0.0 | 90.40 Neigh | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Comm | 0.0086973 | 0.0086973 | 0.0086973 | 0.0 | 1.90 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.11 Other | | 0.03415 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415173 -384.03655 -384.03655 -867.13731 -1887.4934 470.88153 -1184.8 -384.03655 0 415200 -384.05854 -384.05854 -126.18734 -272.27261 57.265091 -163.5545 -384.05854 0 415300 -384.06344 -384.06344 -4.8786286 -10.883109 -16.720976 12.9682 -384.06344 0 415400 -384.06368 -384.06368 1.0513988 -1.368291 0.33393716 4.1885504 -384.06368 0 415500 -384.06368 -384.06368 -0.19317283 0.038810229 -0.12890081 -0.48942791 -384.06368 0 415600 -384.06368 -384.06368 -0.0069757903 -0.0046114842 -0.031650337 0.01533445 -384.06368 0 415700 -384.06368 -384.06368 -0.00025261024 -0.00016623847 -0.00072122722 0.00012963497 -384.06368 0 415800 -384.06368 -384.06368 -4.0316091e-05 -3.2254835e-05 -6.2455381e-05 -2.6238056e-05 -384.06368 0 415900 -384.06368 -384.06368 2.7558669e-05 2.4770431e-05 3.501407e-05 2.2891507e-05 -384.06368 0 415975 -384.06368 -384.06368 1.4349207e-08 2.1678193e-08 7.9828052e-09 1.3386622e-08 -384.06368 0 Loop time of 0.769745 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.036553965 -384.063682348 -384.063682348 Force two-norm initial, final = 2.79583 3.2698e-11 Force max component initial, final = 2.29043 2.62843e-11 Final line search alpha, max atom move = 1 2.62843e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69658 | 0.69658 | 0.69658 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 1.84 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.12 Other | | 0.05797 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415975 -381.76951 -381.76951 5141.3835 3501.502 633.55142 11289.097 -381.76951 0 416000 -382.59749 -382.59749 -198.16141 -985.47763 159.91907 231.07432 -382.59749 0 416100 -382.91611 -382.91611 -1038.9296 -1452.8769 -1799.343 135.43113 -382.91611 0 416200 -382.95073 -382.95073 94.057722 147.76154 140.26242 -5.8507878 -382.95073 0 416300 -382.95176 -382.95176 -0.47198306 -4.9565039 1.7361639 1.8043908 -382.95176 0 416400 -382.95176 -382.95176 -0.34659988 -1.058616 0.27458488 -0.25576851 -382.95176 0 416500 -382.95176 -382.95176 -0.0028720236 0.0011916948 -0.0088593782 -0.00094838736 -382.95176 0 416553 -382.95176 -382.95176 0.00010301457 5.4242154e-05 0.00023316446 2.1637083e-05 -382.95176 0 Loop time of 0.552488 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.769512396 -382.951758908 -382.951758908 Force two-norm initial, final = 14.6684 8.04439e-07 Force max component initial, final = 13.674 2.87658e-07 Final line search alpha, max atom move = 1 2.87658e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47889 | 0.47889 | 0.47889 | 0.0 | 86.68 Neigh | 0.022159 | 0.022159 | 0.022159 | 0.0 | 4.01 Comm | 0.011583 | 0.011583 | 0.011583 | 0.0 | 2.10 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.11 Other | | 0.03912 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416553 -381.87083 -381.87083 3672.8221 1707.9674 289.83443 9020.6644 -381.87083 0 416600 -382.17689 -382.17689 -129.69357 129.26401 -351.74932 -166.59539 -382.17689 0 416700 -382.22113 -382.22113 -18.494585 -302.15963 122.94449 123.73139 -382.22113 0 416800 -382.2304 -382.2304 35.833065 81.138783 19.652218 6.7081933 -382.2304 0 416900 -382.23086 -382.23086 0.56711757 4.6497252 3.6068019 -6.5551744 -382.23086 0 417000 -382.23092 -382.23092 0.15458832 0.60057023 -0.28611887 0.14931359 -382.23092 0 417100 -382.23092 -382.23092 -0.022580715 -0.029574804 0.0055838009 -0.043751141 -382.23092 0 417200 -382.23092 -382.23092 -0.0017402003 -0.0013535092 -0.00068719449 -0.0031798972 -382.23092 0 417205 -382.23092 -382.23092 -0.001169706 -0.00118261 0.00040331657 -0.0027298246 -382.23092 0 Loop time of 0.618328 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.87082988 -382.230919856 -382.230919856 Force two-norm initial, final = 11.4869 4.3763e-06 Force max component initial, final = 11.1268 3.35311e-06 Final line search alpha, max atom move = 1 3.35311e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55483 | 0.55483 | 0.55483 | 0.0 | 89.73 Neigh | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.20 Comm | 0.012253 | 0.012253 | 0.012253 | 0.0 | 1.98 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.12 Other | | 0.04918 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15020 ave 15020 max 15020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15020 Ave neighs/atom = 129.483 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417205 -381.69792 -381.69792 2820.6487 1123.8104 807.38032 6530.7554 -381.69792 0 417300 -381.878 -381.878 -27.255122 88.516766 -131.7286 -38.553536 -381.878 0 417400 -381.89128 -381.89128 -49.310939 -19.499731 -23.067574 -105.36551 -381.89128 0 417500 -381.89175 -381.89175 -2.9315969 -2.0964668 -6.0491285 -0.6491953 -381.89175 0 417600 -381.89176 -381.89176 -0.57753804 1.1716124 -1.1696729 -1.7345537 -381.89176 0 417700 -381.89176 -381.89176 -0.045358908 -0.034953914 0.024387672 -0.12551048 -381.89176 0 417800 -381.89176 -381.89176 -0.014088834 -0.011984361 -0.0083511885 -0.021930952 -381.89176 0 417900 -381.89176 -381.89176 -0.0016199514 -0.0011582156 0.0016370146 -0.0053386532 -381.89176 0 418000 -381.89176 -381.89176 1.6507356e-05 2.5846321e-06 2.2020861e-05 2.4916576e-05 -381.89176 0 418014 -381.89176 -381.89176 2.9265229e-07 -7.3555298e-07 5.4675923e-07 1.0667506e-06 -381.89176 0 Loop time of 0.788312 on 1 procs for 809 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.697924027 -381.89175866 -381.89175866 Force two-norm initial, final = 8.40807 2.27315e-09 Force max component initial, final = 8.1444 1.32968e-09 Final line search alpha, max atom move = 1 1.32968e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69783 | 0.69783 | 0.69783 | 0.0 | 88.52 Neigh | 0.0147 | 0.0147 | 0.0147 | 0.0 | 1.86 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 2.03 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.11 Other | | 0.05874 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14996 ave 14996 max 14996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14996 Ave neighs/atom = 129.276 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418014 -381.64516 -381.64516 2069.0612 1160.3601 646.25665 4400.5668 -381.64516 0 418100 -381.74026 -381.74026 32.032459 193.61478 -167.61232 70.094924 -381.74026 0 418200 -381.74623 -381.74623 47.50958 37.69519 76.552057 28.281491 -381.74623 0 418300 -381.74665 -381.74665 1.5599282 0.75564562 -0.61297376 4.5371128 -381.74665 0 418400 -381.74666 -381.74666 0.27062348 0.51993221 -0.96349437 1.2554326 -381.74666 0 418500 -381.74666 -381.74666 -7.8199655e-05 0.00011180139 1.5315136e-05 -0.00036171549 -381.74666 0 418600 -381.74666 -381.74666 5.2306727e-06 7.2951454e-06 3.4243129e-06 4.97256e-06 -381.74666 0 418697 -381.74666 -381.74666 -1.522052e-08 -1.6368808e-08 -1.8501076e-08 -1.0791677e-08 -381.74666 0 Loop time of 0.647954 on 1 procs for 683 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.645161929 -381.746657147 -381.746657147 Force two-norm initial, final = 5.84596 3.52149e-11 Force max component initial, final = 5.53257 2.33869e-11 Final line search alpha, max atom move = 1 2.33869e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58186 | 0.58186 | 0.58186 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012585 | 0.012585 | 0.012585 | 0.0 | 1.94 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.12 Other | | 0.05262 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418697 -381.57573 -381.57573 1910.2104 2044.6781 532.45156 3153.5014 -381.57573 0 418700 -381.58179 -381.58179 736.28747 830.7984 617.38548 760.67854 -381.58179 0 418800 -381.63326 -381.63326 49.369083 12.012183 75.654906 60.440159 -381.63326 0 418900 -381.63438 -381.63438 -18.468361 -9.5231081 -15.469128 -30.412848 -381.63438 0 419000 -381.6344 -381.6344 0.17806352 0.21612208 0.21696313 0.10110537 -381.6344 0 419100 -381.6344 -381.6344 0.0016068373 -0.010610322 0.0011357765 0.014295058 -381.6344 0 419200 -381.6344 -381.6344 1.0798387e-05 4.4032067e-05 -2.4344736e-05 1.2707831e-05 -381.6344 0 419300 -381.6344 -381.6344 -4.3865915e-08 -1.0997721e-07 -4.7686648e-08 2.6066115e-08 -381.6344 0 419332 -381.6344 -381.6344 -2.5220961e-09 -7.5666764e-09 -5.8580225e-09 5.8584105e-09 -381.6344 0 Loop time of 0.6218 on 1 procs for 635 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.575728824 -381.634402291 -381.634402291 Force two-norm initial, final = 4.85031 2.02322e-11 Force max component initial, final = 3.98692 9.59475e-12 Final line search alpha, max atom move = 1 9.59475e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56317 | 0.56317 | 0.56317 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013026 | 0.013026 | 0.013026 | 0.0 | 2.09 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.12 Other | | 0.04474 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2241 ave 2241 max 2241 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419332 -381.32782 -381.32782 2337.3978 2965.2757 1212.9594 2833.9583 -381.32782 0 419400 -381.40638 -381.40638 -50.51321 37.586268 -152.48929 -36.636603 -381.40638 0 419500 -381.40889 -381.40889 3.7404914 8.4214862 -2.0728242 4.8728121 -381.40889 0 419600 -381.40891 -381.40891 0.070484429 1.8252971 -1.1886806 -0.42516317 -381.40891 0 419700 -381.40891 -381.40891 0.002212788 0.0025002268 -0.0064358003 0.010573937 -381.40891 0 419800 -381.40891 -381.40891 0.00022888151 0.0019069951 -0.0022026887 0.00098233813 -381.40891 0 419863 -381.40891 -381.40891 -6.3335244e-06 3.6832824e-05 -9.9690644e-06 -4.5864332e-05 -381.40891 0 Loop time of 0.548407 on 1 procs for 531 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.327820207 -381.40891263 -381.40891263 Force two-norm initial, final = 5.47276 7.6398e-08 Force max component initial, final = 3.7655 5.83541e-08 Final line search alpha, max atom move = 1 5.83541e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50236 | 0.50236 | 0.50236 | 0.0 | 91.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095391 | 0.0095391 | 0.0095391 | 0.0 | 1.74 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.10 Other | | 0.03585 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419863 -380.88954 -380.88954 1882.5708 2714.3074 946.63802 1986.767 -380.88954 0 419900 -380.98837 -380.98837 -55.404476 -50.259357 -65.496568 -50.457503 -380.98837 0 420000 -380.99396 -380.99396 -20.424904 8.884437 -32.13364 -38.025508 -380.99396 0 420100 -380.99408 -380.99408 0.5360156 2.2188178 -0.02094825 -0.58982274 -380.99408 0 420200 -380.99408 -380.99408 0.043673947 0.019359469 0.060914579 0.050747794 -380.99408 0 420280 -380.99408 -380.99408 4.2604659e-05 -0.00077582101 0.00058769336 0.00031594163 -380.99408 0 Loop time of 0.480254 on 1 procs for 417 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.889544801 -380.994081526 -380.994081526 Force two-norm initial, final = 4.57467 1.48518e-06 Force max component initial, final = 3.46441 9.92619e-07 Final line search alpha, max atom move = 1 9.92619e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4228 | 0.4228 | 0.4228 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082045 | 0.0082045 | 0.0082045 | 0.0 | 1.71 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.09 Other | | 0.04874 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420280 -380.2526 -380.2526 2267.6539 3105.9235 1322.753 2374.2852 -380.2526 0 420300 -380.42801 -380.42801 -1392.0091 -998.26436 -1413.8862 -1763.8767 -380.42801 0 420400 -380.45199 -380.45199 -15.138712 -22.448235 -23.267548 0.29964548 -380.45199 0 420500 -380.45511 -380.45511 8.2129122 10.640439 12.948352 1.0499452 -380.45511 0 420600 -380.45512 -380.45512 -0.77284788 -1.0440318 -0.700157 -0.57435487 -380.45512 0 420700 -380.45512 -380.45512 -0.00014813603 -0.0002022685 -0.00012573048 -0.00011640913 -380.45512 0 420800 -380.45512 -380.45512 -1.2604594e-09 -8.523267e-09 4.2349263e-09 5.0696236e-10 -380.45512 0 420866 -380.45512 -380.45512 1.9387661e-09 -1.6470452e-09 2.5617294e-09 4.9016141e-09 -380.45512 0 Loop time of 0.672018 on 1 procs for 586 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.252601045 -380.455121247 -380.455121247 Force two-norm initial, final = 5.55052 9.97885e-12 Force max component initial, final = 3.97891 6.28991e-12 Final line search alpha, max atom move = 1 6.28991e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60412 | 0.60412 | 0.60412 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010589 | 0.010589 | 0.010589 | 0.0 | 1.58 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.05651 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420866 -379.7335 -379.7335 1796.62 1912.9206 1089.3206 2387.6187 -379.7335 0 420900 -379.91136 -379.91136 411.1509 138.59817 557.53555 537.31897 -379.91136 0 421000 -379.92763 -379.92763 16.580041 26.811438 -47.77842 70.707103 -379.92763 0 421100 -379.92852 -379.92852 0.27384029 -1.3064751 1.3455334 0.7824626 -379.92852 0 421200 -379.92852 -379.92852 0.1300966 0.15589111 0.1838918 0.050506877 -379.92852 0 421218 -379.92852 -379.92852 0.0051877485 0.0083777104 -0.0055551874 0.012740723 -379.92852 0 Loop time of 0.319896 on 1 procs for 352 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.733502634 -379.928524162 -379.928524162 Force two-norm initial, final = 4.60373 3.53419e-05 Force max component initial, final = 3.0719 1.64082e-05 Final line search alpha, max atom move = 1 1.64082e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28419 | 0.28419 | 0.28419 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064938 | 0.0064938 | 0.0064938 | 0.0 | 2.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.12 Other | | 0.02875 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421218 -379.33939 -379.33939 1907.1957 1927.9285 1108.8034 2684.8551 -379.33939 0 421300 -379.55113 -379.55113 131.46709 26.419183 43.810983 324.1711 -379.55113 0 421400 -379.55295 -379.55295 6.3915944 -5.1226745 -2.2465069 26.543965 -379.55295 0 421500 -379.55305 -379.55305 -0.5178272 -4.5725851 0.033332728 2.9857708 -379.55305 0 421600 -379.55306 -379.55306 0.035380703 0.062357917 0.036278003 0.0075061895 -379.55306 0 421700 -379.55306 -379.55306 0.00090668719 -0.0017031143 0.0012445581 0.0031786178 -379.55306 0 421748 -379.55306 -379.55306 0.00020031155 0.00035757462 0.00025231135 -8.9513107e-06 -379.55306 0 Loop time of 0.464906 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.339385998 -379.553056305 -379.553056305 Force two-norm initial, final = 4.98641 5.93018e-07 Force max component initial, final = 3.46258 4.61672e-07 Final line search alpha, max atom move = 1 4.61672e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41866 | 0.41866 | 0.41866 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010028 | 0.010028 | 0.010028 | 0.0 | 2.16 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.12 Other | | 0.03556 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421748 -379.19404 -379.19404 659.95965 81.390008 656.02218 1242.4668 -379.19404 0 421800 -379.37988 -379.37988 193.89813 491.45789 597.02378 -506.78728 -379.37988 0 421900 -379.3919 -379.3919 -129.6506 50.313705 -233.65158 -205.61393 -379.3919 0 422000 -379.39283 -379.39283 -26.444904 -27.929241 -29.045003 -22.360469 -379.39283 0 422100 -379.39285 -379.39285 -0.010874334 -0.50338163 0.22833549 0.24242314 -379.39285 0 422200 -379.39285 -379.39285 3.7547401e-05 0.00042234407 -0.00098873775 0.00067903589 -379.39285 0 422217 -379.39285 -379.39285 -5.271125e-05 -0.00019748584 -0.0026749803 0.0027143324 -379.39285 0 Loop time of 0.409548 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.194040394 -379.392850381 -379.392850381 Force two-norm initial, final = 2.68516 5.02331e-06 Force max component initial, final = 1.60576 3.50721e-06 Final line search alpha, max atom move = 1 3.50721e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36983 | 0.36983 | 0.36983 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081048 | 0.0081048 | 0.0081048 | 0.0 | 1.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.12 Other | | 0.03105 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422217 -379.30733 -379.30733 -292.30211 -706.99119 76.009249 -245.92439 -379.30733 0 422300 -379.48377 -379.48377 14.227011 42.887645 -73.208158 73.001545 -379.48377 0 422400 -379.4881 -379.4881 -3.8727169 -4.0465723 -3.6430257 -3.9285526 -379.4881 0 422500 -379.48814 -379.48814 1.7077153 8.0739261 -2.2892206 -0.66155972 -379.48814 0 422600 -379.48814 -379.48814 -0.0013574069 -0.0070811686 0.0017529415 0.0012560063 -379.48814 0 422684 -379.48814 -379.48814 -5.5740056e-05 0.00021349346 -1.5551401e-05 -0.00036516222 -379.48814 0 Loop time of 0.402092 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.30732746 -379.48814433 -379.48814433 Force two-norm initial, final = 2.08072 7.0745e-07 Force max component initial, final = 0.913211 4.71443e-07 Final line search alpha, max atom move = 1 4.71443e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3637 | 0.3637 | 0.3637 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079772 | 0.0079772 | 0.0079772 | 0.0 | 1.98 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.12 Other | | 0.02989 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422684 -379.5632 -379.5632 -685.40124 -1268.8279 7.6058561 -794.98173 -379.5632 0 422700 -379.71101 -379.71101 38.132951 87.167215 234.36637 -207.13473 -379.71101 0 422800 -379.72067 -379.72067 -4.0134863 -14.511336 1.2646982 1.2061788 -379.72067 0 422900 -379.72118 -379.72118 -0.3959163 -0.78090679 0.38397335 -0.79081546 -379.72118 0 423000 -379.72118 -379.72118 -0.44936212 -0.14177155 -1.3160018 0.10968701 -379.72118 0 423100 -379.72118 -379.72118 0.11963586 0.047819697 -0.042606384 0.35369427 -379.72118 0 423200 -379.72118 -379.72118 0.039997263 0.035338996 0.059814293 0.024838499 -379.72118 0 423300 -379.72118 -379.72118 0.0099324054 0.0087735474 0.016666012 0.0043576567 -379.72118 0 423400 -379.72118 -379.72118 0.0089348759 0.0067978324 0.03011774 -0.010110945 -379.72118 0 423500 -379.72118 -379.72118 3.5162353e-07 9.4445645e-06 -3.3284071e-07 -8.0568532e-06 -379.72118 0 423576 -379.72118 -379.72118 2.9753761e-08 4.8537365e-08 1.6717012e-08 2.4006907e-08 -379.72118 0 Loop time of 0.787543 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.563201589 -379.721182227 -379.721182227 Force two-norm initial, final = 2.53746 7.56427e-11 Force max component initial, final = 1.6363 6.24756e-11 Final line search alpha, max atom move = 1 6.24756e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71277 | 0.71277 | 0.71277 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 1.93 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.12 Other | | 0.05848 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423576 -379.96639 -379.96639 -1572.0543 -2333.5034 -338.53354 -2044.1259 -379.96639 0 423600 -380.1366 -380.1366 -44.084937 45.039152 -178.26741 0.97344872 -380.1366 0 423700 -380.14957 -380.14957 11.519755 7.0457695 -67.948724 95.46222 -380.14957 0 423800 -380.15001 -380.15001 25.072318 30.998143 24.070541 20.148269 -380.15001 0 423900 -380.15003 -380.15003 1.6606319 3.215753 -0.97786266 2.7440054 -380.15003 0 424000 -380.15003 -380.15003 0.02142717 0.03182024 0.080930178 -0.04846891 -380.15003 0 424100 -380.15003 -380.15003 1.219633e-06 4.8321593e-06 2.6178886e-06 -3.7911487e-06 -380.15003 0 424200 -380.15003 -380.15003 -3.1275835e-08 9.3225849e-08 -6.5544696e-08 -1.2150866e-07 -380.15003 0 424300 -380.15003 -380.15003 2.8118496e-09 3.5375944e-09 2.0562964e-09 2.8416579e-09 -380.15003 0 424345 -380.15003 -380.15003 -4.6553807e-10 1.1913931e-09 -6.6660687e-10 -1.9214004e-09 -380.15003 0 Loop time of 0.645056 on 1 procs for 769 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.966391732 -380.150026261 -380.150026261 Force two-norm initial, final = 4.28871 4.38076e-12 Force max component initial, final = 3.00216 2.46969e-12 Final line search alpha, max atom move = 1 2.46969e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58522 | 0.58522 | 0.58522 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012423 | 0.012423 | 0.012423 | 0.0 | 1.93 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.04648 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424345 -380.51592 -380.51592 -1865.5363 -2462.3775 -651.49772 -2482.7336 -380.51592 0 424400 -380.72219 -380.72219 464.8636 804.74616 36.170201 553.67443 -380.72219 0 424500 -380.73277 -380.73277 11.930322 -16.464569 73.861605 -21.606069 -380.73277 0 424600 -380.73302 -380.73302 1.970568 -2.5239418 8.4264409 0.0092049911 -380.73302 0 424700 -380.73302 -380.73302 0.017202456 0.044494663 -0.010754701 0.017867407 -380.73302 0 424800 -380.73302 -380.73302 0.00037093077 0.0047660812 -0.0062065634 0.0025532746 -380.73302 0 424900 -380.73302 -380.73302 -8.6790483e-07 1.545671e-05 -3.1612131e-06 -1.4899211e-05 -380.73302 0 425000 -380.73302 -380.73302 -3.0404299e-08 -1.4668983e-06 6.9267192e-07 6.8301353e-07 -380.73302 0 425061 -380.73302 -380.73302 -2.2063804e-09 -3.5970212e-09 -6.9264796e-10 -2.329472e-09 -380.73302 0 Loop time of 0.618789 on 1 procs for 716 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.515922078 -380.733023229 -380.733023229 Force two-norm initial, final = 4.73726 1.12081e-11 Force max component initial, final = 3.17944 4.5815e-12 Final line search alpha, max atom move = 1 4.5815e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5515 | 0.5515 | 0.5515 | 0.0 | 89.13 Neigh | 0.0084243 | 0.0084243 | 0.0084243 | 0.0 | 1.36 Comm | 0.012553 | 0.012553 | 0.012553 | 0.0 | 2.03 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.12 Other | | 0.0454 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425061 -381.16936 -381.16936 -2046.6627 -2320.7962 -1011.5794 -2807.6124 -381.16936 0 425100 -381.3984 -381.3984 -67.222768 -120.4448 -94.301806 13.078304 -381.3984 0 425200 -381.43284 -381.43284 -32.485671 21.131252 5.1072385 -123.6955 -381.43284 0 425300 -381.43362 -381.43362 0.85894831 -10.689773 3.7271352 9.5394826 -381.43362 0 425400 -381.43365 -381.43365 -0.42741551 -0.48516718 -0.18619248 -0.61088687 -381.43365 0 425500 -381.43365 -381.43365 -6.6092767e-06 -1.6435232e-06 6.8960111e-05 -8.7144418e-05 -381.43365 0 425600 -381.43365 -381.43365 2.2031295e-07 3.1166527e-07 2.4341331e-07 1.0586025e-07 -381.43365 0 425602 -381.43365 -381.43365 1.4091815e-08 2.7581009e-08 8.6197932e-10 1.3832457e-08 -381.43365 0 Loop time of 0.590268 on 1 procs for 541 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.169357777 -381.433645088 -381.433645088 Force two-norm initial, final = 4.92517 4.90643e-11 Force max component initial, final = 3.57448 3.47998e-11 Final line search alpha, max atom move = 1 3.47998e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50058 | 0.50058 | 0.50058 | 0.0 | 84.81 Neigh | 0.029004 | 0.029004 | 0.029004 | 0.0 | 4.91 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 2.00 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.11 Other | | 0.04815 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14968 ave 14968 max 14968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14968 Ave neighs/atom = 129.034 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425602 -381.88798 -381.88798 -1863.1137 -2152.7101 -850.15345 -2586.4777 -381.88798 0 425700 -384.48899 -384.48899 644.02271 -1073.2518 5058.0832 -2052.7633 -384.48899 0 425800 -384.664 -384.664 14.684765 8.4392443 40.000588 -4.385537 -384.664 0 425900 -384.66461 -384.66461 -0.84815519 5.8327675 -7.978736 -0.39849711 -384.66461 0 426000 -384.66462 -384.66462 0.061625545 0.062488691 -0.052641213 0.17502916 -384.66462 0 426100 -384.66462 -384.66462 0.0095935466 0.045811326 0.019804538 -0.036835223 -384.66462 0 426200 -384.66462 -384.66462 0.0024753895 -0.0040217301 -0.0082657343 0.019713633 -384.66462 0 426300 -384.66462 -384.66462 0.0099349618 0.0095868514 0.013565 0.0066530338 -384.66462 0 426400 -384.66462 -384.66462 -5.2391104e-09 -7.8220724e-07 7.924126e-07 -2.5922691e-08 -384.66462 0 426500 -384.66462 -384.66462 3.398929e-08 2.9927841e-08 5.1058422e-08 2.0981606e-08 -384.66462 0 426522 -384.66462 -384.66462 6.6749832e-09 -5.9174486e-09 -3.5555599e-09 2.9497958e-08 -384.66462 0 Loop time of 0.983206 on 1 procs for 920 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.887979172 -384.664621741 -384.664621741 Force two-norm initial, final = 4.46423 3.86153e-11 Force max component initial, final = 3.26669 3.73796e-11 Final line search alpha, max atom move = 1 3.73796e-11 Iterations, force evaluations = 920 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86327 | 0.86327 | 0.86327 | 0.0 | 87.80 Neigh | 0.017327 | 0.017327 | 0.017327 | 0.0 | 1.76 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 2.57 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.11 Other | | 0.07609 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 15288 ave 15288 max 15288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15288 Ave neighs/atom = 131.793 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426522 -385.08898 -385.08898 -1974.2964 -3017.3492 -808.02866 -2097.5113 -385.08898 0 426600 -385.22335 -385.22335 -40.371249 47.560081 -73.176847 -95.496981 -385.22335 0 426700 -385.22388 -385.22388 -17.088132 -10.987967 -19.047167 -21.22926 -385.22388 0 426800 -385.22393 -385.22393 4.5136078 2.3086923 6.0443903 5.1877409 -385.22393 0 426900 -385.22393 -385.22393 0.0046300548 0.020147926 -0.029946958 0.023689197 -385.22393 0 427000 -385.22393 -385.22393 0.00034411955 0.00027075176 0.00035937924 0.00040222764 -385.22393 0 427100 -385.22393 -385.22393 1.4430203e-08 3.7484924e-08 1.5773715e-08 -9.9680293e-09 -385.22393 0 427179 -385.22393 -385.22393 4.8230129e-09 8.6063098e-10 4.2606662e-09 9.3477417e-09 -385.22393 0 Loop time of 0.800921 on 1 procs for 657 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.088983476 -385.223925494 -385.223925494 Force two-norm initial, final = 4.73836 1.31642e-11 Force max component initial, final = 3.71632 1.14973e-11 Final line search alpha, max atom move = 1 1.14973e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73224 | 0.73224 | 0.73224 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 2.07 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.09 Other | | 0.05125 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15216 ave 15216 max 15216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15216 Ave neighs/atom = 131.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427179 -385.47078 -385.47078 -1990.2116 -2831.4945 -866.81999 -2272.3203 -385.47078 0 427200 -385.54583 -385.54583 665.90368 562.01746 1022.5841 413.10954 -385.54583 0 427300 -385.5525 -385.5525 0.72578559 7.8701804 -21.591675 15.898851 -385.5525 0 427400 -385.5525 -385.5525 -0.0088386644 -0.0060050223 -0.0095845199 -0.010926451 -385.5525 0 427500 -385.5525 -385.5525 -2.1496071e-05 -3.9470057e-05 1.8558989e-06 -2.6874055e-05 -385.5525 0 427600 -385.5525 -385.5525 -1.5728213e-08 -1.8910812e-08 -2.6206921e-08 -2.0669053e-09 -385.5525 0 427644 -385.5525 -385.5525 1.1733445e-09 3.4266373e-09 -1.3310288e-09 1.424425e-09 -385.5525 0 Loop time of 0.486156 on 1 procs for 465 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.470777692 -385.55250349 -385.55250349 Force two-norm initial, final = 4.64918 5.58966e-12 Force max component initial, final = 3.47459 4.19645e-12 Final line search alpha, max atom move = 1 4.19645e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43036 | 0.43036 | 0.43036 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082543 | 0.0082543 | 0.0082543 | 0.0 | 1.70 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.10 Other | | 0.04695 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15236 ave 15236 max 15236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15236 Ave neighs/atom = 131.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427644 -385.71273 -385.71273 -1497.3342 -1903.4327 -485.05406 -2103.5157 -385.71273 0 427700 -385.78698 -385.78698 -21.287289 -56.561356 -9.2874239 1.9869134 -385.78698 0 427800 -385.78709 -385.78709 0.45390785 0.13082824 0.7136618 0.51723352 -385.78709 0 427900 -385.78709 -385.78709 0.032538818 0.039842193 0.064360848 -0.0065865863 -385.78709 0 428000 -385.78709 -385.78709 2.9942532e-05 0.00010669904 -6.9594214e-05 5.2722774e-05 -385.78709 0 428100 -385.78709 -385.78709 1.0209606e-08 1.0993205e-08 1.0698713e-08 8.9369008e-09 -385.78709 0 428109 -385.78709 -385.78709 1.4865428e-09 1.3864417e-09 2.1362946e-09 9.3689202e-10 -385.78709 0 Loop time of 0.533775 on 1 procs for 465 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.71273078 -385.78708566 -385.78708566 Force two-norm initial, final = 3.61684 4.8471e-12 Force max component initial, final = 2.57208 2.60274e-12 Final line search alpha, max atom move = 1 2.60274e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48305 | 0.48305 | 0.48305 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008116 | 0.008116 | 0.008116 | 0.0 | 1.52 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.09 Other | | 0.04204 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15280 ave 15280 max 15280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15280 Ave neighs/atom = 131.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428109 -385.96102 -385.96102 -1433.3488 -1692.2139 -548.09014 -2059.7424 -385.96102 0 428200 -386.07288 -386.07288 -43.586189 -30.271094 -107.24097 6.7534974 -386.07288 0 428300 -386.07309 -386.07309 3.3761711 1.2410552 4.6446722 4.242786 -386.07309 0 428400 -386.0731 -386.0731 7.2398861e-05 0.0052862635 -0.0065457017 0.0014766348 -386.0731 0 428500 -386.0731 -386.0731 -2.6589091e-06 -1.4029e-06 -8.4619736e-06 1.8881463e-06 -386.0731 0 428600 -386.0731 -386.0731 1.2294634e-09 3.5457684e-10 -3.4105304e-09 6.7443436e-09 -386.0731 0 428650 -386.0731 -386.0731 -5.9542857e-10 -2.059842e-09 1.6873832e-09 -1.4138269e-09 -386.0731 0 Loop time of 0.528293 on 1 procs for 541 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.961015747 -386.073095021 -386.073095021 Force two-norm initial, final = 3.44512 4.09175e-12 Force max component initial, final = 2.5111 2.50216e-12 Final line search alpha, max atom move = 1 2.50216e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48178 | 0.48178 | 0.48178 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098634 | 0.0098634 | 0.0098634 | 0.0 | 1.87 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.12 Other | | 0.03592 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15284 ave 15284 max 15284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15284 Ave neighs/atom = 131.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428650 -386.32785 -386.32785 -1438.7813 -890.5699 -568.38908 -2857.385 -386.32785 0 428700 -386.53641 -386.53641 76.366613 586.87681 -209.9564 -147.82056 -386.53641 0 428800 -386.55122 -386.55122 -81.631867 -112.83465 -88.130085 -43.930863 -386.55122 0 428900 -386.55181 -386.55181 0.98783752 2.1682433 -1.485876 2.2811452 -386.55181 0 429000 -386.55181 -386.55181 -0.43093613 -0.39716621 -0.45681523 -0.43882695 -386.55181 0 429100 -386.55181 -386.55181 -0.00067578826 0.0045091528 -0.0038205989 -0.0027159187 -386.55181 0 429200 -386.55181 -386.55181 -3.7077603e-05 -1.3217259e-05 -6.0987327e-05 -3.7028223e-05 -386.55181 0 429204 -386.55181 -386.55181 -2.9032309e-05 0.00017653973 -0.00014557893 -0.00011805773 -386.55181 0 Loop time of 0.529403 on 1 procs for 554 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.327850207 -386.551811635 -386.551811635 Force two-norm initial, final = 3.84768 3.21346e-07 Force max component initial, final = 3.46935 2.12864e-07 Final line search alpha, max atom move = 1 2.12864e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47407 | 0.47407 | 0.47407 | 0.0 | 89.55 Neigh | 0.0077949 | 0.0077949 | 0.0077949 | 0.0 | 1.47 Comm | 0.010126 | 0.010126 | 0.010126 | 0.0 | 1.91 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.11 Other | | 0.0367 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15484 ave 15484 max 15484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15484 Ave neighs/atom = 133.483 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429204 -386.94105 -386.94105 -1306.4558 -53.643012 -633.32881 -3232.3956 -386.94105 0 429300 -387.39491 -387.39491 982.6315 1688.4696 531.36776 728.05719 -387.39491 0 429400 -387.41238 -387.41238 -6.8173874 -19.284099 -1.0173588 -0.15070473 -387.41238 0 429500 -387.4124 -387.4124 0.053454587 0.35220772 -0.14744657 -0.044397391 -387.4124 0 429600 -387.4124 -387.4124 -0.00086078755 0.0065798612 -0.0041542978 -0.0050079261 -387.4124 0 429700 -387.4124 -387.4124 -1.066989e-08 5.7699881e-08 -5.9290692e-08 -3.0418859e-08 -387.4124 0 429784 -387.4124 -387.4124 1.4809458e-09 1.9925531e-09 6.8584506e-10 1.7644393e-09 -387.4124 0 Loop time of 0.562396 on 1 procs for 580 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.941049781 -387.412400792 -387.412400792 Force two-norm initial, final = 4.15996 4.50756e-12 Force max component initial, final = 3.89948 2.37009e-12 Final line search alpha, max atom move = 1 2.37009e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48771 | 0.48771 | 0.48771 | 0.0 | 86.72 Neigh | 0.018578 | 0.018578 | 0.018578 | 0.0 | 3.30 Comm | 0.011494 | 0.011494 | 0.011494 | 0.0 | 2.04 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.11 Other | | 0.04391 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15708 ave 15708 max 15708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15708 Ave neighs/atom = 135.414 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429784 -387.84091 -387.84091 -1094.8997 231.65156 -594.9121 -2921.4385 -387.84091 0 429800 -388.22524 -388.22524 -501.75424 -908.17476 695.0912 -1292.1792 -388.22524 0 429900 -388.2941 -388.2941 19.073617 17.488039 27.507163 12.22565 -388.2941 0 430000 -388.29473 -388.29473 -0.064087441 -0.17258784 0.070700812 -0.090375297 -388.29473 0 430100 -388.29473 -388.29473 -0.0040812352 0.0002012288 -0.0096433346 -0.0028015998 -388.29473 0 430199 -388.29473 -388.29473 7.4214715e-09 -2.6997685e-08 7.5561544e-09 4.1705945e-08 -388.29473 0 Loop time of 0.395849 on 1 procs for 415 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.840905249 -388.294729015 -388.294729015 Force two-norm initial, final = 3.89374 6.22194e-11 Force max component initial, final = 3.49172 4.99527e-11 Final line search alpha, max atom move = 1 4.99527e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36004 | 0.36004 | 0.36004 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079048 | 0.0079048 | 0.0079048 | 0.0 | 2.00 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.12 Other | | 0.02736 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15700 ave 15700 max 15700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15700 Ave neighs/atom = 135.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430199 -387.70421 -387.70421 987.96831 1001.9093 991.38926 970.60631 -387.70421 0 430200 -387.70548 -387.70548 -525.46393 -650.58957 -401.32321 -524.479 -387.70548 0 430300 -387.87064 -387.87064 -0.35884443 -1.729223 -2.6004223 3.2531119 -387.87064 0 430360 -387.87064 -387.87064 0.03874428 0.012241317 0.064102584 0.03988894 -387.87064 0 Loop time of 0.152361 on 1 procs for 161 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.704214495 -387.87064391 -387.87064391 Force two-norm initial, final = 2.42524 0.000150955 Force max component initial, final = 1.19239 7.634e-05 Final line search alpha, max atom move = 1 7.634e-05 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13811 | 0.13811 | 0.13811 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029478 | 0.0029478 | 0.0029478 | 0.0 | 1.93 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.13 Other | | 0.01107 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15804 ave 15804 max 15804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15804 Ave neighs/atom = 136.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430360 -385.82979 -385.82979 4884.2264 5579.4772 3466.9401 5606.2619 -385.82979 0 430400 -386.31134 -386.31134 94.898852 126.52142 95.832551 62.342584 -386.31134 0 430500 -386.31852 -386.31852 -0.42593818 -1.8761526 0.45819722 0.14014088 -386.31852 0 430600 -386.31852 -386.31852 0.0029624254 0.0042618728 -0.00085498134 0.0054803848 -386.31852 0 430700 -386.31852 -386.31852 -3.0153577e-08 -4.8296403e-08 -1.7107757e-08 -2.5056572e-08 -386.31852 0 430728 -386.31852 -386.31852 9.179765e-09 1.4366782e-08 6.9113594e-09 6.2611541e-09 -386.31852 0 Loop time of 0.347987 on 1 procs for 368 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.829787207 -386.318521185 -386.318521185 Force two-norm initial, final = 10.5178 2.18945e-11 Force max component initial, final = 6.67842 1.72269e-11 Final line search alpha, max atom move = 1 1.72269e-11 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31524 | 0.31524 | 0.31524 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062737 | 0.0062737 | 0.0062737 | 0.0 | 1.80 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.11 Other | | 0.026 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15756 ave 15756 max 15756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15756 Ave neighs/atom = 135.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430728 -383.72949 -383.72949 7148.9851 6785.6799 4707.1432 9954.1321 -383.72949 0 430800 -384.64028 -384.64028 -401.02439 -306.70665 -676.43031 -219.9362 -384.64028 0 430900 -384.64638 -384.64638 -8.1999644 -23.685014 12.312434 -13.227313 -384.64638 0 431000 -384.6464 -384.6464 -0.1703772 -0.084458764 -0.18279775 -0.24387509 -384.6464 0 431100 -384.6464 -384.6464 -0.0014182983 -0.0015376189 0.0016752991 -0.0043925751 -384.6464 0 431200 -384.6464 -384.6464 -2.9789547e-05 0.00013456577 8.3308925e-05 -0.00030724334 -384.6464 0 431300 -384.6464 -384.6464 3.7873933e-09 3.2389275e-09 -2.4262752e-09 1.0549528e-08 -384.6464 0 Loop time of 0.547335 on 1 procs for 572 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.72948888 -384.646401817 -384.646401817 Force two-norm initial, final = 15.7666 6.95022e-11 Force max component initial, final = 11.9247 2.06437e-11 Final line search alpha, max atom move = 1 2.06437e-11 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49229 | 0.49229 | 0.49229 | 0.0 | 89.94 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.08 Comm | 0.010143 | 0.010143 | 0.010143 | 0.0 | 1.85 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.11 Other | | 0.04375 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431300 -382.84179 -382.84179 5542.6336 3338.1999 3494.9264 9794.7744 -382.84179 0 431400 -383.50268 -383.50268 -105.14855 269.05657 -552.61091 -31.891321 -383.50268 0 431500 -383.6107 -383.6107 -18.946151 -26.485783 -0.53384351 -29.818826 -383.6107 0 431600 -383.61256 -383.61256 -7.0570146 -11.087279 -15.333201 5.2494358 -383.61256 0 431700 -383.61258 -383.61258 0.056883951 -0.1057649 0.086584575 0.18983218 -383.61258 0 431800 -383.61258 -383.61258 -0.00046030367 -0.00072295089 -0.00034599548 -0.00031196465 -383.61258 0 431871 -383.61258 -383.61258 2.2400514e-06 1.7516539e-06 2.0606191e-06 2.9078812e-06 -383.61258 0 Loop time of 0.536493 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.841786299 -383.612584575 -383.612584575 Force two-norm initial, final = 13.4886 5.6569e-09 Force max component initial, final = 11.8692 3.50945e-09 Final line search alpha, max atom move = 1 3.50945e-09 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47748 | 0.47748 | 0.47748 | 0.0 | 89.00 Neigh | 0.0095167 | 0.0095167 | 0.0095167 | 0.0 | 1.77 Comm | 0.010526 | 0.010526 | 0.010526 | 0.0 | 1.96 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.12 Other | | 0.03822 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431871 -382.74846 -382.74846 4160.8882 3113.219 1700.2753 7669.1704 -382.74846 0 431900 -383.00989 -383.00989 -365.12555 679.91067 184.43153 -1959.7188 -383.00989 0 432000 -383.04365 -383.04365 -16.076358 2.4617692 -53.738282 3.0474388 -383.04365 0 432100 -383.04526 -383.04526 -0.74990616 2.2123129 2.0616004 -6.5236317 -383.04526 0 432200 -383.04526 -383.04526 -0.06603642 0.023515672 0.18243128 -0.40405621 -383.04526 0 432300 -383.04526 -383.04526 1.9418481e-05 8.8920144e-05 -0.00030178461 0.00027111991 -383.04526 0 432400 -383.04526 -383.04526 -3.2699172e-07 -3.8241793e-07 -4.2626254e-07 -1.7229469e-07 -383.04526 0 432500 -383.04526 -383.04526 -1.0293512e-08 -1.2342078e-09 -2.3720812e-09 -2.7274248e-08 -383.04526 0 432516 -383.04526 -383.04526 -1.3511159e-08 -2.6355861e-08 -6.4554738e-09 -7.7221417e-09 -383.04526 0 Loop time of 0.616252 on 1 procs for 645 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.74845526 -383.045264162 -383.045264162 Force two-norm initial, final = 10.5684 3.50812e-11 Force max component initial, final = 9.44062 3.26948e-11 Final line search alpha, max atom move = 1 3.26948e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53351 | 0.53351 | 0.53351 | 0.0 | 86.57 Neigh | 0.01222 | 0.01222 | 0.01222 | 0.0 | 1.98 Comm | 0.012455 | 0.012455 | 0.012455 | 0.0 | 2.02 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.11 Other | | 0.05723 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432516 -382.528 -382.528 3116.3185 1893.3606 1415.8275 6039.7676 -382.528 0 432600 -382.72095 -382.72095 84.369574 50.472416 51.265237 151.37107 -382.72095 0 432700 -382.7247 -382.7247 -10.031142 -16.448701 15.869829 -29.514554 -382.7247 0 432800 -382.72487 -382.72487 -4.2845875 -3.2060862 -5.5115802 -4.136096 -382.72487 0 432900 -382.72487 -382.72487 -0.0037630074 -0.025910097 0.095414787 -0.080793712 -382.72487 0 433000 -382.72487 -382.72487 5.0446097e-05 -0.0008718218 -0.0032879172 0.0043110773 -382.72487 0 433091 -382.72487 -382.72487 3.3742838e-05 7.1010658e-06 0.0002828387 -0.00018871125 -382.72487 0 Loop time of 0.554176 on 1 procs for 575 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.528004683 -382.724869738 -382.724869738 Force two-norm initial, final = 8.15425 5.15009e-07 Force max component initial, final = 7.49487 3.53826e-07 Final line search alpha, max atom move = 1 3.53826e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48092 | 0.48092 | 0.48092 | 0.0 | 86.78 Neigh | 0.016053 | 0.016053 | 0.016053 | 0.0 | 2.90 Comm | 0.011498 | 0.011498 | 0.011498 | 0.0 | 2.07 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.11 Other | | 0.045 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2253 ave 2253 max 2253 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433091 -382.35013 -382.35013 2562.8845 2422.2968 1146.0589 4120.2977 -382.35013 0 433100 -382.39769 -382.39769 1663.6128 1249.3971 1722.2318 2019.2095 -382.39769 0 433200 -382.48271 -382.48271 -433.23344 -333.14591 -547.01509 -419.53932 -382.48271 0 433300 -382.48426 -382.48426 -19.680488 -36.223569 -3.4568156 -19.361079 -382.48426 0 433400 -382.48431 -382.48431 -0.69023759 -0.37210154 -0.84839558 -0.85021566 -382.48431 0 433500 -382.48431 -382.48431 0.038874883 0.13720796 0.037045175 -0.057628489 -382.48431 0 433600 -382.48431 -382.48431 8.3593874e-05 0.00031948507 5.4875185e-05 -0.00012357863 -382.48431 0 433700 -382.48431 -382.48431 3.9563283e-06 4.8782787e-06 3.9122985e-06 3.0784078e-06 -382.48431 0 433792 -382.48431 -382.48431 8.4255741e-09 5.0586951e-08 -9.3020976e-09 -1.6008132e-08 -382.48431 0 Loop time of 0.640856 on 1 procs for 701 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.350125613 -382.484305348 -382.484305348 Force two-norm initial, final = 6.20251 1.11964e-10 Force max component initial, final = 5.15048 6.35266e-11 Final line search alpha, max atom move = 1 6.35266e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57712 | 0.57712 | 0.57712 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0135 | 0.0135 | 0.0135 | 0.0 | 2.11 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.12 Other | | 0.04934 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 14980 ave 14980 max 14980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14980 Ave neighs/atom = 129.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433792 -381.99345 -381.99345 2103.484 2286.0629 871.94848 3152.4407 -381.99345 0 433800 -382.0331 -382.0331 728.88425 589.51987 1160.2631 436.86974 -382.0331 0 433900 -382.08515 -382.08515 12.344554 -91.601567 83.759627 44.875602 -382.08515 0 434000 -382.08848 -382.08848 0.11860192 0.13730097 -0.23658893 0.45509371 -382.08848 0 434100 -382.08848 -382.08848 -0.00076904556 0.036924862 -0.037124087 -0.0021079119 -382.08848 0 434200 -382.08848 -382.08848 2.1532031e-06 2.9813266e-06 1.8210443e-06 1.6572383e-06 -382.08848 0 434269 -382.08848 -382.08848 -5.2126233e-09 1.2287444e-08 -1.4747781e-08 -1.3177533e-08 -382.08848 0 Loop time of 0.436339 on 1 procs for 477 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.993454414 -382.088479051 -382.088479051 Force two-norm initial, final = 5.07549 3.22771e-11 Force max component initial, final = 3.964 1.86306e-11 Final line search alpha, max atom move = 1 1.86306e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39043 | 0.39043 | 0.39043 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 3.24 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.11 Other | | 0.03115 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434269 -381.34008 -381.34008 2168.7181 2954.251 883.07834 2668.8249 -381.34008 0 434300 -381.48875 -381.48875 -591.52125 -1011.837 -747.57385 -15.152886 -381.48875 0 434400 -381.51599 -381.51599 -78.515453 -164.04774 -18.249803 -53.248812 -381.51599 0 434500 -381.51627 -381.51627 0.22595111 0.15116214 0.25199792 0.27469328 -381.51627 0 434600 -381.51627 -381.51627 0.089721085 -0.07613106 0.34439236 0.00090195439 -381.51627 0 434700 -381.51627 -381.51627 0.0075804778 0.015915711 0.0046731985 0.0021525241 -381.51627 0 434800 -381.51627 -381.51627 -3.2670706e-07 -3.9350693e-07 -2.7538784e-07 -3.112264e-07 -381.51627 0 434818 -381.51627 -381.51627 -7.2698593e-09 -2.9749648e-09 -3.9926582e-08 2.1091969e-08 -381.51627 0 Loop time of 0.578684 on 1 procs for 549 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.340078861 -381.516268624 -381.516268624 Force two-norm initial, final = 5.3003 1.18586e-10 Force max component initial, final = 3.73279 5.06529e-11 Final line search alpha, max atom move = 1 5.06529e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51256 | 0.51256 | 0.51256 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02405 | 0.02405 | 0.02405 | 0.0 | 4.16 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.10 Other | | 0.0414 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434818 -380.62201 -380.62201 2401.4997 3066.5205 828.76717 3309.2116 -380.62201 0 434900 -380.84057 -380.84057 -228.34715 -345.14274 -10.417276 -329.48143 -380.84057 0 435000 -380.84471 -380.84471 -8.326358 -55.729169 4.227971 26.522124 -380.84471 0 435100 -380.8448 -380.8448 1.4661826 0.84887143 1.8068767 1.7427996 -380.8448 0 435200 -380.8448 -380.8448 -0.0078571413 -0.012008685 0.0078550573 -0.019417796 -380.8448 0 435300 -380.8448 -380.8448 -0.0002309306 -0.0001280407 -0.00022951078 -0.00033524033 -380.8448 0 435400 -380.8448 -380.8448 1.1973792e-07 1.3841717e-07 1.5583759e-07 6.4958993e-08 -380.8448 0 435426 -380.8448 -380.8448 -6.4744966e-09 1.0202749e-09 -1.0477364e-08 -9.9664002e-09 -380.8448 0 Loop time of 0.54737 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.622008115 -380.844803802 -380.844803802 Force two-norm initial, final = 6.10646 1.87951e-11 Force max component initial, final = 4.20103 1.33605e-11 Final line search alpha, max atom move = 1 1.33605e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49411 | 0.49411 | 0.49411 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010783 | 0.010783 | 0.010783 | 0.0 | 1.97 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.12 Other | | 0.0417 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435426 -379.99635 -379.99635 2470.3433 2844.8919 842.94141 3723.1966 -379.99635 0 435500 -380.23872 -380.23872 -24.637974 1.2879186 -38.727657 -36.474184 -380.23872 0 435600 -380.24561 -380.24561 -14.225859 -18.426707 0.94137513 -25.192244 -380.24561 0 435700 -380.24569 -380.24569 3.4404358 3.4834196 6.8693973 -0.031509398 -380.24569 0 435800 -380.2457 -380.2457 -11.571882 -16.148299 -7.6927639 -10.874583 -380.2457 0 435900 -380.2457 -380.2457 -0.13648753 -0.079149389 -0.11990389 -0.2104093 -380.2457 0 436000 -380.2457 -380.2457 -0.075880564 -0.23080716 -0.047304349 0.050469821 -380.2457 0 436100 -380.2457 -380.2457 -0.026778071 -0.029314424 -0.0019017577 -0.049118032 -380.2457 0 436200 -380.2457 -380.2457 8.0394693e-06 8.5769365e-05 -0.00040325998 0.00034160902 -380.2457 0 436300 -380.2457 -380.2457 5.6441609e-08 1.0966178e-07 -3.7107178e-07 4.3073483e-07 -380.2457 0 436310 -380.2457 -380.2457 4.5924226e-08 5.7464048e-08 3.5061126e-08 4.5247503e-08 -380.2457 0 Loop time of 0.897017 on 1 procs for 884 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.996350728 -380.245696552 -380.245696552 Force two-norm initial, final = 6.47162 1.18543e-10 Force max component initial, final = 4.75011 7.3659e-11 Final line search alpha, max atom move = 1 7.3659e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81789 | 0.81789 | 0.81789 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016428 | 0.016428 | 0.016428 | 0.0 | 1.83 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.10 Other | | 0.06159 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436310 -379.62288 -379.62288 2047.0362 2227.3971 447.98551 3465.7261 -379.62288 0 436400 -379.84956 -379.84956 -104.07809 -26.958054 -49.807067 -235.46916 -379.84956 0 436500 -379.85598 -379.85598 9.3034361 9.1226741 5.8595819 12.928052 -379.85598 0 436600 -379.85599 -379.85599 0.097799391 0.42482348 -0.2482184 0.11679309 -379.85599 0 436700 -379.85599 -379.85599 0.013650937 0.00079646849 0.042070939 -0.0019145968 -379.85599 0 436800 -379.85599 -379.85599 6.3778012e-06 -7.5479044e-06 1.2086239e-05 1.4595069e-05 -379.85599 0 436885 -379.85599 -379.85599 -4.2094423e-07 -6.7077185e-09 -9.7904183e-07 -2.7708313e-07 -379.85599 0 Loop time of 0.488749 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.622882648 -379.85598801 -379.85598801 Force two-norm initial, final = 5.79952 1.96658e-09 Force max component initial, final = 4.44628 1.26098e-09 Final line search alpha, max atom move = 1 1.26098e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43838 | 0.43838 | 0.43838 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009722 | 0.009722 | 0.009722 | 0.0 | 1.99 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.13 Other | | 0.03995 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436885 -379.47215 -379.47215 563.96727 205.1894 -65.785931 1552.4983 -379.47215 0 436900 -379.61685 -379.61685 -693.26563 -559.91479 -1044.9395 -474.94261 -379.61685 0 437000 -379.63766 -379.63766 283.62568 325.5289 122.1943 403.15384 -379.63766 0 437100 -379.63896 -379.63896 -3.118973 -2.617546 3.2906737 -10.030047 -379.63896 0 437200 -379.63901 -379.63901 -0.76877821 -0.33067523 -1.1361384 -0.83952102 -379.63901 0 437300 -379.63901 -379.63901 0.020164877 0.025833699 -0.022192311 0.056853242 -379.63901 0 437375 -379.63901 -379.63901 -0.0010834005 -0.0020611314 0.0045538916 -0.0057429616 -379.63901 0 Loop time of 0.495361 on 1 procs for 490 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.472148434 -379.639012273 -379.639012273 Force two-norm initial, final = 2.8367 1.00062e-05 Force max component initial, final = 1.99958 7.39469e-06 Final line search alpha, max atom move = 1 7.39469e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42798 | 0.42798 | 0.42798 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023671 | 0.023671 | 0.023671 | 0.0 | 4.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.11 Other | | 0.04309 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437375 -379.45156 -379.45156 -42.914533 -463.95863 -313.28555 648.50057 -379.45156 0 437400 -379.62304 -379.62304 -348.27057 -86.818352 -690.45563 -267.53773 -379.62304 0 437500 -379.64598 -379.64598 42.222447 -2.8796034 88.323347 41.223598 -379.64598 0 437600 -379.6471 -379.6471 0.70614761 0.80271355 0.36888371 0.94684558 -379.6471 0 437700 -379.6471 -379.6471 -0.00039283479 -0.25462817 0.11075249 0.14269718 -379.6471 0 437767 -379.6471 -379.6471 0.00081488154 0.0010617477 0.0010264536 0.00035644325 -379.6471 0 Loop time of 0.343136 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.451561807 -379.647101819 -379.647101819 Force two-norm initial, final = 2.23327 6.48751e-06 Force max component initial, final = 0.836501 1.91356e-06 Final line search alpha, max atom move = 1 1.91356e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31036 | 0.31036 | 0.31036 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067241 | 0.0067241 | 0.0067241 | 0.0 | 1.96 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.12 Other | | 0.02555 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437767 -379.67192 -379.67192 -945.2494 -1352.2931 -660.67112 -822.78403 -379.67192 0 437800 -379.82404 -379.82404 -62.153134 -66.85227 23.23631 -142.84344 -379.82404 0 437900 -379.82648 -379.82648 14.843302 11.152928 19.371608 14.005371 -379.82648 0 438000 -379.82654 -379.82654 1.7269875 2.2016757 2.2632167 0.71606988 -379.82654 0 438100 -379.82654 -379.82654 -0.28684553 -0.18953999 -0.23140052 -0.43959608 -379.82654 0 438200 -379.82654 -379.82654 0.056192125 0.052483886 0.036755677 0.079336813 -379.82654 0 438300 -379.82654 -379.82654 -3.2833917e-06 -7.2652246e-06 -9.9762274e-06 7.3912769e-06 -379.82654 0 438400 -379.82654 -379.82654 -1.0348815e-07 -1.1765728e-07 -8.3887235e-08 -1.0891995e-07 -379.82654 0 438415 -379.82654 -379.82654 -1.6825107e-08 7.9647434e-09 -3.460981e-08 -2.3830254e-08 -379.82654 0 Loop time of 0.586836 on 1 procs for 648 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.671918531 -379.826543448 -379.826543448 Force two-norm initial, final = 2.76737 6.27703e-11 Force max component initial, final = 1.74591 4.45885e-11 Final line search alpha, max atom move = 1 4.45885e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5278 | 0.5278 | 0.5278 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012019 | 0.012019 | 0.012019 | 0.0 | 2.05 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.04615 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438415 -380.00292 -380.00292 -1258.8769 -1987.4777 -670.17007 -1118.9829 -380.00292 0 438500 -380.17089 -380.17089 63.392846 24.571646 96.541334 69.065559 -380.17089 0 438600 -380.1717 -380.1717 12.244858 6.3851237 -0.35072683 30.700177 -380.1717 0 438700 -380.17174 -380.17174 0.21622788 -0.39061361 0.41555817 0.62373908 -380.17174 0 438800 -380.17174 -380.17174 0.0034472947 0.059749328 -0.027049607 -0.022357836 -380.17174 0 438900 -380.17174 -380.17174 0.01083882 0.010508599 0.010276427 0.011731433 -380.17174 0 439000 -380.17174 -380.17174 0.00031529414 0.00043371922 0.00024178317 0.00027038004 -380.17174 0 439028 -380.17174 -380.17174 0.00029060079 -0.00022965792 0.00059122936 0.00051023092 -380.17174 0 Loop time of 0.55055 on 1 procs for 613 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.002922487 -380.171736119 -380.171736119 Force two-norm initial, final = 3.40723 1.06125e-06 Force max component initial, final = 2.56088 7.59215e-07 Final line search alpha, max atom move = 1 7.59215e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49687 | 0.49687 | 0.49687 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011114 | 0.011114 | 0.011114 | 0.0 | 2.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.11 Other | | 0.04181 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439028 -380.41432 -380.41432 -1395.7923 -1975.7132 -794.14653 -1417.5172 -380.41432 0 439100 -380.60409 -380.60409 70.057781 273.89646 -217.66106 153.93794 -380.60409 0 439200 -380.61422 -380.61422 6.4144704 -16.95667 -26.872575 63.072656 -380.61422 0 439300 -380.61441 -380.61441 -5.1185679 -11.132355 28.792244 -33.015593 -380.61441 0 439400 -380.61442 -380.61442 -0.40229295 0.1149183 -0.24080881 -1.0809883 -380.61442 0 439500 -380.61442 -380.61442 0.0046956464 0.0023623146 0.0063789327 0.0053456919 -380.61442 0 439600 -380.61442 -380.61442 -3.4767639e-06 1.562103e-05 -6.5704754e-05 3.9653433e-05 -380.61442 0 439700 -380.61442 -380.61442 -4.1230287e-07 5.3995304e-07 -4.1245724e-07 -1.3644044e-06 -380.61442 0 439779 -380.61442 -380.61442 -3.3081601e-09 -3.5703498e-09 -2.7379278e-09 -3.6162026e-09 -380.61442 0 Loop time of 0.684676 on 1 procs for 751 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.414315472 -380.614420044 -380.614420044 Force two-norm initial, final = 3.52532 8.96211e-12 Force max component initial, final = 2.53752 4.64207e-12 Final line search alpha, max atom move = 1 4.64207e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61822 | 0.61822 | 0.61822 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013369 | 0.013369 | 0.013369 | 0.0 | 1.95 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.13 Other | | 0.05208 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439779 -380.94024 -380.94024 -1509.8774 -2057.8956 -890.42108 -1581.3157 -380.94024 0 439800 -381.10406 -381.10406 -166.32456 74.827957 -216.64661 -357.15504 -381.10406 0 439900 -381.17875 -381.17875 -90.597984 -41.637477 -69.544532 -160.61194 -381.17875 0 440000 -381.18117 -381.18117 -30.372684 -42.780472 -54.587557 6.2499778 -381.18117 0 440100 -381.18119 -381.18119 -0.011489429 0.011146622 -0.05876575 0.01315084 -381.18119 0 440137 -381.18119 -381.18119 -0.02913355 0.024427312 -0.10031734 -0.011510624 -381.18119 0 Loop time of 0.343174 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.940240393 -381.181187626 -381.181187626 Force two-norm initial, final = 3.66286 0.000132331 Force max component initial, final = 2.63089 0.000127378 Final line search alpha, max atom move = 1 0.000127378 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29395 | 0.29395 | 0.29395 | 0.0 | 85.66 Neigh | 0.016485 | 0.016485 | 0.016485 | 0.0 | 4.80 Comm | 0.007561 | 0.007561 | 0.007561 | 0.0 | 2.20 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.11 Other | | 0.02472 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440137 -381.56459 -381.56459 -2169.6393 -3160.0185 -1335.3094 -2013.5901 -381.56459 0 440200 -383.85665 -383.85665 824.89556 1537.9814 5.1292603 931.57602 -383.85665 0 440300 -384.59725 -384.59725 -24.589135 140.70847 -321.57934 107.10346 -384.59725 0 440400 -384.60057 -384.60057 -1.3605439 7.9156094 12.334049 -24.33129 -384.60057 0 440500 -384.60058 -384.60058 -0.092486808 -0.11467754 -0.12508988 -0.037693005 -384.60058 0 440600 -384.60058 -384.60058 -0.00012474835 4.2445939e-05 -0.00018346278 -0.0002332282 -384.60058 0 440700 -384.60058 -384.60058 -1.0632588e-06 -9.9998985e-07 -2.0382098e-06 -1.5157663e-07 -384.60058 0 440790 -384.60058 -384.60058 2.115822e-09 3.8610478e-09 1.0095422e-09 1.476876e-09 -384.60058 0 Loop time of 0.75312 on 1 procs for 653 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.564590955 -384.600581994 -384.600581994 Force two-norm initial, final = 5.11422 6.88943e-12 Force max component initial, final = 4.01014 4.78264e-12 Final line search alpha, max atom move = 1 4.78264e-12 Iterations, force evaluations = 653 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62129 | 0.62129 | 0.62129 | 0.0 | 82.50 Neigh | 0.062809 | 0.062809 | 0.062809 | 0.0 | 8.34 Comm | 0.013186 | 0.013186 | 0.013186 | 0.0 | 1.75 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.10 Other | | 0.05496 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 15296 ave 15296 max 15296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15296 Ave neighs/atom = 131.862 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440790 -384.78551 -384.78551 -1596.433 -2241.8879 -1176.3579 -1371.0532 -384.78551 0 440800 -384.87378 -384.87378 -1210.797 -380.98737 -1306.0283 -1945.3752 -384.87378 0 440900 -384.89836 -384.89836 34.277859 13.836108 45.293526 43.703944 -384.89836 0 441000 -384.89841 -384.89841 -0.22009583 0.64751268 -0.87070177 -0.43709841 -384.89841 0 441100 -384.89841 -384.89841 0.00017424955 -0.0010032768 0.0031780203 -0.0016519948 -384.89841 0 441200 -384.89841 -384.89841 5.7215848e-09 1.7211153e-08 2.0577254e-08 -2.0623652e-08 -384.89841 0 441220 -384.89841 -384.89841 -3.4095207e-09 -3.6839238e-09 -2.276853e-09 -4.2677853e-09 -384.89841 0 Loop time of 0.381453 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785509654 -384.898405459 -384.898405459 Force two-norm initial, final = 3.66378 9.81317e-12 Force max component initial, final = 2.77116 5.26571e-12 Final line search alpha, max atom move = 1 5.26571e-12 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34425 | 0.34425 | 0.34425 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074301 | 0.0074301 | 0.0074301 | 0.0 | 1.95 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.12 Other | | 0.02919 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441220 -385.00787 -385.00787 -1132.0547 -1549.1739 -730.92932 -1116.0608 -385.00787 0 441300 -385.0571 -385.0571 -36.141252 -41.969061 -112.03948 45.584786 -385.0571 0 441400 -385.05772 -385.05772 0.056495265 -0.32225944 -0.86392496 1.3556702 -385.05772 0 441500 -385.05772 -385.05772 -0.086252118 -0.030050762 -0.1296668 -0.099038786 -385.05772 0 441521 -385.05772 -385.05772 0.023928996 0.0063587136 0.027137768 0.038290507 -385.05772 0 Loop time of 0.26246 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.007870605 -385.057719876 -385.057719876 Force two-norm initial, final = 2.61219 7.97022e-05 Force max component initial, final = 1.91019 4.7147e-05 Final line search alpha, max atom move = 1 4.7147e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23676 | 0.23676 | 0.23676 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057395 | 0.0057395 | 0.0057395 | 0.0 | 2.19 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.13 Other | | 0.01958 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15152 ave 15152 max 15152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15152 Ave neighs/atom = 130.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441521 -385.08978 -385.08978 -1008.9021 -1116.7762 -570.13656 -1339.7937 -385.08978 0 441600 -385.13353 -385.13353 -24.775494 81.98276 -85.09378 -71.215463 -385.13353 0 441700 -385.13501 -385.13501 0.742951 0.29753922 1.6289425 0.3023713 -385.13501 0 441800 -385.13502 -385.13502 0.36538197 0.55416203 -0.057894329 0.59987821 -385.13502 0 441900 -385.13502 -385.13502 -0.11893247 -0.16531778 -0.10181448 -0.089665165 -385.13502 0 442000 -385.13502 -385.13502 -1.8480148e-06 -0.00010879076 8.5119986e-05 1.8126731e-05 -385.13502 0 442100 -385.13502 -385.13502 4.8814083e-08 5.1500633e-08 4.510449e-08 4.9837127e-08 -385.13502 0 442168 -385.13502 -385.13502 -4.2839336e-09 -5.9197807e-09 -4.4358148e-09 -2.4962053e-09 -385.13502 0 Loop time of 0.589126 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.089784328 -385.135021096 -385.135021096 Force two-norm initial, final = 2.35401 1.2942e-11 Force max component initial, final = 1.65017 7.29093e-12 Final line search alpha, max atom move = 1 7.29093e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53232 | 0.53232 | 0.53232 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011516 | 0.011516 | 0.011516 | 0.0 | 1.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.11 Other | | 0.04451 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442168 -385.16903 -385.16903 -543.66709 -304.61519 -535.74058 -790.6455 -385.16903 0 442200 -385.20956 -385.20956 185.44565 295.12826 223.192 38.016697 -385.20956 0 442300 -385.21456 -385.21456 9.5947816 56.188545 -14.052448 -13.351752 -385.21456 0 442400 -385.21463 -385.21463 -0.13809668 -4.0920677 1.5063074 2.1714702 -385.21463 0 442500 -385.21463 -385.21463 0.001407247 0.036503875 0.0090436308 -0.041325765 -385.21463 0 442574 -385.21463 -385.21463 0.00022918972 0.00010609922 -0.0010580194 0.0016394893 -385.21463 0 Loop time of 0.377653 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.16903434 -385.214629901 -385.214629901 Force two-norm initial, final = 1.3843 2.82249e-06 Force max component initial, final = 0.972877 2.01658e-06 Final line search alpha, max atom move = 1 2.01658e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34175 | 0.34175 | 0.34175 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073354 | 0.0073354 | 0.0073354 | 0.0 | 1.94 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.13 Other | | 0.028 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442574 -385.29331 -385.29331 -58.332046 604.70055 -199.55462 -580.14207 -385.29331 0 442600 -385.34399 -385.34399 128.46383 150.30354 4.0780602 231.0099 -385.34399 0 442700 -385.35333 -385.35333 40.061069 100.04558 122.19103 -102.05341 -385.35333 0 442800 -385.35375 -385.35375 -11.241799 -8.2239884 -25.274858 -0.22655166 -385.35375 0 442900 -385.35377 -385.35377 -0.08093636 -0.1670064 0.086047191 -0.16184987 -385.35377 0 443000 -385.35377 -385.35377 0.0025250319 -0.02203285 0.0092583941 0.020349552 -385.35377 0 443035 -385.35377 -385.35377 -6.0243515e-05 -7.0579e-05 -4.3241115e-05 -6.691043e-05 -385.35377 0 Loop time of 0.420033 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.293314398 -385.353765099 -385.353765099 Force two-norm initial, final = 1.21298 1.44851e-07 Force max component initial, final = 0.743455 8.65382e-08 Final line search alpha, max atom move = 1 8.65382e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37972 | 0.37972 | 0.37972 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083771 | 0.0083771 | 0.0083771 | 0.0 | 1.99 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.12 Other | | 0.03136 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443035 -385.41621 -385.41621 56.078216 1355.3903 5.0987835 -1192.2544 -385.41621 0 443100 -385.72625 -385.72625 517.96147 1208.9008 184.47867 160.50491 -385.72625 0 443200 -385.82139 -385.82139 207.46911 356.86558 21.968377 243.57339 -385.82139 0 443300 -385.82332 -385.82332 9.2406466 18.477492 -12.71403 21.958478 -385.82332 0 443400 -385.82338 -385.82338 0.98385204 0.91960773 0.14383474 1.8881136 -385.82338 0 443500 -385.82339 -385.82339 0.0019053669 0.0015857871 0.0019004354 0.0022298783 -385.82339 0 443600 -385.82339 -385.82339 7.1208382e-06 5.9737889e-06 7.909616e-06 7.4791096e-06 -385.82339 0 443670 -385.82339 -385.82339 -3.3222315e-10 -1.0159667e-09 2.1367881e-10 -1.9438156e-10 -385.82339 0 Loop time of 0.584042 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.416209795 -385.823385069 -385.823385069 Force two-norm initial, final = 2.29238 2.27388e-12 Force max component initial, final = 1.66368 1.22331e-12 Final line search alpha, max atom move = 1 1.22331e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52794 | 0.52794 | 0.52794 | 0.0 | 90.39 Neigh | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.07 Comm | 0.011601 | 0.011601 | 0.011601 | 0.0 | 1.99 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.04325 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15504 ave 15504 max 15504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15504 Ave neighs/atom = 133.655 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443670 -386.10723 -386.10723 -1228.0033 -1616.2224 -838.79541 -1228.9921 -386.10723 0 443700 -386.13398 -386.13398 -112.43567 -237.84293 -9.0556068 -90.408467 -386.13398 0 443800 -386.13621 -386.13621 11.730452 7.7679619 15.717052 11.706341 -386.13621 0 443900 -386.13624 -386.13624 -0.70488307 -1.9428905 -0.27526001 0.10350131 -386.13624 0 444000 -386.13624 -386.13624 0.15643031 -0.081799116 0.44342193 0.10766811 -386.13624 0 444100 -386.13624 -386.13624 -1.9529122e-05 -0.00056942464 0.00036735301 0.00014348426 -386.13624 0 444200 -386.13624 -386.13624 -3.2490672e-07 2.433259e-06 -2.6737221e-06 -7.3425702e-07 -386.13624 0 444288 -386.13624 -386.13624 -6.8458752e-08 -4.6855992e-08 -5.9352371e-08 -9.9167892e-08 -386.13624 0 Loop time of 0.57478 on 1 procs for 618 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.107232517 -386.136238666 -386.136238666 Force two-norm initial, final = 2.69497 1.53277e-10 Force max component initial, final = 1.95793 1.20093e-10 Final line search alpha, max atom move = 1 1.20093e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52231 | 0.52231 | 0.52231 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010762 | 0.010762 | 0.010762 | 0.0 | 1.87 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.12 Other | | 0.04092 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15444 ave 15444 max 15444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15444 Ave neighs/atom = 133.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444288 -386.21688 -386.21688 -310.92838 2555.5266 -98.367343 -3389.9444 -386.21688 0 444300 -386.61685 -386.61685 352.73587 649.22795 -247.16771 656.14738 -386.61685 0 444400 -387.08917 -387.08917 4.4144668 15.652966 3.6154819 -6.0250476 -387.08917 0 444500 -387.08996 -387.08996 -0.12017298 5.6229377 -18.309334 12.325877 -387.08996 0 444600 -387.08997 -387.08997 -0.1282209 -0.2046173 -0.078379764 -0.10166565 -387.08997 0 444674 -387.08997 -387.08997 -0.00035688598 -0.00010901779 -0.00062538501 -0.00033625513 -387.08997 0 Loop time of 0.366241 on 1 procs for 386 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.216877948 -387.089974001 -387.089974001 Force two-norm initial, final = 5.27716 2.74454e-06 Force max component initial, final = 4.09494 7.46855e-07 Final line search alpha, max atom move = 1 7.46855e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33167 | 0.33167 | 0.33167 | 0.0 | 90.56 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.11 Comm | 0.0070729 | 0.0070729 | 0.0070729 | 0.0 | 1.93 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.11 Other | | 0.02659 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444674 -386.86606 -386.86606 787.794 2003.4147 235.58696 124.38036 -386.86606 0 444700 -387.15306 -387.15306 -9.8973182 -12.000778 -3.6790857 -14.012091 -387.15306 0 444800 -387.1536 -387.1536 -2.1199329 -3.3653529 -1.4673659 -1.5270798 -387.1536 0 444900 -387.1536 -387.1536 0.052626997 -0.067264429 0.160314 0.064831418 -387.1536 0 445000 -387.1536 -387.1536 0.014759973 0.032437739 0.0096771648 0.002165015 -387.1536 0 445100 -387.1536 -387.1536 -3.6410834e-06 6.0690654e-06 -9.0073333e-06 -7.9849822e-06 -387.1536 0 445144 -387.1536 -387.1536 -1.2136339e-08 -1.592952e-08 -9.9196428e-09 -1.0559853e-08 -387.1536 0 Loop time of 0.436908 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.866063581 -387.153600863 -387.153600863 Force two-norm initial, final = 2.92726 2.80979e-11 Force max component initial, final = 2.39306 1.90132e-11 Final line search alpha, max atom move = 1 1.90132e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39676 | 0.39676 | 0.39676 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082564 | 0.0082564 | 0.0082564 | 0.0 | 1.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.12 Other | | 0.03125 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15780 Ave neighs/atom = 136.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445144 -385.17038 -385.17038 4152.4521 5649.599 1352.823 5454.9344 -385.17038 0 445200 -385.73235 -385.73235 -39.565699 -116.16182 5.8957514 -8.4310254 -385.73235 0 445300 -385.73661 -385.73661 5.1399795 5.1600256 3.6875076 6.5724053 -385.73661 0 445400 -385.73662 -385.73662 0.00031641357 0.0034615483 0.0013283501 -0.0038406577 -385.73662 0 445500 -385.73662 -385.73662 1.7752616e-07 -1.0212579e-07 5.8669585e-07 4.8008432e-08 -385.73662 0 445600 -385.73662 -385.73662 6.4439604e-09 4.9514297e-09 8.7328796e-09 5.647572e-09 -385.73662 0 445642 -385.73662 -385.73662 1.4719223e-09 2.7520814e-09 5.2216745e-09 -3.5579889e-09 -385.73662 0 Loop time of 0.460062 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.170384185 -385.736617224 -385.736617224 Force two-norm initial, final = 9.79619 8.95931e-12 Force max component initial, final = 6.7483 6.27416e-12 Final line search alpha, max atom move = 1 6.27416e-12 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41743 | 0.41743 | 0.41743 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088539 | 0.0088539 | 0.0088539 | 0.0 | 1.92 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.11 Other | | 0.03316 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445642 -382.92083 -382.92083 6576.5861 6877.866 2340.052 10511.84 -382.92083 0 445700 -383.98551 -383.98551 644.23549 391.75657 740.54248 800.40742 -383.98551 0 445800 -383.99649 -383.99649 18.819243 -4.0887093 11.124377 49.42206 -383.99649 0 445900 -383.99714 -383.99714 -11.234942 -8.9675382 -18.388672 -6.3486155 -383.99714 0 446000 -383.99715 -383.99715 -0.17893839 -0.1471389 -0.19040871 -0.19926756 -383.99715 0 446100 -383.99715 -383.99715 -1.5205857e-05 -1.668645e-05 -2.7199428e-05 -1.7316918e-06 -383.99715 0 446147 -383.99715 -383.99715 1.921308e-07 4.0314637e-07 -1.0067347e-08 1.8331337e-07 -383.99715 0 Loop time of 0.519818 on 1 procs for 505 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.920826603 -383.997153407 -383.997153407 Force two-norm initial, final = 15.6643 6.74125e-10 Force max component initial, final = 12.6178 4.92815e-10 Final line search alpha, max atom move = 1 4.92815e-10 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47607 | 0.47607 | 0.47607 | 0.0 | 91.58 Neigh | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.08 Comm | 0.0091448 | 0.0091448 | 0.0091448 | 0.0 | 1.76 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.12 Other | | 0.03345 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446147 -382.08758 -382.08758 4896.6881 2746.9032 1351.2208 10591.94 -382.08758 0 446200 -382.8273 -382.8273 564.0029 972.35831 395.37141 324.27898 -382.8273 0 446300 -383.00856 -383.00856 170.33412 235.46416 288.05773 -12.519526 -383.00856 0 446400 -383.02191 -383.02191 -76.97053 -6.0888634 -140.03651 -84.786218 -383.02191 0 446500 -383.02239 -383.02239 -11.841971 -16.131285 1.561084 -20.955711 -383.02239 0 446600 -383.0224 -383.0224 -0.39104187 -0.18110138 -0.63848449 -0.35353973 -383.0224 0 446700 -383.0224 -383.0224 -5.4547076e-05 -0.00072952049 0.00080791549 -0.00024203623 -383.0224 0 446714 -383.0224 -383.0224 -4.172991e-06 2.4326962e-06 -2.0807856e-05 5.856187e-06 -383.0224 0 Loop time of 0.560269 on 1 procs for 567 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.087579319 -383.0223997 -383.0223997 Force two-norm initial, final = 13.6649 5.32149e-08 Force max component initial, final = 12.8676 2.56917e-08 Final line search alpha, max atom move = 1 2.56917e-08 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49045 | 0.49045 | 0.49045 | 0.0 | 87.54 Neigh | 0.020407 | 0.020407 | 0.020407 | 0.0 | 3.64 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 1.96 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.11 Other | | 0.03772 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446714 -382.08335 -382.08335 4063.915 2451.3161 1122.6978 8617.7311 -382.08335 0 446800 -382.40034 -382.40034 -341.67132 -498.764 -293.93423 -232.31573 -382.40034 0 446900 -382.40406 -382.40406 22.843358 -32.776199 36.430387 64.875886 -382.40406 0 447000 -382.40419 -382.40419 1.7010515 -0.73276348 -0.49990746 6.3358255 -382.40419 0 447100 -382.4042 -382.4042 0.17891983 0.47489237 0.41113313 -0.34926601 -382.4042 0 447200 -382.4042 -382.4042 -0.0035155794 0.0042951789 0.025353509 -0.040195426 -382.4042 0 447251 -382.4042 -382.4042 -0.00020384957 0.00023673842 -0.00075056582 -9.77213e-05 -382.4042 0 Loop time of 0.675339 on 1 procs for 537 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.083345283 -382.404195465 -382.404195465 Force two-norm initial, final = 11.2916 1.84881e-06 Force max component initial, final = 10.6361 9.35816e-07 Final line search alpha, max atom move = 1 9.35816e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62302 | 0.62302 | 0.62302 | 0.0 | 92.25 Neigh | 0.0027232 | 0.0027232 | 0.0027232 | 0.0 | 0.40 Comm | 0.011272 | 0.011272 | 0.011272 | 0.0 | 1.67 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.03764 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15032 ave 15032 max 15032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15032 Ave neighs/atom = 129.586 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447251 -381.92695 -381.92695 3023.7824 1493.714 1428.061 6149.5722 -381.92695 0 447300 -382.0995 -382.0995 243.02512 -435.43822 1130.7584 33.755211 -382.0995 0 447400 -382.11486 -382.11486 103.26265 272.75232 42.282816 -5.2471936 -382.11486 0 447500 -382.11726 -382.11726 -24.301057 -24.394679 -38.689058 -9.8194335 -382.11726 0 447600 -382.11742 -382.11742 -2.0493574 -1.9669441 -0.4777263 -3.7034018 -382.11742 0 447700 -382.11746 -382.11746 2.7433055 2.3125199 2.0407435 3.8766532 -382.11746 0 447800 -382.11746 -382.11746 0.087226781 0.036573562 -0.54921472 0.7743215 -382.11746 0 447900 -382.11746 -382.11746 -0.12294865 -0.11819581 -0.18571994 -0.06493018 -382.11746 0 448000 -382.11746 -382.11746 0.0056082845 0.0086743851 0.0041298497 0.0040206186 -382.11746 0 448100 -382.11746 -382.11746 5.3510028e-06 4.3114805e-06 -1.0785074e-05 2.2526602e-05 -382.11746 0 448200 -382.11746 -382.11746 -3.5539335e-09 -5.1442228e-10 -4.9761993e-09 -5.1711791e-09 -382.11746 0 448211 -382.11746 -382.11746 3.9319469e-10 -2.4861652e-08 1.2512739e-08 1.3528497e-08 -382.11746 0 Loop time of 0.891294 on 1 procs for 960 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.926951759 -382.117461974 -382.117461974 Force two-norm initial, final = 8.17367 4.23935e-11 Force max component initial, final = 7.66184 3.124e-11 Final line search alpha, max atom move = 1 3.124e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77293 | 0.77293 | 0.77293 | 0.0 | 86.72 Neigh | 0.032003 | 0.032003 | 0.032003 | 0.0 | 3.59 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 2.12 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.13 Other | | 0.06617 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2241 ave 2241 max 2241 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: 15040 ave 15040 max 15040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15040 Ave neighs/atom = 129.655 Neighbor list builds = 82 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448211 -381.84812 -381.84812 2238.3139 1656.4026 752.16007 4306.379 -381.84812 0 448300 -381.94197 -381.94197 -51.33635 -76.833395 35.865719 -113.04137 -381.94197 0 448400 -381.94544 -381.94544 -5.6530322 24.531652 -0.24184139 -41.248907 -381.94544 0 448500 -381.94565 -381.94565 1.5000662 -3.1950727 0.048755047 7.6465164 -381.94565 0 448600 -381.94565 -381.94565 -0.017994748 0.0025437989 -0.13428064 0.077752596 -381.94565 0 448700 -381.94565 -381.94565 -0.013757583 0.0074038468 -0.018485938 -0.03019066 -381.94565 0 448800 -381.94565 -381.94565 -1.1218569e-05 -3.7649648e-05 7.9371173e-06 -3.9431763e-06 -381.94565 0 448900 -381.94565 -381.94565 4.0471009e-08 7.290576e-08 1.2095128e-07 -7.2444015e-08 -381.94565 0 448996 -381.94565 -381.94565 -6.4449005e-10 -1.6427594e-09 -5.3826892e-09 5.0919784e-09 -381.94565 0 Loop time of 0.679832 on 1 procs for 785 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.848120661 -381.945653482 -381.945653482 Force two-norm initial, final = 5.94172 1.07889e-11 Force max component initial, final = 5.40957 6.79964e-12 Final line search alpha, max atom move = 1 6.79964e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61497 | 0.61497 | 0.61497 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013445 | 0.013445 | 0.013445 | 0.0 | 1.98 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.12 Other | | 0.05041 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448996 -381.65316 -381.65316 2235.3923 2750.5853 858.70673 3096.8848 -381.65316 0 449000 -381.66418 -381.66418 -214.27243 -192.27761 -1894.0661 1443.5264 -381.66418 0 449100 -381.73099 -381.73099 37.811878 -4.6709824 21.843219 96.263397 -381.73099 0 449200 -381.73215 -381.73215 -3.423195 -5.0146169 -0.55075011 -4.704218 -381.73215 0 449300 -381.7322 -381.7322 -0.48696684 -0.43059701 1.8604056 -2.8907091 -381.7322 0 449400 -381.7322 -381.7322 0.0033960576 0.0028787063 0.0086391302 -0.0013296638 -381.7322 0 449500 -381.7322 -381.7322 4.1639795e-05 0.00013640868 -1.5278146e-05 3.7888486e-06 -381.7322 0 449535 -381.7322 -381.7322 -1.7293763e-07 -2.118547e-08 -6.5022264e-07 1.5259523e-07 -381.7322 0 Loop time of 0.470716 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.653160563 -381.732198463 -381.732198463 Force two-norm initial, final = 5.38724 1.28615e-09 Force max component initial, final = 3.91185 8.25485e-10 Final line search alpha, max atom move = 1 8.25485e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4237 | 0.4237 | 0.4237 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091231 | 0.0091231 | 0.0091231 | 0.0 | 1.94 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.13 Other | | 0.03718 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449535 -381.22699 -381.22699 2199.2866 2976.8228 1035.3971 2585.6399 -381.22699 0 449600 -381.33378 -381.33378 -92.854021 -25.884434 15.349333 -268.02696 -381.33378 0 449700 -381.33821 -381.33821 0.83307324 -10.572397 6.5709037 6.5007129 -381.33821 0 449800 -381.33824 -381.33824 0.034090551 -0.32286882 0.089822477 0.335318 -381.33824 0 449900 -381.33824 -381.33824 0.0099593395 0.010019338 0.00059184602 0.019266835 -381.33824 0 450000 -381.33824 -381.33824 -3.0802288e-06 -1.0094797e-05 -4.3013224e-06 5.1554335e-06 -381.33824 0 450100 -381.33824 -381.33824 1.6260715e-08 2.1280565e-08 8.5490426e-09 1.8952538e-08 -381.33824 0 450168 -381.33824 -381.33824 -3.0893548e-09 -2.5544668e-09 6.8019017e-10 -7.3937877e-09 -381.33824 0 Loop time of 0.552669 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.226990795 -381.338242614 -381.338242614 Force two-norm initial, final = 5.25147 1.40012e-11 Force max component initial, final = 3.77978 9.40308e-12 Final line search alpha, max atom move = 1 9.40308e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49893 | 0.49893 | 0.49893 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011398 | 0.011398 | 0.011398 | 0.0 | 2.06 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.12 Other | | 0.04158 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450168 -380.61592 -380.61592 2214.5234 2933.2417 1044.0158 2666.3129 -380.61592 0 450200 -380.76848 -380.76848 505.60234 59.435856 703.66993 753.70123 -380.76848 0 450300 -380.78198 -380.78198 -9.060759 0.42639042 -27.483959 -0.12470847 -380.78198 0 450400 -380.78211 -380.78211 -5.7877133 -8.1999301 -4.2867278 -4.876482 -380.78211 0 450500 -380.78211 -380.78211 -0.003994223 -0.0028016854 -0.0070862284 -0.002094755 -380.78211 0 450600 -380.78211 -380.78211 9.3819209e-05 9.1942953e-05 0.00013228121 5.723346e-05 -380.78211 0 450700 -380.78211 -380.78211 2.5125129e-08 9.3125574e-08 -2.0138661e-08 2.3884761e-09 -380.78211 0 450799 -380.78211 -380.78211 -2.8265197e-09 -1.2700909e-09 1.0362673e-09 -8.2457356e-09 -380.78211 0 Loop time of 0.548216 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.615923181 -380.782111368 -380.782111368 Force two-norm initial, final = 5.41882 1.09719e-11 Force max component initial, final = 3.74135 1.05312e-11 Final line search alpha, max atom move = 1 1.05312e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 2.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.12 Other | | 0.04206 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450799 -379.98631 -379.98631 2284.9449 2961.9363 1146.2563 2746.6421 -379.98631 0 450800 -379.99246 -379.99246 -644.03057 -379.10009 -1170.6885 -382.30316 -379.99246 0 450900 -380.2171 -380.2171 39.968328 42.421279 53.37121 24.112495 -380.2171 0 451000 -380.21896 -380.21896 -1.0817874 -11.007724 17.822836 -10.060474 -380.21896 0 451100 -380.21898 -380.21898 -0.61151543 0.083184922 -0.29436629 -1.6233649 -380.21898 0 451200 -380.21898 -380.21898 -0.062760792 0.036311227 -0.15920691 -0.065386697 -380.21898 0 451300 -380.21898 -380.21898 -0.038621821 -0.015842462 -0.047358332 -0.052664668 -380.21898 0 451400 -380.21898 -380.21898 -0.0054593554 -0.0067435554 0.0071129727 -0.016747483 -380.21898 0 451500 -380.21898 -380.21898 -0.0048323828 -0.0071649539 -0.0021476291 -0.0051845652 -380.21898 0 451600 -380.21898 -380.21898 1.3883566e-07 -1.4790318e-06 -2.382624e-06 4.2781628e-06 -380.21898 0 451622 -380.21898 -380.21898 -2.6781505e-08 -2.9249799e-07 1.2661561e-07 8.5537868e-08 -380.21898 0 Loop time of 0.728541 on 1 procs for 823 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.986313713 -380.218978289 -380.218978289 Force two-norm initial, final = 5.74832 4.32235e-10 Force max component initial, final = 3.79551 3.75867e-10 Final line search alpha, max atom move = 1 3.75867e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6586 | 0.6586 | 0.6586 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014476 | 0.014476 | 0.014476 | 0.0 | 1.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.13 Other | | 0.05439 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451622 -379.49957 -379.49957 1991.2619 2106.1403 916.38559 2951.2597 -379.49957 0 451700 -379.72168 -379.72168 38.31827 28.888432 54.13902 31.927359 -379.72168 0 451800 -379.72442 -379.72442 -0.71892023 -1.9734889 -8.1209298 7.937658 -379.72442 0 451900 -379.72451 -379.72451 -0.56024891 -7.4660713 -0.18659074 5.9719153 -379.72451 0 452000 -379.72452 -379.72452 -0.0052310543 -0.01785818 0.022156032 -0.019991014 -379.72452 0 452100 -379.72452 -379.72452 -5.4849504e-06 2.6073083e-06 3.2467123e-05 -5.1529282e-05 -379.72452 0 452200 -379.72452 -379.72452 -5.4467798e-08 -8.5466459e-08 -4.9606555e-08 -2.833038e-08 -379.72452 0 452242 -379.72452 -379.72452 1.8362287e-09 5.9795871e-09 -2.1596728e-09 1.6887719e-09 -379.72452 0 Loop time of 0.547913 on 1 procs for 620 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.499573321 -379.724516066 -379.724516066 Force two-norm initial, final = 5.29418 1.03276e-11 Force max component initial, final = 3.79665 7.71234e-12 Final line search alpha, max atom move = 1 7.71234e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49209 | 0.49209 | 0.49209 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 2.05 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.13 Other | | 0.04379 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452242 -379.23767 -379.23767 1144.1456 836.00184 559.59337 2036.8416 -379.23767 0 452300 -379.424 -379.424 -24.25574 -121.91562 -89.427362 138.57576 -379.424 0 452400 -379.43088 -379.43088 52.388576 93.048441 36.701412 27.415875 -379.43088 0 452500 -379.43101 -379.43101 -0.42469201 -0.31718548 0.73544534 -1.6923359 -379.43101 0 452600 -379.43101 -379.43101 -0.0030109324 -0.0074380262 -0.0015234756 -7.1295313e-05 -379.43101 0 452700 -379.43101 -379.43101 -4.4533805e-08 -8.1403954e-07 6.8004328e-08 6.124338e-07 -379.43101 0 452800 -379.43101 -379.43101 3.0324655e-08 6.1872459e-08 1.1854791e-08 1.7246714e-08 -379.43101 0 452870 -379.43101 -379.43101 -8.6293539e-09 -1.1616365e-08 -1.8415585e-09 -1.2430138e-08 -379.43101 0 Loop time of 0.548337 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.237670935 -379.431008617 -379.431008617 Force two-norm initial, final = 3.61237 2.21769e-11 Force max component initial, final = 2.62949 1.60478e-11 Final line search alpha, max atom move = 1 1.60478e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49547 | 0.49547 | 0.49547 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 2.01 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.12 Other | | 0.04107 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452870 -379.14273 -379.14273 107.50341 -294.32488 -2.2623498 619.09747 -379.14273 0 452900 -379.3376 -379.3376 -260.91037 -240.57748 -609.5625 67.408872 -379.3376 0 453000 -379.36809 -379.36809 -11.320307 17.361842 -18.854794 -32.467968 -379.36809 0 453100 -379.36904 -379.36904 -0.2229368 3.4250819 -4.6834133 0.58952097 -379.36904 0 453200 -379.36907 -379.36907 0.11942772 -0.12122128 -0.27095592 0.75046035 -379.36907 0 453300 -379.36907 -379.36907 -0.027522448 -0.03915094 -0.029025212 -0.014391191 -379.36907 0 453400 -379.36907 -379.36907 -0.00078970288 -0.00028557405 -0.00054151554 -0.0015420191 -379.36907 0 453500 -379.36907 -379.36907 -5.4828986e-07 -1.773476e-06 4.0075676e-07 -2.7215035e-07 -379.36907 0 453600 -379.36907 -379.36907 -6.0536061e-10 -9.390007e-09 6.1011716e-09 1.4727535e-09 -379.36907 0 453625 -379.36907 -379.36907 -3.1715557e-10 8.6824715e-10 -1.0574616e-09 -7.6225222e-10 -379.36907 0 Loop time of 0.646109 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.142727481 -379.369068087 -379.369068087 Force two-norm initial, final = 2.19667 3.45459e-12 Force max component initial, final = 0.80016 1.36625e-12 Final line search alpha, max atom move = 1 1.36625e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58394 | 0.58394 | 0.58394 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012897 | 0.012897 | 0.012897 | 0.0 | 2.00 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.12 Other | | 0.04833 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453625 -379.36493 -379.36493 -357.80499 -784.4406 -113.06491 -175.90947 -379.36493 0 453700 -379.51971 -379.51971 219.31641 281.11128 148.11597 228.72198 -379.51971 0 453800 -379.52283 -379.52283 -109.37492 -220.1365 -121.35583 13.367556 -379.52283 0 453900 -379.52295 -379.52295 1.6935169 2.0509211 0.76117525 2.2684544 -379.52295 0 454000 -379.52296 -379.52296 0.099022966 0.12109831 0.11232384 0.063646747 -379.52296 0 454100 -379.52296 -379.52296 0.026114572 0.021219155 0.00695276 0.050171801 -379.52296 0 454200 -379.52296 -379.52296 0.035377799 0.044889051 0.038845883 0.022398463 -379.52296 0 454300 -379.52296 -379.52296 0.0021664063 0.0014231692 -0.00075831999 0.0058343698 -379.52296 0 454329 -379.52296 -379.52296 -0.000903259 0.017160043 -0.017908151 -0.0019616693 -379.52296 0 Loop time of 0.613991 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.364929544 -379.522955577 -379.522955577 Force two-norm initial, final = 2.05482 3.22778e-05 Force max component initial, final = 1.01309 2.31153e-05 Final line search alpha, max atom move = 1 2.31153e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55476 | 0.55476 | 0.55476 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012112 | 0.012112 | 0.012112 | 0.0 | 1.97 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.04623 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454329 -379.65387 -379.65387 -1292.376 -2077.4062 -335.25162 -1464.4703 -379.65387 0 454400 -379.83409 -379.83409 -50.719033 -67.904109 17.449347 -101.70234 -379.83409 0 454500 -379.83444 -379.83444 1.0881646 1.0240381 3.613274 -1.3728182 -379.83444 0 454600 -379.83444 -379.83444 0.14598203 0.15228261 -0.10001285 0.38567633 -379.83444 0 454700 -379.83444 -379.83444 0.0089427599 0.0098167577 0.0073605664 0.0096509555 -379.83444 0 454800 -379.83444 -379.83444 -2.6447967e-09 -5.2169404e-10 2.1360468e-08 -2.8773164e-08 -379.83444 0 454849 -379.83444 -379.83444 -5.327643e-09 -9.0446205e-08 4.1705197e-09 7.0292757e-08 -379.83444 0 Loop time of 0.458556 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.653865627 -379.834437839 -379.834437839 Force two-norm initial, final = 3.68897 1.48783e-10 Force max component initial, final = 2.68094 1.16431e-10 Final line search alpha, max atom move = 1 1.16431e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41451 | 0.41451 | 0.41451 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094695 | 0.0094695 | 0.0094695 | 0.0 | 2.07 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.12 Other | | 0.03393 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454849 -380.11869 -380.11869 -1442.2747 -1786.2457 -687.7622 -1852.8161 -380.11869 0 454900 -380.29422 -380.29422 -181.06209 -17.287363 -275.31534 -250.58357 -380.29422 0 455000 -380.3032 -380.3032 107.57119 177.89263 33.10514 111.71581 -380.3032 0 455100 -380.30373 -380.30373 -0.054400823 -0.41984042 0.028922137 0.22771582 -380.30373 0 455200 -380.30373 -380.30373 -0.0083937479 0.0026210358 -0.022651887 -0.0051503925 -380.30373 0 455300 -380.30373 -380.30373 -1.6401225e-07 -1.1815158e-05 5.0375671e-05 -3.905255e-05 -380.30373 0 455400 -380.30373 -380.30373 2.3401106e-08 3.6076577e-08 -4.468909e-09 3.8595651e-08 -380.30373 0 455429 -380.30373 -380.30373 6.547893e-09 1.0947812e-08 3.0389444e-09 5.6569226e-09 -380.30373 0 Loop time of 0.496451 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.118685367 -380.3037311 -380.3037311 Force two-norm initial, final = 3.70137 2.52429e-11 Force max component initial, final = 2.38256 1.40182e-11 Final line search alpha, max atom move = 1 1.40182e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44808 | 0.44808 | 0.44808 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010192 | 0.010192 | 0.010192 | 0.0 | 2.05 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.03747 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455429 -380.66585 -380.66585 -2068.3756 -2577.0464 -1000.2907 -2627.7898 -380.66585 0 455500 -380.86887 -380.86887 2.7103525 229.90575 45.248977 -267.02367 -380.86887 0 455600 -380.88559 -380.88559 25.813331 39.464883 8.2690213 29.706087 -380.88559 0 455700 -380.88575 -380.88575 9.5889721 3.9036804 12.590197 12.273039 -380.88575 0 455800 -380.88576 -380.88576 -0.076254469 -0.09045257 0.23176806 -0.37007889 -380.88576 0 455900 -380.88576 -380.88576 -0.0003907408 -0.00032573992 -0.0014674703 0.00062098776 -380.88576 0 456000 -380.88576 -380.88576 -9.1604486e-05 -7.2899576e-05 -6.1749294e-05 -0.00014016459 -380.88576 0 456100 -380.88576 -380.88576 -4.8651073e-07 4.9328549e-07 -8.1028247e-07 -1.1425352e-06 -380.88576 0 456200 -380.88576 -380.88576 9.0373094e-10 3.7679753e-09 8.3318528e-09 -9.3886352e-09 -380.88576 0 456216 -380.88576 -380.88576 -6.427373e-09 -5.1999247e-09 -7.1957049e-09 -6.8864894e-09 -380.88576 0 Loop time of 0.704317 on 1 procs for 787 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.66584937 -380.885759365 -380.885759365 Force two-norm initial, final = 5.02629 1.72457e-11 Force max component initial, final = 3.36311 9.15295e-12 Final line search alpha, max atom move = 1 9.15295e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6209 | 0.6209 | 0.6209 | 0.0 | 88.16 Neigh | 0.017423 | 0.017423 | 0.017423 | 0.0 | 2.47 Comm | 0.014048 | 0.014048 | 0.014048 | 0.0 | 1.99 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.12 Other | | 0.05093 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 128.414 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456216 -381.29943 -381.29943 -1893.52 -2236.9222 -1090.0824 -2353.5554 -381.29943 0 456300 -381.55807 -381.55807 78.010226 84.693508 38.716338 110.62083 -381.55807 0 456400 -381.57408 -381.57408 16.338688 39.34814 12.570412 -2.9024865 -381.57408 0 456500 -381.57427 -381.57427 0.5860747 -1.0021393 2.448555 0.31180842 -381.57427 0 456600 -381.57427 -381.57427 -1.8140445 -1.6758872 -1.4262551 -2.3399911 -381.57427 0 456700 -381.57427 -381.57427 -0.0093258914 -0.0040209094 -0.015511599 -0.0084451655 -381.57427 0 456744 -381.57427 -381.57427 -0.0034761157 -0.0036948504 -0.0033652901 -0.0033682066 -381.57427 0 Loop time of 0.469899 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.29943005 -381.574272262 -381.574272262 Force two-norm initial, final = 4.45852 9.59223e-06 Force max component initial, final = 2.99252 4.66356e-06 Final line search alpha, max atom move = 1 4.66356e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40977 | 0.40977 | 0.40977 | 0.0 | 87.20 Neigh | 0.015661 | 0.015661 | 0.015661 | 0.0 | 3.33 Comm | 0.010005 | 0.010005 | 0.010005 | 0.0 | 2.13 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.03382 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456744 -381.9413 -381.9413 -1883.2484 -2326.1055 -943.61426 -2380.0254 -381.9413 0 456800 -384.00586 -384.00586 1390.8458 -40.698231 2998.9997 1214.2359 -384.00586 0 456900 -384.7963 -384.7963 -248.10835 325.74163 -376.81709 -693.24959 -384.7963 0 457000 -384.86686 -384.86686 -109.21084 -93.755154 -130.47289 -103.40449 -384.86686 0 457100 -384.86726 -384.86726 0.45650999 0.5798727 0.48884141 0.30081585 -384.86726 0 457200 -384.86726 -384.86726 0.0017037802 0.013771249 -0.010370966 0.0017110577 -384.86726 0 457300 -384.86726 -384.86726 2.5498305e-05 1.3110975e-05 2.1399878e-05 4.1984061e-05 -384.86726 0 457302 -384.86726 -384.86726 7.1959267e-07 -4.0680629e-07 2.291073e-06 2.7451134e-07 -384.86726 0 Loop time of 0.490603 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.941299321 -384.867257393 -384.867257393 Force two-norm initial, final = 4.42868 4.07755e-09 Force max component initial, final = 3.0059 2.81177e-09 Final line search alpha, max atom move = 1 2.81177e-09 Iterations, force evaluations = 558 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44177 | 0.44177 | 0.44177 | 0.0 | 90.05 Neigh | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 0.47 Comm | 0.0097566 | 0.0097566 | 0.0097566 | 0.0 | 1.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.12 Other | | 0.03606 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457302 -385.15292 -385.15292 -1727.8753 -2550.4883 -965.57663 -1667.5608 -385.15292 0 457400 -385.22409 -385.22409 -62.084352 -30.258072 -111.74746 -44.247523 -385.22409 0 457500 -385.22415 -385.22415 -0.033565874 -0.24292017 0.52842456 -0.38620202 -385.22415 0 457554 -385.22415 -385.22415 0.0018426322 0.0020720798 0.0021963451 0.0012594716 -385.22415 0 Loop time of 0.226982 on 1 procs for 252 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.152922609 -385.224145817 -385.224145817 Force two-norm initial, final = 4.01481 5.02396e-06 Force max component initial, final = 3.13915 2.69555e-06 Final line search alpha, max atom move = 1 2.69555e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20608 | 0.20608 | 0.20608 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043695 | 0.0043695 | 0.0043695 | 0.0 | 1.93 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.11 Other | | 0.01624 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15200 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15200 Ave neighs/atom = 131.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457554 -385.36554 -385.36554 -1539.0722 -2076.5864 -589.9902 -1950.64 -385.36554 0 457600 -385.42731 -385.42731 -21.754556 -194.4351 -339.32763 468.49906 -385.42731 0 457700 -385.42817 -385.42817 -0.085227749 -0.37602895 -0.09727714 0.21762285 -385.42817 0 457800 -385.42817 -385.42817 -0.48068307 -0.11615512 -1.1833857 -0.14250843 -385.42817 0 457900 -385.42817 -385.42817 -0.059377219 0.082134051 -0.056525763 -0.20373994 -385.42817 0 458000 -385.42817 -385.42817 -0.026349843 -0.0098525585 -0.019975928 -0.049221041 -385.42817 0 458053 -385.42817 -385.42817 0.022364718 0.010561123 0.026637745 0.029895287 -385.42817 0 Loop time of 0.434097 on 1 procs for 499 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.365543011 -385.428169711 -385.428169711 Force two-norm initial, final = 3.64636 5.2985e-05 Force max component initial, final = 2.54896 3.66692e-05 Final line search alpha, max atom move = 1 3.66692e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39266 | 0.39266 | 0.39266 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085616 | 0.0085616 | 0.0085616 | 0.0 | 1.97 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.12 Other | | 0.03225 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458053 -385.52993 -385.52993 -1111.6966 -1252.3644 -521.423 -1561.3024 -385.52993 0 458100 -385.59652 -385.59652 9.3805588 0.31986077 -24.545485 52.3673 -385.59652 0 458200 -385.5974 -385.5974 -2.5512179 -8.0367193 5.0460633 -4.6629978 -385.5974 0 458300 -385.5974 -385.5974 -0.051604173 -0.13815133 -0.1682848 0.15162361 -385.5974 0 458400 -385.5974 -385.5974 -0.0036744313 -0.0055151795 -0.010145934 0.0046378198 -385.5974 0 458500 -385.5974 -385.5974 -5.542528e-07 -7.4105661e-07 -4.4409405e-07 -4.7760776e-07 -385.5974 0 458600 -385.5974 -385.5974 -3.4628009e-09 -3.9272287e-09 -7.0839219e-09 6.2274786e-10 -385.5974 0 458630 -385.5974 -385.5974 -2.1545891e-09 -2.8186074e-09 -4.6099288e-10 -3.184167e-09 -385.5974 0 Loop time of 0.526872 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.529928942 -385.597400099 -385.597400099 Force two-norm initial, final = 2.64609 6.46606e-12 Force max component initial, final = 1.91085 3.89629e-12 Final line search alpha, max atom move = 1 3.89629e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47818 | 0.47818 | 0.47818 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010014 | 0.010014 | 0.010014 | 0.0 | 1.90 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.12 Other | | 0.03793 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15236 ave 15236 max 15236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15236 Ave neighs/atom = 131.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458630 -385.77224 -385.77224 -975.45761 -598.76986 -443.53455 -1884.0684 -385.77224 0 458700 -385.89333 -385.89333 10.790623 8.7050861 11.064373 12.602411 -385.89333 0 458800 -385.89355 -385.89355 -2.031644 -1.4551374 -4.5846588 -0.055135763 -385.89355 0 458900 -385.89355 -385.89355 -0.28545465 -0.039331681 -1.0878587 0.2708264 -385.89355 0 459000 -385.89355 -385.89355 -0.00035036247 -0.0014112435 -0.00017099247 0.00053114852 -385.89355 0 459100 -385.89355 -385.89355 -1.7069182e-08 -1.0305188e-08 -2.6116865e-08 -1.4785493e-08 -385.89355 0 459158 -385.89355 -385.89355 2.418816e-09 -1.7360282e-10 3.7998471e-10 7.0500662e-09 -385.89355 0 Loop time of 0.457938 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.772237543 -385.893553676 -385.893553676 Force two-norm initial, final = 2.61961 9.82153e-12 Force max component initial, final = 2.29882 8.61347e-12 Final line search alpha, max atom move = 1 8.61347e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41515 | 0.41515 | 0.41515 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009073 | 0.009073 | 0.009073 | 0.0 | 1.98 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.12 Other | | 0.03306 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459158 -386.18627 -386.18627 -1091.8188 -348.89678 -193.75761 -2732.802 -386.18627 0 459200 -386.38921 -386.38921 18.204714 -357.01636 435.58251 -23.952008 -386.38921 0 459300 -386.40991 -386.40991 -2.6376057 -10.736939 1.0730649 1.7510567 -386.40991 0 459400 -386.40996 -386.40996 -0.36861288 -0.89130746 -0.19682264 -0.017708533 -386.40996 0 459500 -386.40996 -386.40996 -0.010027763 -0.011397399 -0.0036751411 -0.015010748 -386.40996 0 459600 -386.40996 -386.40996 3.5207792e-07 -1.3870059e-05 5.1033657e-06 9.8229267e-06 -386.40996 0 459700 -386.40996 -386.40996 -1.8979425e-08 -2.8287598e-08 9.5931657e-09 -3.8243844e-08 -386.40996 0 459717 -386.40996 -386.40996 -7.3832624e-09 -1.6275615e-08 -1.154347e-08 5.6692976e-09 -386.40996 0 Loop time of 0.506411 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.186266325 -386.409962272 -386.409962272 Force two-norm initial, final = 3.51363 2.51701e-11 Force max component initial, final = 3.31884 1.96155e-11 Final line search alpha, max atom move = 1 1.96155e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45058 | 0.45058 | 0.45058 | 0.0 | 88.98 Neigh | 0.0099223 | 0.0099223 | 0.0099223 | 0.0 | 1.96 Comm | 0.0099909 | 0.0099909 | 0.0099909 | 0.0 | 1.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.13 Other | | 0.03514 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15500 ave 15500 max 15500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15500 Ave neighs/atom = 133.621 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459717 -386.69021 -386.69021 -693.33858 1605.6405 -408.17786 -3277.4784 -386.69021 0 459800 -387.28409 -387.28409 -128.16916 -156.72124 -110.03145 -117.75479 -387.28409 0 459900 -387.32085 -387.32085 -102.55141 -249.52423 5.4245858 -63.554586 -387.32085 0 460000 -387.32202 -387.32202 5.7729261 5.2819215 -1.7957218 13.832579 -387.32202 0 460096 -387.32202 -387.32202 0.016808722 0.018262061 0.010659741 0.021504364 -387.32202 0 Loop time of 0.345643 on 1 procs for 379 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.690207022 -387.322020405 -387.322020405 Force two-norm initial, final = 4.58841 3.62915e-05 Force max component initial, final = 3.95599 2.61493e-05 Final line search alpha, max atom move = 1 2.61493e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31292 | 0.31292 | 0.31292 | 0.0 | 90.53 Neigh | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.35 Comm | 0.0065348 | 0.0065348 | 0.0065348 | 0.0 | 1.89 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.12 Other | | 0.02451 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15772 ave 15772 max 15772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15772 Ave neighs/atom = 135.966 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460096 -387.49738 -387.49738 -388.16373 998.27595 -133.90619 -2028.8609 -387.49738 0 460100 -387.70106 -387.70106 7447.5459 3695.5987 10322.781 8324.2582 -387.70106 0 460200 -387.83076 -387.83076 -6.5083248 -39.412735 16.765851 3.1219099 -387.83076 0 460300 -387.83086 -387.83086 -0.020783001 -0.01511883 -0.12292082 0.075690646 -387.83086 0 460400 -387.83086 -387.83086 3.5627082e-05 7.4278298e-05 3.6729752e-06 2.8929973e-05 -387.83086 0 460490 -387.83086 -387.83086 -1.3184735e-09 -2.5495158e-09 -5.1051093e-10 -8.9539381e-10 -387.83086 0 Loop time of 0.361128 on 1 procs for 394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.497383081 -387.830857562 -387.830857562 Force two-norm initial, final = 3.14064 3.8439e-12 Force max component initial, final = 2.4231 3.03253e-12 Final line search alpha, max atom move = 1 3.03253e-12 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32381 | 0.32381 | 0.32381 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010304 | 0.010304 | 0.010304 | 0.0 | 2.85 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.12 Other | | 0.02647 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 135.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460490 -386.49957 -386.49957 2318.3786 2750.5512 1416.3517 2788.2329 -386.49957 0 460500 -386.79323 -386.79323 -121.58166 -408.08142 1872.5593 -1829.2228 -386.79323 0 460600 -386.81892 -386.81892 -3.2133779 -6.2551486 -1.1932785 -2.1917065 -386.81892 0 460700 -386.81901 -386.81901 -0.061403875 -0.53738496 -0.57569916 0.92887249 -386.81901 0 460800 -386.81901 -386.81901 -0.018340439 -0.039122933 -0.022640776 0.0067423921 -386.81901 0 460900 -386.81901 -386.81901 -1.7839674e-09 -1.4004103e-09 -5.9733632e-08 5.578214e-08 -386.81901 0 460984 -386.81901 -386.81901 -1.7013345e-09 -4.1624719e-09 2.4376493e-10 -1.1852966e-09 -386.81901 0 Loop time of 0.452757 on 1 procs for 494 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.499573939 -386.819011023 -386.819011023 Force two-norm initial, final = 5.25217 5.45811e-12 Force max component initial, final = 3.32341 4.98122e-12 Final line search alpha, max atom move = 1 4.98122e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41288 | 0.41288 | 0.41288 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082884 | 0.0082884 | 0.0082884 | 0.0 | 1.83 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.11 Other | | 0.03097 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15816 ave 15816 max 15816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15816 Ave neighs/atom = 136.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460984 -384.23302 -384.23302 6670.0848 7602.0579 3258.2912 9149.9054 -384.23302 0 461000 -384.85503 -384.85503 -2656.5612 -2310.573 -3611.446 -2047.6645 -384.85503 0 461100 -385.00211 -385.00211 -6.0288463 -15.237812 -15.438268 12.589541 -385.00211 0 461200 -385.00245 -385.00245 -0.45797942 2.8104178 -0.88758514 -3.2967709 -385.00245 0 461300 -385.00245 -385.00245 0.072578554 0.24992495 0.53170585 -0.56389514 -385.00245 0 461400 -385.00245 -385.00245 0.0012792938 0.0028384822 -0.00094843858 0.0019478378 -385.00245 0 461500 -385.00245 -385.00245 3.8791192e-06 -9.6818731e-06 -1.4993868e-05 3.6313099e-05 -385.00245 0 461528 -385.00245 -385.00245 6.582159e-07 7.2223687e-07 7.0461922e-07 5.477916e-07 -385.00245 0 Loop time of 0.501731 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.233015468 -385.002451199 -385.002451199 Force two-norm initial, final = 15.0004 1.68704e-09 Force max component initial, final = 10.9358 8.73569e-10 Final line search alpha, max atom move = 1 8.73569e-10 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45611 | 0.45611 | 0.45611 | 0.0 | 90.91 Neigh | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.27 Comm | 0.0092802 | 0.0092802 | 0.0092802 | 0.0 | 1.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.11 Other | | 0.03432 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461528 -382.58496 -382.58496 6578.5221 5143.2419 3017.6211 11574.703 -382.58496 0 461600 -383.56468 -383.56468 -18.789432 -72.133228 -30.022641 45.787572 -383.56468 0 461700 -383.59372 -383.59372 -79.560167 -16.25292 -81.058804 -141.36878 -383.59372 0 461800 -383.63983 -383.63983 -57.965801 -51.294655 -46.104157 -76.49859 -383.63983 0 461900 -383.64033 -383.64033 4.8749519 2.4908578 6.8997963 5.2342016 -383.64033 0 462000 -383.64033 -383.64033 0.004627001 0.0094076335 0.0022385796 0.0022347897 -383.64033 0 462048 -383.64033 -383.64033 0.0062758939 0.0052745335 0.0041146768 0.0094384714 -383.64033 0 Loop time of 0.484484 on 1 procs for 520 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.584963188 -383.640329887 -383.640329887 Force two-norm initial, final = 16.0112 1.43137e-05 Force max component initial, final = 13.9571 1.1299e-05 Final line search alpha, max atom move = 1 1.1299e-05 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42874 | 0.42874 | 0.42874 | 0.0 | 88.49 Neigh | 0.011221 | 0.011221 | 0.011221 | 0.0 | 2.32 Comm | 0.0098073 | 0.0098073 | 0.0098073 | 0.0 | 2.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.11 Other | | 0.03409 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15236 ave 15236 max 15236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15236 Ave neighs/atom = 131.345 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462048 -382.54168 -382.54168 4104.7822 2394.3635 1513.6892 8406.294 -382.54168 0 462100 -382.87295 -382.87295 -56.130693 35.16334 126.77377 -330.32918 -382.87295 0 462200 -382.88533 -382.88533 13.247335 2.8918494 12.163955 24.686201 -382.88533 0 462300 -382.88588 -382.88588 -4.9676136 -6.6766623 -5.0764319 -3.1497467 -382.88588 0 462400 -382.88588 -382.88588 -0.11073613 -0.056337973 -0.22363031 -0.052240112 -382.88588 0 462500 -382.88588 -382.88588 -0.014448183 -0.014187416 -0.013670904 -0.015486229 -382.88588 0 462600 -382.88588 -382.88588 -4.9191822e-06 1.1843447e-05 -4.4170331e-05 1.7569337e-05 -382.88588 0 462700 -382.88588 -382.88588 9.3543706e-08 1.1369041e-07 5.9328589e-08 1.0761212e-07 -382.88588 0 462709 -382.88588 -382.88588 1.2907201e-07 1.1453775e-07 1.1303917e-07 1.5963912e-07 -382.88588 0 Loop time of 0.599012 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.541677573 -382.885883415 -382.885883415 Force two-norm initial, final = 11.072 3.10149e-10 Force max component initial, final = 10.3251 1.95808e-10 Final line search alpha, max atom move = 1 1.95808e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52746 | 0.52746 | 0.52746 | 0.0 | 88.06 Neigh | 0.014967 | 0.014967 | 0.014967 | 0.0 | 2.50 Comm | 0.01226 | 0.01226 | 0.01226 | 0.0 | 2.05 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.12 Other | | 0.04348 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15008 ave 15008 max 15008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15008 Ave neighs/atom = 129.379 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462709 -382.19564 -382.19564 3698.1761 2224.3096 1460.6502 7409.5684 -382.19564 0 462800 -382.46936 -382.46936 99.816514 60.045648 209.13604 30.267851 -382.46936 0 462900 -382.47248 -382.47248 -3.7542849 -16.608796 21.004066 -15.658125 -382.47248 0 463000 -382.47252 -382.47252 -0.71906246 -0.12715128 -2.5538265 0.52379044 -382.47252 0 463100 -382.47252 -382.47252 0.20863027 0.19045314 0.23481082 0.20062686 -382.47252 0 463200 -382.47252 -382.47252 -9.5485415e-05 0.0059965149 0.031073557 -0.037356528 -382.47252 0 463233 -382.47252 -382.47252 0.035610041 0.031996579 0.040935009 0.033898534 -382.47252 0 Loop time of 0.498101 on 1 procs for 524 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.195635802 -382.472517098 -382.472517098 Force two-norm initial, final = 9.87814 7.8471e-05 Force max component initial, final = 9.1744 5.11033e-05 Final line search alpha, max atom move = 1 5.11033e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42583 | 0.42583 | 0.42583 | 0.0 | 85.49 Neigh | 0.024963 | 0.024963 | 0.024963 | 0.0 | 5.01 Comm | 0.010861 | 0.010861 | 0.010861 | 0.0 | 2.18 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.11 Other | | 0.0358 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463233 -382.07332 -382.07332 2604.9127 1575.8382 827.53967 5411.3601 -382.07332 0 463300 -382.2537 -382.2537 1.5521638 114.92275 148.95318 -259.21943 -382.2537 0 463400 -382.26487 -382.26487 -22.6072 -14.923467 -28.943971 -23.954161 -382.26487 0 463500 -382.26574 -382.26574 -3.3566003 -1.5807714 -2.4234069 -6.0656224 -382.26574 0 463600 -382.26574 -382.26574 -0.0041623217 0.023601862 0.19445249 -0.23054131 -382.26574 0 463700 -382.26574 -382.26574 -3.5892113e-05 -0.00023382191 -5.3515939e-06 0.00013149717 -382.26574 0 463800 -382.26574 -382.26574 5.5069568e-08 1.2958089e-07 -1.8042353e-08 5.3670172e-08 -382.26574 0 463832 -382.26574 -382.26574 -9.8454993e-08 -1.3378571e-07 -9.3384313e-08 -6.8194957e-08 -382.26574 0 Loop time of 0.545872 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.073320493 -382.265738549 -382.265738549 Force two-norm initial, final = 7.1861 2.2514e-10 Force max component initial, final = 6.75155 1.68093e-10 Final line search alpha, max atom move = 1 1.68093e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47575 | 0.47575 | 0.47575 | 0.0 | 87.15 Neigh | 0.019383 | 0.019383 | 0.019383 | 0.0 | 3.55 Comm | 0.011538 | 0.011538 | 0.011538 | 0.0 | 2.11 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.12 Other | | 0.03842 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 128.655 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463832 -381.95931 -381.95931 2398.5399 2615.2055 822.86757 3757.5467 -381.95931 0 463900 -382.04484 -382.04484 87.206566 171.19932 -62.354838 152.77521 -382.04484 0 464000 -382.0476 -382.0476 8.8822234 39.734579 -15.586919 2.4990104 -382.0476 0 464100 -382.04776 -382.04776 -7.0099338 -17.361746 -9.6849614 6.016906 -382.04776 0 464200 -382.04777 -382.04777 0.16208714 0.17710771 0.1178184 0.19133531 -382.04777 0 464300 -382.04777 -382.04777 0.001114192 0.00095118525 -0.00029731547 0.0026887063 -382.04777 0 464395 -382.04777 -382.04777 -4.554222e-07 -1.6276939e-05 -9.5562351e-07 1.5866296e-05 -382.04777 0 Loop time of 0.480094 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.95931173 -382.047769172 -382.047769172 Force two-norm initial, final = 5.89576 2.91579e-08 Force max component initial, final = 4.72277 2.05336e-08 Final line search alpha, max atom move = 1 2.05336e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43458 | 0.43458 | 0.43458 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094635 | 0.0094635 | 0.0094635 | 0.0 | 1.97 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.12 Other | | 0.0354 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 128.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464395 -381.56594 -381.56594 2267.1147 2623.5494 1176.7082 3001.0864 -381.56594 0 464400 -381.60632 -381.60632 -2585.2527 -2656.7749 -3026.7537 -2072.2295 -381.60632 0 464500 -381.67605 -381.67605 -267.76018 -364.6419 118.30052 -556.93916 -381.67605 0 464600 -381.6787 -381.6787 14.588783 -4.8633501 22.038143 26.591557 -381.6787 0 464700 -381.67873 -381.67873 -2.8144059 -6.7360881 -1.4895097 -0.21761975 -381.67873 0 464800 -381.67873 -381.67873 -1.081953 -1.0665101 -1.0646094 -1.1147394 -381.67873 0 464900 -381.67873 -381.67873 6.2714993e-05 7.1020931e-05 6.5330858e-05 5.1793191e-05 -381.67873 0 465000 -381.67873 -381.67873 -9.3445957e-09 -2.1406172e-08 1.9554587e-08 -2.6182202e-08 -381.67873 0 465058 -381.67873 -381.67873 7.8422438e-09 1.1845895e-09 5.6064122e-09 1.673573e-08 -381.67873 0 Loop time of 0.580919 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.565940001 -381.678726818 -381.678726818 Force two-norm initial, final = 5.30982 2.47938e-11 Force max component initial, final = 3.79157 2.11717e-11 Final line search alpha, max atom move = 1 2.11717e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52392 | 0.52392 | 0.52392 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011715 | 0.011715 | 0.011715 | 0.0 | 2.02 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.04445 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465058 -380.97117 -380.97117 1981.0136 2523.4442 1082.1237 2337.4727 -380.97117 0 465100 -381.1068 -381.1068 -61.155791 226.70126 -453.76947 43.600834 -381.1068 0 465200 -381.11756 -381.11756 31.240772 31.633574 93.690713 -31.601972 -381.11756 0 465300 -381.11833 -381.11833 0.63518469 0.7488154 0.081762048 1.0749766 -381.11833 0 465400 -381.11833 -381.11833 0.18680861 0.21469323 0.015574122 0.33015847 -381.11833 0 465500 -381.11833 -381.11833 -0.11070096 0.0047815635 -0.06799377 -0.26889066 -381.11833 0 465600 -381.11833 -381.11833 0.016331152 0.034990288 -0.0080601096 0.022063276 -381.11833 0 465700 -381.11833 -381.11833 -0.013607664 -0.0051714278 0.055853186 -0.091504749 -381.11833 0 465800 -381.11833 -381.11833 7.7017362e-05 -0.0019360695 -0.0010951983 0.0032623199 -381.11833 0 465900 -381.11833 -381.11833 -2.1130179e-08 -8.0467449e-08 -1.5080648e-07 1.6788339e-07 -381.11833 0 465999 -381.11833 -381.11833 -7.8532933e-09 -4.7397357e-09 -1.2782935e-08 -6.0372096e-09 -381.11833 0 Loop time of 0.820642 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.971170143 -381.118329245 -381.118329245 Force two-norm initial, final = 4.7544 2.09976e-11 Force max component initial, final = 3.2052 1.62963e-11 Final line search alpha, max atom move = 1 1.62963e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7405 | 0.7405 | 0.7405 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016599 | 0.016599 | 0.016599 | 0.0 | 2.02 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.12 Other | | 0.06234 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465999 -380.29118 -380.29118 2635.66 3483.641 1167.8119 3255.527 -380.29118 0 466000 -380.29905 -380.29905 -660.0445 -304.84512 -1363.4531 -311.83527 -380.29905 0 466100 -380.522 -380.522 -18.782397 -39.43924 51.008592 -67.916543 -380.522 0 466200 -380.524 -380.524 2.069146 -5.6072565 -3.1637101 14.978405 -380.524 0 466300 -380.52403 -380.52403 -0.54322193 -0.7406818 -0.89252052 0.0035365366 -380.52403 0 466400 -380.52403 -380.52403 0.067488181 0.096099524 0.063562625 0.042802393 -380.52403 0 466500 -380.52403 -380.52403 5.7615702e-05 3.7128641e-05 9.0731493e-05 4.4986972e-05 -380.52403 0 466600 -380.52403 -380.52403 8.2188711e-07 1.034031e-08 1.9959204e-06 4.5940061e-07 -380.52403 0 466664 -380.52403 -380.52403 5.9180176e-10 -1.837114e-09 -2.3072772e-09 5.9197965e-09 -380.52403 0 Loop time of 0.586799 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.291175902 -380.524031705 -380.524031705 Force two-norm initial, final = 6.56137 1.39257e-11 Force max component initial, final = 4.4436 7.56338e-12 Final line search alpha, max atom move = 1 7.56338e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52833 | 0.52833 | 0.52833 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011813 | 0.011813 | 0.011813 | 0.0 | 2.01 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.14 Other | | 0.04572 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466664 -379.78591 -379.78591 1967.7511 2046.1337 811.04039 3046.0792 -379.78591 0 466700 -379.99215 -379.99215 33.389191 -369.33167 38.035316 431.46392 -379.99215 0 466800 -380.00755 -380.00755 7.1672798 11.578679 5.7277999 4.1953605 -380.00755 0 466900 -380.00758 -380.00758 0.015653295 0.018839103 0.048277651 -0.020156868 -380.00758 0 467000 -380.00758 -380.00758 -0.00024132268 -0.00028233303 -0.00037191172 -6.9723302e-05 -380.00758 0 467100 -380.00758 -380.00758 -1.3807712e-09 1.8611688e-09 9.7066801e-09 -1.5710163e-08 -380.00758 0 467143 -380.00758 -380.00758 -2.549999e-09 -3.0048711e-09 -8.7440105e-09 4.0988847e-09 -380.00758 0 Loop time of 0.402452 on 1 procs for 479 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.785910003 -380.007576653 -380.007576653 Force two-norm initial, final = 5.28885 1.43554e-11 Force max component initial, final = 3.90506 1.12522e-11 Final line search alpha, max atom move = 1 1.12522e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36213 | 0.36213 | 0.36213 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081902 | 0.0081902 | 0.0081902 | 0.0 | 2.04 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.03156 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467143 -379.48091 -379.48091 1635.5413 1588.9453 642.89341 2674.7852 -379.48091 0 467200 -379.67883 -379.67883 109.50956 93.056246 246.2257 -10.753264 -379.67883 0 467300 -379.69019 -379.69019 -26.737961 -31.996375 -9.0282226 -39.189285 -379.69019 0 467400 -379.69034 -379.69034 -1.63431 -3.5655314 -4.8221692 3.4847706 -379.69034 0 467500 -379.69035 -379.69035 0.65244294 0.94136044 0.60497212 0.41099628 -379.69035 0 467600 -379.69035 -379.69035 0.36340962 0.63319798 0.27819157 0.17883932 -379.69035 0 467700 -379.69035 -379.69035 -0.1902157 -0.085245303 -0.2155141 -0.26988771 -379.69035 0 467800 -379.69035 -379.69035 -0.08013444 -0.099527355 -0.11233344 -0.028542526 -379.69035 0 467900 -379.69035 -379.69035 -0.0009297774 -0.0024244858 -0.001457646 0.0010927996 -379.69035 0 468000 -379.69035 -379.69035 -2.0746079e-07 2.4338186e-08 -1.4544808e-06 8.0776027e-07 -379.69035 0 468100 -379.69035 -379.69035 -3.8478481e-09 5.1062934e-08 -2.9087591e-08 -3.3518888e-08 -379.69035 0 468160 -379.69035 -379.69035 -2.4088086e-09 -3.3236622e-09 -3.3913449e-09 -5.1141872e-10 -379.69035 0 Loop time of 0.872236 on 1 procs for 1017 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.480914289 -379.690347132 -379.690347132 Force two-norm initial, final = 4.65311 8.35464e-12 Force max component initial, final = 3.44242 4.37418e-12 Final line search alpha, max atom move = 1 4.37418e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78431 | 0.78431 | 0.78431 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 2.03 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.12 Other | | 0.06895 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468160 -379.36498 -379.36498 423.02608 -98.064355 207.08553 1160.0571 -379.36498 0 468200 -379.5342 -379.5342 -1419.9999 -1004.1342 -946.60083 -2309.2645 -379.5342 0 468300 -379.55457 -379.55457 -88.679275 -77.531816 -129.8629 -58.643107 -379.55457 0 468400 -379.55576 -379.55576 15.740312 30.729906 21.798827 -5.3077989 -379.55576 0 468500 -379.55579 -379.55579 -0.029086986 0.17906545 -0.010980697 -0.25534571 -379.55579 0 468581 -379.55579 -379.55579 3.0655814e-06 8.3843718e-05 6.9054496e-05 -0.00014370147 -379.55579 0 Loop time of 0.365082 on 1 procs for 421 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.364984112 -379.555786183 -379.555786183 Force two-norm initial, final = 2.53825 4.42168e-07 Force max component initial, final = 1.49614 1.85252e-07 Final line search alpha, max atom move = 1 1.85252e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32956 | 0.32956 | 0.32956 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072267 | 0.0072267 | 0.0072267 | 0.0 | 1.98 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.12 Other | | 0.02779 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468581 -379.47471 -379.47471 -283.12654 -683.80707 -171.76753 6.1949854 -379.47471 0 468600 -379.63202 -379.63202 -226.2071 -585.58417 196.19071 -289.22785 -379.63202 0 468700 -379.64722 -379.64722 -26.620576 -85.816047 -34.451571 40.40589 -379.64722 0 468800 -379.64782 -379.64782 -0.085033637 -0.4422031 -0.59481147 0.78191365 -379.64782 0 468900 -379.64782 -379.64782 0.07797028 0.14862828 0.095399689 -0.010117128 -379.64782 0 469000 -379.64782 -379.64782 0.00031294733 0.00071280333 0.00083450649 -0.00060846783 -379.64782 0 469100 -379.64782 -379.64782 -1.1699066e-08 -2.3071789e-08 8.7331955e-09 -2.0758604e-08 -379.64782 0 469185 -379.64782 -379.64782 -2.1700673e-09 -4.2470794e-09 -2.8329855e-09 5.6986292e-10 -379.64782 0 Loop time of 0.51442 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.474711523 -379.647822929 -379.647822929 Force two-norm initial, final = 2.08263 7.40184e-12 Force max component initial, final = 0.882358 5.48171e-12 Final line search alpha, max atom move = 1 5.48171e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46562 | 0.46562 | 0.46562 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010142 | 0.010142 | 0.010142 | 0.0 | 1.97 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.12 Other | | 0.03794 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469185 -379.72814 -379.72814 -1126.1219 -1828.0699 -405.28925 -1145.0066 -379.72814 0 469200 -379.89099 -379.89099 129.70793 199.33499 126.4828 63.305987 -379.89099 0 469300 -379.9016 -379.9016 4.5420121 -0.69682302 9.6304172 4.6924421 -379.9016 0 469400 -379.90167 -379.90167 2.3155073 0.92442794 3.9362983 2.0857957 -379.90167 0 469500 -379.90167 -379.90167 0.067817136 -0.33691592 0.1050181 0.43534923 -379.90167 0 469600 -379.90167 -379.90167 -3.7589405e-06 -2.4064788e-05 1.1914713e-05 8.7325355e-07 -379.90167 0 469700 -379.90167 -379.90167 -2.0391674e-09 6.9550853e-09 -7.047182e-09 -6.0254055e-09 -379.90167 0 469794 -379.90167 -379.90167 1.1936991e-09 1.0946342e-09 -2.2295741e-09 4.7160374e-09 -379.90167 0 Loop time of 0.518724 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.728139994 -379.901671181 -379.901671181 Force two-norm initial, final = 3.29369 7.35976e-12 Force max component initial, final = 2.35842 6.07915e-12 Final line search alpha, max atom move = 1 6.07915e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46761 | 0.46761 | 0.46761 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 2.22 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.13 Other | | 0.0388 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469794 -380.13299 -380.13299 -1292.5272 -1696.4264 -631.13425 -1550.0208 -380.13299 0 469800 -380.24426 -380.24426 386.34043 544.41449 288.83638 325.77043 -380.24426 0 469900 -380.2965 -380.2965 -148.48708 -177.03262 -84.927969 -183.50067 -380.2965 0 470000 -380.30124 -380.30124 -2.6186559 -0.85925116 -9.4025433 2.4058267 -380.30124 0 470100 -380.30136 -380.30136 -0.78352114 -0.59595599 -1.6681487 -0.086458739 -380.30136 0 470200 -380.30136 -380.30136 -0.10608424 -0.031114055 -0.12367756 -0.16346109 -380.30136 0 470300 -380.30136 -380.30136 -0.032246262 -0.047745173 -0.0011845542 -0.047809059 -380.30136 0 470400 -380.30136 -380.30136 -0.017988488 0.0015773571 -0.02498434 -0.030558479 -380.30136 0 470500 -380.30136 -380.30136 0.0055917598 0.004767735 0.0071805808 0.0048269636 -380.30136 0 470600 -380.30136 -380.30136 5.9927238e-07 -1.6837195e-05 1.1339463e-05 7.295549e-06 -380.30136 0 470700 -380.30136 -380.30136 5.9031825e-09 2.3674191e-08 3.2522755e-09 -9.2169191e-09 -380.30136 0 470713 -380.30136 -380.30136 -6.7810467e-09 -6.4848219e-09 -6.7826204e-09 -7.0756978e-09 -380.30136 0 Loop time of 0.732156 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.132991616 -380.301357844 -380.301357844 Force two-norm initial, final = 3.37381 1.61372e-11 Force max component initial, final = 2.18308 9.10085e-12 Final line search alpha, max atom move = 1 9.10085e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66205 | 0.66205 | 0.66205 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 1.99 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.12 Other | | 0.05451 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470713 -380.58751 -380.58751 -1796.6511 -2536.2553 -889.13167 -1964.5665 -380.58751 0 470800 -380.79772 -380.79772 -8.5568341 -41.639835 79.702687 -63.733355 -380.79772 0 470900 -380.80201 -380.80201 26.903637 -28.989468 33.713215 75.987164 -380.80201 0 471000 -380.80211 -380.80211 -0.19680216 0.037378883 0.23645127 -0.86423662 -380.80211 0 471100 -380.80211 -380.80211 0.094643759 0.15328648 0.13686954 -0.006224744 -380.80211 0 471181 -380.80211 -380.80211 0.00016871368 -0.00038126923 -0.00024129029 0.0011287006 -380.80211 0 Loop time of 0.379293 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.587510502 -380.802114748 -380.802114748 Force two-norm initial, final = 4.4484 1.72721e-06 Force max component initial, final = 3.25054 1.4455e-06 Final line search alpha, max atom move = 1 1.4455e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34414 | 0.34414 | 0.34414 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072408 | 0.0072408 | 0.0072408 | 0.0 | 1.91 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.12 Other | | 0.02738 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471181 -381.1578 -381.1578 -1582.0624 -2077.8628 -736.83299 -1931.4915 -381.1578 0 471200 -381.32471 -381.32471 -283.13644 -365.24543 -499.39054 15.226653 -381.32471 0 471300 -381.42922 -381.42922 37.525828 290.03646 -70.836882 -106.6221 -381.42922 0 471400 -381.42995 -381.42995 -0.26122699 -0.20385589 -1.9574979 1.3776728 -381.42995 0 471500 -381.42995 -381.42995 -0.0097873824 0.0071822902 -0.0059376386 -0.030606799 -381.42995 0 471600 -381.42995 -381.42995 -4.8779366e-07 7.8820345e-06 -7.9122388e-06 -1.4331767e-06 -381.42995 0 471669 -381.42995 -381.42995 -2.6224695e-09 -6.3221564e-09 3.0666252e-10 -1.8519147e-09 -381.42995 0 Loop time of 0.417484 on 1 procs for 488 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.157798016 -381.429952023 -381.429952023 Force two-norm initial, final = 3.84878 1.72878e-11 Force max component initial, final = 2.6491 7.99783e-12 Final line search alpha, max atom move = 1 7.99783e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36475 | 0.36475 | 0.36475 | 0.0 | 87.37 Neigh | 0.012865 | 0.012865 | 0.012865 | 0.0 | 3.08 Comm | 0.0089712 | 0.0089712 | 0.0089712 | 0.0 | 2.15 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.03031 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14972 ave 14972 max 14972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14972 Ave neighs/atom = 129.069 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471669 -381.77574 -381.77574 -1857.7817 -2604.3865 -1091.6449 -1877.3136 -381.77574 0 471700 -381.97907 -381.97907 327.64585 1224.7894 -1479.2984 1237.4465 -381.97907 0 471800 -384.70979 -384.70979 185.40541 485.80633 26.582862 43.827037 -384.70979 0 471900 -384.72437 -384.72437 1.1518569 2.268867 1.5334858 -0.34678212 -384.72437 0 472000 -384.72437 -384.72437 9.8262066e-06 0.002644747 -0.0041396865 0.0015244182 -384.72437 0 472100 -384.72437 -384.72437 1.6851528e-07 2.1251935e-07 1.6536571e-07 1.2766078e-07 -384.72437 0 472135 -384.72437 -384.72437 -1.4765129e-09 2.1102617e-09 2.5679717e-09 -9.107772e-09 -384.72437 0 Loop time of 0.423254 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.77574219 -384.724368803 -384.724368803 Force two-norm initial, final = 4.36377 1.2484e-11 Force max component initial, final = 3.29659 1.1543e-11 Final line search alpha, max atom move = 1 1.1543e-11 Iterations, force evaluations = 466 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37301 | 0.37301 | 0.37301 | 0.0 | 88.13 Neigh | 0.010233 | 0.010233 | 0.010233 | 0.0 | 2.42 Comm | 0.0086386 | 0.0086386 | 0.0086386 | 0.0 | 2.04 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.13 Other | | 0.03073 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472135 -384.94894 -384.94894 -1800.0471 -2389.9661 -1300.8369 -1709.3383 -384.94894 0 472200 -385.04129 -385.04129 -3.7456798 -86.032685 17.777535 57.018111 -385.04129 0 472300 -385.04304 -385.04304 -3.2557328 2.6103168 -3.6494912 -8.7280238 -385.04304 0 472400 -385.04304 -385.04304 0.25046226 1.4013402 0.28192032 -0.93187371 -385.04304 0 472500 -385.04304 -385.04304 0.54025245 1.6231074 0.16563382 -0.16798391 -385.04304 0 472600 -385.04304 -385.04304 -0.0031305233 -0.0089411738 0.0023355905 -0.0027859865 -385.04304 0 472700 -385.04304 -385.04304 -0.0060677111 -0.0089648771 0.003747978 -0.012986234 -385.04304 0 472800 -385.04304 -385.04304 -0.0034928491 0.001188567 -0.0043229397 -0.0073441746 -385.04304 0 472900 -385.04304 -385.04304 -8.4961244e-08 4.8336104e-07 -4.5366031e-07 -2.8458447e-07 -385.04304 0 473000 -385.04304 -385.04304 1.7277508e-09 2.0197975e-09 -1.9835956e-09 5.1470505e-09 -385.04304 0 473002 -385.04304 -385.04304 -3.3499062e-09 -4.8394866e-09 2.0715467e-09 -7.2817786e-09 -385.04304 0 Loop time of 0.742046 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.948942949 -385.043043935 -385.043043935 Force two-norm initial, final = 4.05596 1.13463e-11 Force max component initial, final = 2.94899 8.96883e-12 Final line search alpha, max atom move = 1 8.96883e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6725 | 0.6725 | 0.6725 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 1.94 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.05413 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473002 -385.13974 -385.13974 -1399.6789 -1774.7973 -909.23997 -1514.9995 -385.13974 0 473100 -385.18911 -385.18911 -34.95271 -86.802989 -18.682082 0.62694027 -385.18911 0 473200 -385.18929 -385.18929 -2.9846237 -7.7059382 2.8491373 -4.09707 -385.18929 0 473300 -385.18929 -385.18929 0.046878104 -0.14669146 0.6944721 -0.40714634 -385.18929 0 473391 -385.18929 -385.18929 -0.0009785173 0.0027308749 -0.0016578862 -0.0040085406 -385.18929 0 Loop time of 0.342644 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.13974133 -385.189294105 -385.189294105 Force two-norm initial, final = 3.15673 6.3832e-06 Force max component initial, final = 2.18463 4.9273e-06 Final line search alpha, max atom move = 1 4.9273e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30987 | 0.30987 | 0.30987 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068352 | 0.0068352 | 0.0068352 | 0.0 | 1.99 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.12 Other | | 0.02547 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473391 -385.30201 -385.30201 -643.3686 382.0729 -630.48137 -1681.6973 -385.30201 0 473400 -385.31949 -385.31949 261.48902 17.640349 557.6217 209.205 -385.31949 0 473500 -385.33312 -385.33312 -10.54228 38.383898 -19.033494 -50.977244 -385.33312 0 473600 -385.33335 -385.33335 -1.7623453 -3.0353952 -1.2663701 -0.98527078 -385.33335 0 473700 -385.33335 -385.33335 -0.12197161 -0.24397227 -0.079315773 -0.042626772 -385.33335 0 473800 -385.33335 -385.33335 -0.024175577 -0.022182136 -0.0089025777 -0.041442018 -385.33335 0 473841 -385.33335 -385.33335 -1.6875307e-06 -0.00013115613 -3.9166927e-05 0.00016526046 -385.33335 0 Loop time of 0.396051 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.302009951 -385.333350614 -385.333350614 Force two-norm initial, final = 2.2979 3.80125e-07 Force max component initial, final = 2.06584 2.03214e-07 Final line search alpha, max atom move = 1 2.03214e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35793 | 0.35793 | 0.35793 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078382 | 0.0078382 | 0.0078382 | 0.0 | 1.98 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.12 Other | | 0.02971 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15148 Ave neighs/atom = 130.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473841 -385.42027 -385.42027 -977.26539 -1159.4893 -352.69594 -1419.6109 -385.42027 0 473900 -385.47389 -385.47389 -41.580426 -15.187186 -58.029586 -51.524505 -385.47389 0 474000 -385.47397 -385.47397 0.025619924 -0.34237866 0.24772835 0.17151008 -385.47397 0 474100 -385.47397 -385.47397 0.0014252495 0.0022595289 0.0027921142 -0.00077589453 -385.47397 0 474200 -385.47397 -385.47397 -1.3566302e-08 -1.1675151e-08 -1.7968119e-08 -1.1055635e-08 -385.47397 0 474239 -385.47397 -385.47397 -8.0718066e-09 -6.4532442e-09 -8.963686e-09 -8.7984896e-09 -385.47397 0 Loop time of 0.356807 on 1 procs for 398 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.420271719 -385.473969343 -385.473969343 Force two-norm initial, final = 2.39714 1.97117e-11 Force max component initial, final = 1.73973 1.09556e-11 Final line search alpha, max atom move = 1 1.09556e-11 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32427 | 0.32427 | 0.32427 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067635 | 0.0067635 | 0.0067635 | 0.0 | 1.90 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.13 Other | | 0.02525 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15188 ave 15188 max 15188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15188 Ave neighs/atom = 130.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474239 -385.5809 -385.5809 -935.19947 -868.12646 -379.26683 -1558.2051 -385.5809 0 474300 -385.66746 -385.66746 -6.2851977 -11.163638 -2.900379 -4.7915764 -385.66746 0 474400 -385.66823 -385.66823 4.2908704 9.78813 -4.5140345 7.5985157 -385.66823 0 474500 -385.66823 -385.66823 0.032421236 0.49277084 -0.036494092 -0.35901304 -385.66823 0 474600 -385.66823 -385.66823 -0.10684224 -0.33502439 -0.13733477 0.15183245 -385.66823 0 474700 -385.66823 -385.66823 -6.2371443e-05 2.2645232e-05 -8.0352125e-05 -0.00012940743 -385.66823 0 474712 -385.66823 -385.66823 -5.0130742e-05 -4.4116745e-05 -4.0643572e-05 -6.5631908e-05 -385.66823 0 Loop time of 0.40916 on 1 procs for 473 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.580902088 -385.668234481 -385.668234481 Force two-norm initial, final = 2.36367 1.08813e-07 Force max component initial, final = 1.9052 8.03066e-08 Final line search alpha, max atom move = 1 8.03066e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37122 | 0.37122 | 0.37122 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079112 | 0.0079112 | 0.0079112 | 0.0 | 1.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.02945 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15216 ave 15216 max 15216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15216 Ave neighs/atom = 131.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474712 -385.86534 -385.86534 -1074.4619 -214.61702 -345.97416 -2662.7946 -385.86534 0 474800 -386.11248 -386.11248 67.805614 140.81796 -21.537688 84.136571 -386.11248 0 474900 -386.11311 -386.11311 12.672194 18.872914 8.4990192 10.644649 -386.11311 0 475000 -386.11311 -386.11311 0.00069822701 -0.020661302 0.077030541 -0.054274558 -386.11311 0 475100 -386.11311 -386.11311 -0.021963865 -0.029360716 -0.016107065 -0.020423813 -386.11311 0 475200 -386.11311 -386.11311 -4.1330857e-07 2.05107e-06 -2.2967148e-06 -9.9428092e-07 -386.11311 0 475237 -386.11311 -386.11311 1.6961511e-09 -3.7323681e-10 -1.0673875e-08 1.6135565e-08 -386.11311 0 Loop time of 0.545375 on 1 procs for 525 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.865335761 -386.113107809 -386.113107809 Force two-norm initial, final = 3.41115 1.19328e-10 Force max component initial, final = 3.24335 2.94131e-11 Final line search alpha, max atom move = 1 2.94131e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48928 | 0.48928 | 0.48928 | 0.0 | 89.71 Neigh | 0.012284 | 0.012284 | 0.012284 | 0.0 | 2.25 Comm | 0.0095685 | 0.0095685 | 0.0095685 | 0.0 | 1.75 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.10 Other | | 0.03359 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15368 ave 15368 max 15368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15368 Ave neighs/atom = 132.483 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475237 -386.42763 -386.42763 -730.4296 976.55483 -331.92128 -2835.9224 -386.42763 0 475300 -386.88789 -386.88789 -170.08492 -390.79422 -264.33275 144.87222 -386.88789 0 475400 -386.92267 -386.92267 14.897203 46.142205 19.118933 -20.569528 -386.92267 0 475500 -386.92587 -386.92587 0.021003883 -0.059362166 0.17732394 -0.054950122 -386.92587 0 475600 -386.92587 -386.92587 8.0774546e-05 -0.0038309768 0.00071428502 0.0033590154 -386.92587 0 475700 -386.92587 -386.92587 -1.9772817e-08 -2.8962731e-07 7.7203288e-08 1.5310557e-07 -386.92587 0 475734 -386.92587 -386.92587 -8.4691717e-09 -2.0627095e-08 -3.5314205e-09 -1.2489995e-09 -386.92587 0 Loop time of 0.464767 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.427625191 -386.925866648 -386.925866648 Force two-norm initial, final = 3.83694 2.56067e-11 Force max component initial, final = 3.42889 2.45298e-11 Final line search alpha, max atom move = 1 2.45298e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42199 | 0.42199 | 0.42199 | 0.0 | 90.79 Neigh | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.09 Comm | 0.0087564 | 0.0087564 | 0.0087564 | 0.0 | 1.88 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.12 Other | | 0.03296 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475734 -387.32434 -387.32434 -898.8035 801.46063 -203.36891 -3294.5022 -387.32434 0 475800 -387.81888 -387.81888 145.56148 91.892874 111.39847 233.39309 -387.81888 0 475900 -387.82599 -387.82599 1.4791778 1.7662455 2.7591761 -0.087888277 -387.82599 0 476000 -387.826 -387.826 -0.18181158 -0.14664667 -0.12384237 -0.27494569 -387.826 0 476100 -387.826 -387.826 -0.0010515661 -0.0022870132 -0.0045595613 0.0036918763 -387.826 0 476187 -387.826 -387.826 4.7377406e-09 2.7697514e-09 6.9502394e-09 4.4932309e-09 -387.826 0 Loop time of 0.41755 on 1 procs for 453 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.324335071 -387.826000143 -387.826000143 Force two-norm initial, final = 4.40521 1.22143e-11 Force max component initial, final = 3.94199 8.28776e-12 Final line search alpha, max atom move = 1 8.28776e-12 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3792 | 0.3792 | 0.3792 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078633 | 0.0078633 | 0.0078633 | 0.0 | 1.88 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.02993 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15716 ave 15716 max 15716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15716 Ave neighs/atom = 135.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476187 -387.05498 -387.05498 1452.2186 2035.5606 826.99852 1494.0967 -387.05498 0 476200 -387.29041 -387.29041 -161.74642 -111.31478 -190.25006 -183.67444 -387.29041 0 476300 -387.29617 -387.29617 9.3189596 -3.3090907 -17.117864 48.383834 -387.29617 0 476400 -387.29618 -387.29618 0.001924187 0.005549281 0.0032096337 -0.0029863538 -387.29618 0 476440 -387.29618 -387.29618 0.0012582122 0.0015086396 0.00086979906 0.0013961979 -387.29618 0 Loop time of 0.24086 on 1 procs for 253 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.05498466 -387.296183189 -387.296183189 Force two-norm initial, final = 3.52769 2.87854e-06 Force max component initial, final = 2.42609 1.80195e-06 Final line search alpha, max atom move = 1 1.80195e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21824 | 0.21824 | 0.21824 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045815 | 0.0045815 | 0.0045815 | 0.0 | 1.90 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.11 Other | | 0.01771 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15780 Ave neighs/atom = 136.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476440 -384.98583 -384.98583 5375.6333 6819.0304 2520.7154 6787.1541 -384.98583 0 476500 -385.63832 -385.63832 -72.628316 -30.781299 -93.307281 -93.796367 -385.63832 0 476600 -385.64005 -385.64005 2.3665268 1.6712129 2.2411278 3.1872398 -385.64005 0 476700 -385.64006 -385.64006 -0.027025855 -0.059589662 0.084436455 -0.10592436 -385.64006 0 476800 -385.64006 -385.64006 0.0024884841 0.0028638354 0.0022962715 0.0023053453 -385.64006 0 476900 -385.64006 -385.64006 3.8716816e-09 4.4462648e-09 4.6226446e-09 2.5461354e-09 -385.64006 0 476902 -385.64006 -385.64006 2.657851e-08 2.7456876e-08 5.500189e-10 5.1728634e-08 -385.64006 0 Loop time of 0.450677 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.98583363 -385.640056407 -385.640056407 Force two-norm initial, final = 12.1469 7.03193e-11 Force max component initial, final = 8.13853 6.15652e-11 Final line search alpha, max atom move = 1 6.15652e-11 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39789 | 0.39789 | 0.39789 | 0.0 | 88.29 Neigh | 0.011786 | 0.011786 | 0.011786 | 0.0 | 2.62 Comm | 0.0088446 | 0.0088446 | 0.0088446 | 0.0 | 1.96 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.11 Other | | 0.03157 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476902 -382.96649 -382.96649 6511.765 6123.6169 2870.1526 10541.525 -382.96649 0 477000 -384.04411 -384.04411 -63.672217 1.6847913 -45.960821 -146.74062 -384.04411 0 477100 -384.0461 -384.0461 54.088973 84.421014 61.181599 16.664306 -384.0461 0 477200 -384.04622 -384.04622 -6.9846448 -15.057808 0.24263006 -6.1387564 -384.04622 0 477300 -384.04623 -384.04623 0.33499935 1.660005 -1.5474239 0.89241693 -384.04623 0 477400 -384.04623 -384.04623 -0.0078888632 -0.015558017 -0.011146339 0.0030377663 -384.04623 0 477500 -384.04623 -384.04623 -0.0036615933 -0.0046804585 -0.0015529971 -0.0047513245 -384.04623 0 477600 -384.04623 -384.04623 -0.0025249628 -0.0011622046 -0.0043771724 -0.0020355114 -384.04623 0 477700 -384.04623 -384.04623 -2.6096944e-07 -2.7465114e-07 -1.6124754e-07 -3.4700965e-07 -384.04623 0 477706 -384.04623 -384.04623 -9.4894093e-08 -3.0064462e-08 -1.1342211e-07 -1.4119571e-07 -384.04623 0 Loop time of 0.758845 on 1 procs for 804 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.966491027 -384.046232372 -384.046232372 Force two-norm initial, final = 15.3803 2.52594e-10 Force max component initial, final = 12.6644 1.68413e-10 Final line search alpha, max atom move = 1 1.68413e-10 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68708 | 0.68708 | 0.68708 | 0.0 | 90.54 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.04 Comm | 0.015093 | 0.015093 | 0.015093 | 0.0 | 1.99 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.12 Other | | 0.05535 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477706 -382.44717 -382.44717 4776.7184 2548.7084 2143.3484 9638.0984 -382.44717 0 477800 -383.04236 -383.04236 -38.863048 3501.8396 -973.24673 -2645.182 -383.04236 0 477900 -383.18136 -383.18136 31.220549 52.425631 51.367857 -10.131841 -383.18136 0 478000 -383.18207 -383.18207 1.6977744 0.051550392 4.6461344 0.39563832 -383.18207 0 478100 -383.18209 -383.18209 0.0021995085 -0.049966247 0.054593591 0.0019711822 -383.18209 0 478200 -383.18209 -383.18209 -7.3867581e-05 0.0072100666 -0.0039574489 -0.0034742205 -383.18209 0 478300 -383.18209 -383.18209 -4.5535306e-06 6.5311886e-05 -0.00012733917 4.8366691e-05 -383.18209 0 478400 -383.18209 -383.18209 -5.0821706e-06 -5.8464056e-06 -3.9681982e-06 -5.4319079e-06 -383.18209 0 478500 -383.18209 -383.18209 9.5205908e-09 1.0361381e-08 9.8111401e-09 8.389251e-09 -383.18209 0 478555 -383.18209 -383.18209 -9.6126235e-09 -1.5358748e-08 -8.4094331e-09 -5.0696895e-09 -383.18209 0 Loop time of 0.841825 on 1 procs for 849 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.447165948 -383.182087084 -383.182087084 Force two-norm initial, final = 12.6361 2.32626e-11 Force max component initial, final = 11.7329 1.90239e-11 Final line search alpha, max atom move = 1 1.90239e-11 Iterations, force evaluations = 849 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7535 | 0.7535 | 0.7535 | 0.0 | 89.51 Neigh | 0.010644 | 0.010644 | 0.010644 | 0.0 | 1.26 Comm | 0.017429 | 0.017429 | 0.017429 | 0.0 | 2.07 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.12 Other | | 0.05909 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478555 -382.36739 -382.36739 3895.3362 2713.3589 1252.5031 7720.1466 -382.36739 0 478600 -382.6542 -382.6542 -49.968034 -62.22305 -26.358282 -61.322771 -382.6542 0 478700 -382.6598 -382.6598 6.2391741 8.2624364 5.8614774 4.5936086 -382.6598 0 478800 -382.66003 -382.66003 1.2898556 0.48427691 1.2247752 2.1605146 -382.66003 0 478900 -382.66003 -382.66003 -0.027235001 -0.017278383 -0.018217421 -0.0462092 -382.66003 0 478939 -382.66003 -382.66003 0.0012173651 0.0013468052 0.0011633378 0.0011419523 -382.66003 0 Loop time of 0.383179 on 1 procs for 384 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.367391426 -382.660030106 -382.660030106 Force two-norm initial, final = 10.3657 2.6284e-06 Force max component initial, final = 9.53427 1.67701e-06 Final line search alpha, max atom move = 1 1.67701e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33299 | 0.33299 | 0.33299 | 0.0 | 86.90 Neigh | 0.015151 | 0.015151 | 0.015151 | 0.0 | 3.95 Comm | 0.0077937 | 0.0077937 | 0.0077937 | 0.0 | 2.03 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.10 Other | | 0.02677 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478939 -382.183 -382.183 3198.2658 2057.6174 1322.4949 6214.685 -382.183 0 479000 -382.3619 -382.3619 -83.814992 -242.23941 59.950653 -69.156216 -382.3619 0 479100 -382.37823 -382.37823 126.33708 8.72315 173.36403 196.92407 -382.37823 0 479200 -382.37852 -382.37852 -0.036666469 0.47776329 -1.579805 0.99204234 -382.37852 0 479300 -382.37852 -382.37852 0.094711474 -0.0043941844 0.1332463 0.1552823 -382.37852 0 479400 -382.37852 -382.37852 0.00016903339 -5.3386069e-05 5.6884332e-05 0.0005036019 -382.37852 0 479500 -382.37852 -382.37852 2.8728048e-07 4.9237559e-07 1.4104668e-06 -1.0410009e-06 -382.37852 0 479600 -382.37852 -382.37852 2.1272956e-09 -8.8191842e-09 5.9450105e-09 9.2560606e-09 -382.37852 0 479602 -382.37852 -382.37852 2.1874648e-08 4.1211856e-08 1.4433373e-08 9.9787146e-09 -382.37852 0 Loop time of 0.698366 on 1 procs for 663 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.182999673 -382.378519057 -382.378519057 Force two-norm initial, final = 8.40096 5.90876e-11 Force max component initial, final = 7.73503 5.16975e-11 Final line search alpha, max atom move = 1 5.16975e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60868 | 0.60868 | 0.60868 | 0.0 | 87.16 Neigh | 0.028743 | 0.028743 | 0.028743 | 0.0 | 4.12 Comm | 0.013291 | 0.013291 | 0.013291 | 0.0 | 1.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.10 Other | | 0.0468 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 15036 ave 15036 max 15036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15036 Ave neighs/atom = 129.621 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479602 -382.01343 -382.01343 2682.9571 2651.2753 963.83146 4433.7646 -382.01343 0 479700 -382.13516 -382.13516 -18.181899 -16.828636 -30.012925 -7.7041347 -382.13516 0 479800 -382.13837 -382.13837 -0.48081642 3.9731306 0.75896556 -6.1745454 -382.13837 0 479900 -382.13838 -382.13838 0.029436195 0.00972854 0.040830661 0.037749383 -382.13838 0 480000 -382.13838 -382.13838 1.7751013e-05 9.7629665e-06 1.918465e-05 2.4305421e-05 -382.13838 0 480100 -382.13838 -382.13838 9.1259806e-09 3.7619583e-08 -4.4097265e-08 3.3855624e-08 -382.13838 0 480144 -382.13838 -382.13838 5.5327817e-09 -1.768889e-08 -2.8903726e-08 6.319096e-08 -382.13838 0 Loop time of 0.655083 on 1 procs for 542 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.013433943 -382.138377355 -382.138377355 Force two-norm initial, final = 6.64505 9.07238e-11 Force max component initial, final = 5.56103 7.93594e-11 Final line search alpha, max atom move = 1 7.93594e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59549 | 0.59549 | 0.59549 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01821 | 0.01821 | 0.01821 | 0.0 | 2.78 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.09 Other | | 0.04069 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480144 -381.68662 -381.68662 2058.1342 2368.7322 711.20754 3094.4628 -381.68662 0 480200 -381.77377 -381.77377 -53.787379 33.356238 -59.561495 -135.15688 -381.77377 0 480300 -381.78299 -381.78299 23.590464 -9.2494436 208.33136 -128.31053 -381.78299 0 480400 -381.7835 -381.7835 2.8051154 0.24534404 6.0209997 2.1490024 -381.7835 0 480500 -381.78351 -381.78351 -0.1010612 -0.15517352 -0.22951427 0.081504205 -381.78351 0 480600 -381.78351 -381.78351 -0.00010582806 -0.0001590905 -0.00030320653 0.00014481284 -381.78351 0 480700 -381.78351 -381.78351 2.8630605e-06 3.2630081e-06 1.4214085e-06 3.9047649e-06 -381.78351 0 480800 -381.78351 -381.78351 -8.46669e-08 -1.3900598e-07 -1.1327365e-07 -1.7210646e-09 -381.78351 0 480880 -381.78351 -381.78351 -1.7901319e-10 -6.8401508e-09 5.6885829e-09 6.1452839e-10 -381.78351 0 Loop time of 0.687993 on 1 procs for 736 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.686624857 -381.783505467 -381.783505467 Force two-norm initial, final = 5.05189 1.34775e-11 Force max component initial, final = 3.90578 8.67032e-12 Final line search alpha, max atom move = 1 8.67032e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61956 | 0.61956 | 0.61956 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 1.98 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.21 Other | | 0.05316 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480880 -381.0669 -381.0669 2356.1794 3190.6118 1019.9275 2857.999 -381.0669 0 480900 -381.1974 -381.1974 894.88592 249.96441 1872.3551 562.33822 -381.1974 0 481000 -381.22886 -381.22886 34.284631 44.513008 49.973896 8.3669909 -381.22886 0 481100 -381.22909 -381.22909 -5.8882958 -0.85838278 -5.2982119 -11.508293 -381.22909 0 481200 -381.22909 -381.22909 -0.037745999 -0.093507728 -0.056850293 0.037120023 -381.22909 0 481300 -381.22909 -381.22909 -0.00011736302 0.0004445789 -0.00032012639 -0.00047654158 -381.22909 0 481340 -381.22909 -381.22909 1.0193469e-05 1.1356358e-05 1.0264301e-05 8.9597491e-06 -381.22909 0 Loop time of 0.420337 on 1 procs for 460 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.066904995 -381.229088192 -381.229088192 Force two-norm initial, final = 5.72249 2.28252e-08 Force max component initial, final = 4.04765 1.44644e-08 Final line search alpha, max atom move = 1 1.44644e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37697 | 0.37697 | 0.37697 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083263 | 0.0083263 | 0.0083263 | 0.0 | 1.98 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.12 Other | | 0.03444 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481340 -380.35601 -380.35601 2729.067 3480.1299 1199.668 3507.403 -380.35601 0 481400 -380.5776 -380.5776 -143.0099 -32.966961 -166.44471 -229.61802 -380.5776 0 481500 -380.5877 -380.5877 -37.80891 -9.9390949 -11.333756 -92.153879 -380.5877 0 481600 -380.58779 -380.58779 -1.4765038 -1.8248714 -3.2052129 0.60057283 -380.58779 0 481700 -380.58779 -380.58779 -0.3551162 -0.43981994 -0.31292671 -0.31260195 -380.58779 0 481765 -380.58779 -380.58779 -0.010227468 -0.0061534566 -0.0098480575 -0.014680891 -380.58779 0 Loop time of 0.383052 on 1 procs for 425 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.356014644 -380.587793314 -380.587793314 Force two-norm initial, final = 6.74427 2.95782e-05 Force max component initial, final = 4.47108 1.87435e-05 Final line search alpha, max atom move = 1 1.87435e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34553 | 0.34553 | 0.34553 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078864 | 0.0078864 | 0.0078864 | 0.0 | 2.06 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.12 Other | | 0.0291 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481765 -379.77252 -379.77252 2173.2642 2373.1057 914.9597 3231.7273 -379.77252 0 481800 -379.98557 -379.98557 -85.627331 -105.1354 26.057513 -177.80411 -379.98557 0 481900 -380.00642 -380.00642 79.348584 17.73492 118.71994 101.59089 -380.00642 0 482000 -380.00876 -380.00876 -13.043361 -9.6109362 -21.450148 -8.0689988 -380.00876 0 482100 -380.0088 -380.0088 -0.27458328 -1.0118223 -0.17437983 0.36245229 -380.0088 0 482200 -380.0088 -380.0088 -0.00092216946 0.0035351116 -0.0053856732 -0.00091594677 -380.0088 0 482233 -380.0088 -380.0088 -0.00034330542 -0.00033737039 -0.00025136294 -0.00044118294 -380.0088 0 Loop time of 0.423841 on 1 procs for 468 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.77251756 -380.008797585 -380.008797585 Force two-norm initial, final = 5.71185 8.00675e-07 Force max component initial, final = 4.14219 5.66001e-07 Final line search alpha, max atom move = 1 5.66001e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38294 | 0.38294 | 0.38294 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082986 | 0.0082986 | 0.0082986 | 0.0 | 1.96 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.12 Other | | 0.03197 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482233 -379.37122 -379.37122 1968.1532 2135.924 554.58771 3213.9479 -379.37122 0 482300 -379.59761 -379.59761 60.915159 -495.21407 -575.8205 1253.78 -379.59761 0 482400 -379.60399 -379.60399 -12.894798 -19.76887 -14.497358 -4.4181656 -379.60399 0 482500 -379.604 -379.604 2.6345995 3.8779437 1.9262741 2.0995806 -379.604 0 482600 -379.604 -379.604 -0.0049243562 -0.011300193 -0.0011447128 -0.0023281626 -379.604 0 482700 -379.604 -379.604 -2.3099396e-05 -2.6387716e-05 -1.8015159e-05 -2.4895314e-05 -379.604 0 482730 -379.604 -379.604 2.6634518e-06 2.9289448e-06 2.9718177e-06 2.0895928e-06 -379.604 0 Loop time of 0.460775 on 1 procs for 497 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.371217463 -379.604003764 -379.604003764 Force two-norm initial, final = 5.52288 6.27065e-09 Force max component initial, final = 4.13721 3.83907e-09 Final line search alpha, max atom move = 1 3.83907e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41655 | 0.41655 | 0.41655 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091584 | 0.0091584 | 0.0091584 | 0.0 | 1.99 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.03445 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482730 -379.19653 -379.19653 438.6595 51.291287 75.646817 1189.0404 -379.19653 0 482800 -379.3756 -379.3756 26.4573 183.5453 -288.38284 184.20944 -379.3756 0 482900 -379.38376 -379.38376 -15.353918 6.9579907 -11.804838 -41.214907 -379.38376 0 483000 -379.38388 -379.38388 -1.8155085 -3.7518529 -1.7191463 0.024473743 -379.38388 0 483100 -379.38388 -379.38388 0.013487747 0.035189131 0.0069811997 -0.0017070889 -379.38388 0 483200 -379.38388 -379.38388 -0.00056372608 -0.0010229548 -0.00011755368 -0.00055066981 -379.38388 0 483300 -379.38388 -379.38388 2.1756712e-08 1.7407607e-08 -8.1671749e-08 1.2953428e-07 -379.38388 0 483400 -379.38388 -379.38388 2.8087181e-09 3.3102809e-09 3.5601571e-09 1.5557164e-09 -379.38388 0 483417 -379.38388 -379.38388 -1.8664693e-09 -1.7427892e-09 -1.0679327e-09 -2.7886861e-09 -379.38388 0 Loop time of 0.625002 on 1 procs for 687 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.196529502 -379.38387743 -379.38387743 Force two-norm initial, final = 2.5309 5.32512e-12 Force max component initial, final = 1.53566 3.60109e-12 Final line search alpha, max atom move = 1 3.60109e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56574 | 0.56574 | 0.56574 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012574 | 0.012574 | 0.012574 | 0.0 | 2.01 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.12 Other | | 0.04583 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483417 -379.22076 -379.22076 -179.0249 -655.79447 -158.13698 276.85675 -379.22076 0 483500 -379.4283 -379.4283 26.525196 154.0377 -138.1552 63.693088 -379.4283 0 483600 -379.43309 -379.43309 -21.075426 -11.383125 -33.955838 -17.887314 -379.43309 0 483700 -379.4331 -379.4331 -0.64449741 -0.87269957 -0.28114222 -0.77965043 -379.4331 0 483800 -379.4331 -379.4331 0.012974344 0.0071728006 0.057151332 -0.0254011 -379.4331 0 483900 -379.4331 -379.4331 6.2034538e-05 0.00019062645 -4.7837963e-06 2.6096021e-07 -379.4331 0 484000 -379.4331 -379.4331 -5.5925104e-07 -4.7100238e-07 -3.3302611e-07 -8.7372463e-07 -379.4331 0 484034 -379.4331 -379.4331 -1.7511168e-08 -4.6024783e-08 -1.4332605e-07 1.3681733e-07 -379.4331 0 Loop time of 0.559672 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.220761189 -379.433101131 -379.433101131 Force two-norm initial, final = 2.18128 3.04326e-10 Force max component initial, final = 0.847083 1.85256e-10 Final line search alpha, max atom move = 1 1.85256e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50516 | 0.50516 | 0.50516 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 1.98 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.12 Other | | 0.04263 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484034 -379.47467 -379.47467 -889.85045 -1303.383 -465.41943 -900.74896 -379.47467 0 484100 -379.63182 -379.63182 190.36555 128.96567 145.04923 297.08175 -379.63182 0 484200 -379.63261 -379.63261 -7.4258736 13.422253 -17.828204 -17.87167 -379.63261 0 484300 -379.63266 -379.63266 0.53340701 3.7100846 -1.3513037 -0.75855994 -379.63266 0 484400 -379.63266 -379.63266 -0.24293052 -0.26104442 -0.26639109 -0.20135604 -379.63266 0 484500 -379.63266 -379.63266 -0.10448008 -0.070458335 -0.12802739 -0.11495452 -379.63266 0 484600 -379.63266 -379.63266 -0.01529146 -0.015183533 -0.0096072942 -0.021083552 -379.63266 0 484700 -379.63266 -379.63266 -0.0020661153 -0.0009042402 0.0030649513 -0.0083590569 -379.63266 0 484800 -379.63266 -379.63266 8.0004001e-07 -9.9467823e-05 5.4730796e-05 4.7137147e-05 -379.63266 0 484900 -379.63266 -379.63266 2.041619e-08 1.5795623e-08 2.7034586e-08 1.841836e-08 -379.63266 0 484903 -379.63266 -379.63266 9.5362683e-09 1.0284566e-08 1.5361987e-08 2.9622526e-09 -379.63266 0 Loop time of 0.801822 on 1 procs for 869 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.474670184 -379.632660709 -379.632660709 Force two-norm initial, final = 2.71188 3.44485e-11 Force max component initial, final = 1.68427 1.98039e-11 Final line search alpha, max atom move = 1 1.98039e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.722 | 0.722 | 0.722 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 1.99 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.12 Other | | 0.0627 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484903 -379.83846 -379.83846 -1447.0259 -2122.7611 -597.6962 -1620.6203 -379.83846 0 485000 -380.01435 -380.01435 1.5556544 -4.0238047 9.3065892 -0.61582117 -380.01435 0 485100 -380.01493 -380.01493 -0.87064775 -2.3085312 0.30370006 -0.60711212 -380.01493 0 485200 -380.01494 -380.01494 0.00080290434 -0.0310744 0.0069715021 0.026511611 -380.01494 0 485205 -380.01494 -380.01494 0.0010476681 0.017158444 0.0043499582 -0.018365398 -380.01494 0 Loop time of 0.266795 on 1 procs for 302 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.838458466 -380.014936516 -380.014936516 Force two-norm initial, final = 3.8535 3.89039e-05 Force max component initial, final = 2.73667 2.36597e-05 Final line search alpha, max atom move = 1 2.36597e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24146 | 0.24146 | 0.24146 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053549 | 0.0053549 | 0.0053549 | 0.0 | 2.01 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.11 Other | | 0.01964 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485205 -380.28947 -380.28947 -1644.7304 -2176.2739 -763.83236 -1994.0851 -380.28947 0 485300 -380.49069 -380.49069 -161.46619 164.50371 -358.5278 -290.37448 -380.49069 0 485400 -380.49804 -380.49804 -44.937848 -88.485732 -37.414297 -8.9135144 -380.49804 0 485500 -380.49814 -380.49814 0.16838133 0.11642762 0.25929552 0.12942086 -380.49814 0 485600 -380.49814 -380.49814 -1.9217383e-06 2.1511867e-06 -5.7614384e-07 -7.3402577e-06 -380.49814 0 485626 -380.49814 -380.49814 4.7936321e-08 -3.3054979e-06 1.6892481e-06 1.7600588e-06 -380.49814 0 Loop time of 0.374756 on 1 procs for 421 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.289469943 -380.498142746 -380.498142746 Force two-norm initial, final = 4.13221 5.40798e-09 Force max component initial, final = 2.79583 4.22671e-09 Final line search alpha, max atom move = 1 4.22671e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33902 | 0.33902 | 0.33902 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073121 | 0.0073121 | 0.0073121 | 0.0 | 1.95 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.13 Other | | 0.02789 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485626 -380.86451 -380.86451 -1463.6546 -1869.1993 -698.65616 -1823.1082 -380.86451 0 485700 -381.08695 -381.08695 126.43603 177.14306 99.462905 102.70213 -381.08695 0 485800 -381.10489 -381.10489 -11.155232 -16.054109 -17.012204 -0.39938392 -381.10489 0 485900 -381.10522 -381.10522 1.1818356 1.9274159 0.23487479 1.3832162 -381.10522 0 486000 -381.10522 -381.10522 0.0018418 0.050016541 0.0022271418 -0.046718283 -381.10522 0 486017 -381.10522 -381.10522 -0.062076066 -0.076310324 -0.051356274 -0.058561601 -381.10522 0 Loop time of 0.387295 on 1 procs for 391 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.864506695 -381.105220423 -381.105220423 Force two-norm initial, final = 3.62078 0.000138687 Force max component initial, final = 2.38851 9.66782e-05 Final line search alpha, max atom move = 1 9.66782e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32272 | 0.32272 | 0.32272 | 0.0 | 83.33 Neigh | 0.023921 | 0.023921 | 0.023921 | 0.0 | 6.18 Comm | 0.0087531 | 0.0087531 | 0.0087531 | 0.0 | 2.26 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.11 Other | | 0.03139 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486017 -381.54257 -381.54257 -1972.4671 -2673.9693 -1085.2066 -2158.2254 -381.54257 0 486100 -384.31564 -384.31564 -3891.9294 -5034.3153 -4866.1636 -1775.3092 -384.31564 0 486200 -384.56027 -384.56027 8.1512702 15.373014 9.1863857 -0.1055894 -384.56027 0 486300 -384.56051 -384.56051 0.048653557 0.039081765 0.022452277 0.084426628 -384.56051 0 486400 -384.56051 -384.56051 -3.4430583e-05 0.00014333161 -0.0012436026 0.00099697928 -384.56051 0 486487 -384.56051 -384.56051 8.7541196e-09 1.5881697e-08 3.0722613e-09 7.3084004e-09 -384.56051 0 Loop time of 0.438357 on 1 procs for 470 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.542567267 -384.560506928 -384.560506928 Force two-norm initial, final = 4.66025 2.68241e-11 Force max component initial, final = 3.39092 1.96365e-11 Final line search alpha, max atom move = 1 1.96365e-11 Iterations, force evaluations = 470 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38328 | 0.38328 | 0.38328 | 0.0 | 87.44 Neigh | 0.012979 | 0.012979 | 0.012979 | 0.0 | 2.96 Comm | 0.0090084 | 0.0090084 | 0.0090084 | 0.0 | 2.06 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.12 Other | | 0.03249 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15244 ave 15244 max 15244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15244 Ave neighs/atom = 131.414 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486487 -384.82115 -384.82115 -2124.6273 -2822.4081 -1522.7439 -2028.73 -384.82115 0 486500 -384.93626 -384.93626 -97.730448 -95.916042 54.356282 -251.63158 -384.93626 0 486600 -384.9583 -384.9583 -9.2759308 -10.220926 -6.3438822 -11.262985 -384.9583 0 486700 -384.95845 -384.95845 0.26005721 1.3106529 -0.24822195 -0.28225934 -384.95845 0 486800 -384.95845 -384.95845 -0.020169205 -0.017104376 -0.0075920995 -0.035811139 -384.95845 0 486822 -384.95845 -384.95845 -0.029656172 -0.04277298 -0.024345169 -0.021850366 -384.95845 0 Loop time of 0.297189 on 1 procs for 335 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.821152767 -384.958450096 -384.958450096 Force two-norm initial, final = 4.78519 8.97799e-05 Force max component initial, final = 3.48615 5.27342e-05 Final line search alpha, max atom move = 1 5.27342e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26942 | 0.26942 | 0.26942 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056853 | 0.0056853 | 0.0056853 | 0.0 | 1.91 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.12 Other | | 0.02166 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486822 -385.12089 -385.12089 -1429.0436 -1955.5162 -888.54111 -1443.0735 -385.12089 0 486900 -385.16977 -385.16977 -0.57231572 -1.8448115 -10.662048 10.789913 -385.16977 0 487000 -385.17004 -385.17004 0.96752703 4.2771327 -1.2532658 -0.12128578 -385.17004 0 487100 -385.17004 -385.17004 0.10350218 0.11019144 0.012793113 0.18752199 -385.17004 0 487200 -385.17004 -385.17004 0.004601426 -0.01512878 0.012402776 0.016530282 -385.17004 0 487300 -385.17004 -385.17004 1.205058e-06 1.8920855e-06 1.0392407e-06 6.838478e-07 -385.17004 0 487400 -385.17004 -385.17004 -1.5819884e-09 -1.1268916e-09 -4.2720376e-09 6.5296397e-10 -385.17004 0 487433 -385.17004 -385.17004 4.0758049e-09 4.1779887e-09 4.1162762e-09 3.9331498e-09 -385.17004 0 Loop time of 0.562445 on 1 procs for 611 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.120892439 -385.170042046 -385.170042046 Force two-norm initial, final = 3.2625 9.01442e-12 Force max component initial, final = 2.40688 5.13975e-12 Final line search alpha, max atom move = 1 5.13975e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50993 | 0.50993 | 0.50993 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 1.93 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.11 Other | | 0.04093 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487433 -385.2574 -385.2574 -1125.1791 -1351.5394 -523.95638 -1500.0414 -385.2574 0 487500 -385.30534 -385.30534 7.4400227 17.689697 5.6491817 -1.0188104 -385.30534 0 487600 -385.30544 -385.30544 -0.11717557 0.89900101 -0.036962988 -1.2135647 -385.30544 0 487700 -385.30544 -385.30544 -3.5906571 -5.2943795 -4.419259 -1.0583329 -385.30544 0 487800 -385.30545 -385.30545 0.0020415978 -0.0011686829 0.014311584 -0.0070181079 -385.30545 0 487900 -385.30545 -385.30545 -5.1741505e-07 -5.8813391e-07 -1.2558824e-06 2.9177119e-07 -385.30545 0 487995 -385.30545 -385.30545 -2.3508947e-09 -2.7033942e-09 -1.8161671e-10 -4.1676733e-09 -385.30545 0 Loop time of 0.521147 on 1 procs for 562 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.257398891 -385.30544506 -385.30544506 Force two-norm initial, final = 2.65377 9.9177e-12 Force max component initial, final = 1.84248 5.11592e-12 Final line search alpha, max atom move = 1 5.11592e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47125 | 0.47125 | 0.47125 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010342 | 0.010342 | 0.010342 | 0.0 | 1.98 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.13 Other | | 0.03878 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15132 ave 15132 max 15132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15132 Ave neighs/atom = 130.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487995 -385.39374 -385.39374 -932.09785 -812.65001 -488.19038 -1495.4532 -385.39374 0 488000 -385.43832 -385.43832 352.71289 -563.55755 1263.7122 357.98398 -385.43832 0 488100 -385.45832 -385.45832 6.9522822 28.882957 -13.682616 5.6565062 -385.45832 0 488200 -385.45835 -385.45835 -0.16353721 -0.26168934 -0.36103065 0.13210837 -385.45835 0 488300 -385.45835 -385.45835 0.0022836115 0.00082814146 0.0046433684 0.0013793245 -385.45835 0 488400 -385.45835 -385.45835 2.3395075e-05 2.4015221e-05 2.6346554e-05 1.9823452e-05 -385.45835 0 488489 -385.45835 -385.45835 -1.2928668e-11 4.3286337e-10 -1.0123709e-09 5.4072151e-10 -385.45835 0 Loop time of 0.460003 on 1 procs for 494 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.393735662 -385.45834519 -385.45834519 Force two-norm initial, final = 2.28737 2.47001e-12 Force max component initial, final = 1.83291 1.23681e-12 Final line search alpha, max atom move = 1 1.23681e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41757 | 0.41757 | 0.41757 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088556 | 0.0088556 | 0.0088556 | 0.0 | 1.93 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.12 Other | | 0.03294 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488489 -385.61299 -385.61299 -752.17908 80.481208 -310.30108 -2026.7174 -385.61299 0 488500 -385.69528 -385.69528 7.2439174 -727.26353 -507.07384 1256.0691 -385.69528 0 488600 -385.75573 -385.75573 0.73152377 1.5844291 2.9311819 -2.3210397 -385.75573 0 488700 -385.75602 -385.75602 29.205099 52.170707 22.922509 12.52208 -385.75602 0 488800 -385.75604 -385.75604 -0.73026669 -0.77002869 -0.22701113 -1.1937603 -385.75604 0 488900 -385.75604 -385.75604 -2.4166461e-06 -3.6577464e-06 -7.3327385e-07 -2.8589182e-06 -385.75604 0 489000 -385.75604 -385.75604 -1.8868917e-10 9.7645217e-09 -1.340792e-08 3.077331e-09 -385.75604 0 489035 -385.75604 -385.75604 3.1238578e-09 3.6899825e-09 1.5378773e-09 4.1437138e-09 -385.75604 0 Loop time of 0.536016 on 1 procs for 546 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.612986983 -385.756040166 -385.756040166 Force two-norm initial, final = 2.62959 7.61215e-12 Force max component initial, final = 2.47681 5.07669e-12 Final line search alpha, max atom move = 1 5.07669e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47312 | 0.47312 | 0.47312 | 0.0 | 88.27 Neigh | 0.013972 | 0.013972 | 0.013972 | 0.0 | 2.61 Comm | 0.011208 | 0.011208 | 0.011208 | 0.0 | 2.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.11 Other | | 0.037 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15316 ave 15316 max 15316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15316 Ave neighs/atom = 132.034 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489035 -386.0439 -386.0439 -708.64898 783.439 -343.55626 -2565.8297 -386.0439 0 489100 -386.26641 -386.26641 532.76564 315.02618 496.89386 786.37688 -386.26641 0 489200 -386.27566 -386.27566 19.560112 24.358459 28.852612 5.4692635 -386.27566 0 489300 -386.27567 -386.27567 -0.027462666 -0.065778152 0.0091748953 -0.025784742 -386.27567 0 489379 -386.27567 -386.27567 1.4690168e-05 0.00017716137 7.8953336e-05 -0.0002120442 -386.27567 0 Loop time of 0.325459 on 1 procs for 344 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.043903767 -386.27567325 -386.27567325 Force two-norm initial, final = 3.43906 7.40499e-07 Force max component initial, final = 3.11716 2.58595e-07 Final line search alpha, max atom move = 1 2.58595e-07 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29419 | 0.29419 | 0.29419 | 0.0 | 90.39 Neigh | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.37 Comm | 0.0062749 | 0.0062749 | 0.0062749 | 0.0 | 1.93 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.12 Other | | 0.02334 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2135 ave 2135 max 2135 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: 15504 ave 15504 max 15504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15504 Ave neighs/atom = 133.655 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489379 -386.34923 -386.34923 -19.218564 2987.2578 30.490369 -3075.4038 -386.34923 0 489400 -386.805 -386.805 76.426311 783.08577 -626.07553 72.268687 -386.805 0 489500 -387.14705 -387.14705 -335.45025 30.097515 -96.283714 -940.16456 -387.14705 0 489600 -387.1558 -387.1558 -16.102411 -23.619153 -1.8406973 -22.847384 -387.1558 0 489700 -387.1559 -387.1559 -0.8414282 -0.92715021 -0.59240012 -1.0047343 -387.1559 0 489800 -387.1559 -387.1559 -0.018959468 -0.016332341 -0.016523332 -0.024022733 -387.1559 0 489900 -387.1559 -387.1559 0.0014134649 0.0053144978 -0.0030807664 0.0020066634 -387.1559 0 490000 -387.1559 -387.1559 -3.8150775e-05 -0.0002098225 4.6153275e-05 4.9216902e-05 -387.1559 0 490028 -387.1559 -387.1559 -2.0579426e-05 -1.7447084e-05 -1.8415558e-05 -2.5875636e-05 -387.1559 0 Loop time of 0.623499 on 1 procs for 649 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.349229356 -387.155898824 -387.155898824 Force two-norm initial, final = 5.30535 5.34225e-08 Force max component initial, final = 3.71265 3.15194e-08 Final line search alpha, max atom move = 1 3.15194e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5652 | 0.5652 | 0.5652 | 0.0 | 90.65 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.07 Comm | 0.01151 | 0.01151 | 0.01151 | 0.0 | 1.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.22 Other | | 0.0448 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15820 ave 15820 max 15820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15820 Ave neighs/atom = 136.379 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490028 -386.79481 -386.79481 764.53726 1865.4762 395.01359 33.121992 -386.79481 0 490100 -387.09694 -387.09694 -13.508196 -14.801415 -17.068834 -8.654338 -387.09694 0 490200 -387.09694 -387.09694 -0.00012170423 -8.9968754e-06 -0.0003663264 1.0210577e-05 -387.09694 0 490300 -387.09694 -387.09694 1.58008e-08 -6.0962634e-08 -3.7864125e-08 1.4622916e-07 -387.09694 0 490319 -387.09694 -387.09694 -1.880642e-09 1.9735294e-08 3.4023695e-09 -2.8779589e-08 -387.09694 0 Loop time of 0.28308 on 1 procs for 291 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.794810389 -387.096940258 -387.096940258 Force two-norm initial, final = 2.80487 4.20221e-11 Force max component initial, final = 2.22876 3.4396e-11 Final line search alpha, max atom move = 1 3.4396e-11 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25744 | 0.25744 | 0.25744 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052106 | 0.0052106 | 0.0052106 | 0.0 | 1.84 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.12 Other | | 0.02002 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15756 ave 15756 max 15756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15756 Ave neighs/atom = 135.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490319 -384.99491 -384.99491 4687.2448 6222.7637 1572.7052 6266.2656 -384.99491 0 490400 -385.57758 -385.57758 -49.852283 -157.68781 15.404583 -7.2736188 -385.57758 0 490500 -385.57811 -385.57811 -0.81170275 -2.9994932 -2.3492413 2.9136263 -385.57811 0 490600 -385.57811 -385.57811 -0.0075896932 -0.0087664861 -0.0052749192 -0.0087276744 -385.57811 0 490632 -385.57811 -385.57811 0.0013785152 0.00083384274 0.0006241494 0.0026775535 -385.57811 0 Loop time of 0.308277 on 1 procs for 313 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.994910116 -385.578111325 -385.578111325 Force two-norm initial, final = 10.9698 3.78463e-06 Force max component initial, final = 7.48483 3.18965e-06 Final line search alpha, max atom move = 1 3.18965e-06 Iterations, force evaluations = 313 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28126 | 0.28126 | 0.28126 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054734 | 0.0054734 | 0.0054734 | 0.0 | 1.78 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.10 Other | | 0.02116 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490632 -382.68947 -382.68947 6740.2411 6529.2938 2408.7765 11282.653 -382.68947 0 490700 -383.80008 -383.80008 -355.22166 -266.66776 -755.44848 -43.548728 -383.80008 0 490800 -383.81403 -383.81403 -4.2972857 20.793038 -19.291104 -14.393791 -383.81403 0 490900 -383.81421 -383.81421 6.2162471 8.1016557 4.2257021 6.3213834 -383.81421 0 491000 -383.81424 -383.81424 -0.26373791 0.081386583 -0.68330294 -0.18929738 -383.81424 0 491100 -383.81424 -383.81424 -0.34624716 -0.080281693 -0.46532433 -0.49313545 -383.81424 0 491200 -383.81424 -383.81424 -0.68831679 -1.6979681 -0.40387958 0.036897324 -383.81424 0 491300 -383.81424 -383.81424 0.10483538 0.10033106 0.050634943 0.16354014 -383.81424 0 491400 -383.81424 -383.81424 -0.0062253702 0.0086585338 -0.013833064 -0.013501581 -383.81424 0 491500 -383.81424 -383.81424 -4.005765e-05 -8.4697759e-05 -0.00017725364 0.00014177845 -383.81424 0 491600 -383.81424 -383.81424 -1.5323097e-06 -1.0302248e-05 -1.3942753e-05 1.9648072e-05 -383.81424 0 491700 -383.81424 -383.81424 -3.0375798e-07 -3.0980646e-07 -2.650661e-07 -3.3640138e-07 -383.81424 0 491790 -383.81424 -383.81424 -2.1634373e-09 -1.6683715e-09 1.6124245e-09 -6.4343649e-09 -383.81424 0 Loop time of 1.08213 on 1 procs for 1158 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.689470899 -383.814243722 -383.814243722 Force two-norm initial, final = 16.2315 1.88632e-11 Force max component initial, final = 13.548 7.65902e-12 Final line search alpha, max atom move = 1 7.65902e-12 Iterations, force evaluations = 1158 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97978 | 0.97978 | 0.97978 | 0.0 | 90.54 Neigh | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.04 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 2.11 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.13 Other | | 0.07743 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491790 -381.98095 -381.98095 4562.5714 2344.2129 1266.9192 10076.582 -381.98095 0 491800 -382.47353 -382.47353 -610.9421 -701.06637 -528.57575 -603.18419 -382.47353 0 491900 -382.70318 -382.70318 57.063333 -80.367423 -48.944024 300.50145 -382.70318 0 492000 -382.89107 -382.89107 -96.718499 -76.754594 -39.601844 -173.79906 -382.89107 0 492100 -382.89559 -382.89559 -3.7968276 -1.5169659 9.2117237 -19.085241 -382.89559 0 492200 -382.89579 -382.89579 7.4938951 7.413102 11.008894 4.0596895 -382.89579 0 492300 -382.8958 -382.8958 0.049248166 -0.059716347 0.15403941 0.053421433 -382.8958 0 492400 -382.8958 -382.8958 -4.6841318e-06 -4.0054401e-06 1.1039396e-05 -2.1086351e-05 -382.8958 0 492500 -382.8958 -382.8958 5.2187589e-09 3.893922e-09 3.8741582e-10 1.1374939e-08 -382.8958 0 492501 -382.8958 -382.8958 -5.1709019e-09 -7.3774229e-09 -6.2451525e-09 -1.8901304e-09 -382.8958 0 Loop time of 0.673675 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.98094615 -382.895797018 -382.895797018 Force two-norm initial, final = 12.9633 1.48999e-11 Force max component initial, final = 12.2576 9.15594e-12 Final line search alpha, max atom move = 1 9.15594e-12 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58337 | 0.58337 | 0.58337 | 0.0 | 86.60 Neigh | 0.021949 | 0.021949 | 0.021949 | 0.0 | 3.26 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 2.91 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.11 Other | | 0.04787 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492501 -381.97469 -381.97469 3910.196 2278.7491 945.7109 8506.1279 -381.97469 0 492600 -382.28794 -382.28794 -19.981016 -22.436157 -34.277733 -3.2291597 -382.28794 0 492700 -382.29059 -382.29059 3.4393571 -0.93249719 4.3288616 6.921707 -382.29059 0 492800 -382.29062 -382.29062 0.060299337 0.06402676 0.45821205 -0.3413408 -382.29062 0 492900 -382.29062 -382.29062 -0.0010259846 -0.0010669392 -0.0024138155 0.00040280096 -382.29062 0 493000 -382.29062 -382.29062 -1.7391617e-07 6.2664484e-07 -7.293735e-07 -4.1901984e-07 -382.29062 0 493095 -382.29062 -382.29062 2.9890077e-09 3.3222847e-09 1.8192556e-09 3.8254828e-09 -382.29062 0 Loop time of 0.568445 on 1 procs for 594 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.974686613 -382.290616502 -382.290616502 Force two-norm initial, final = 11.0908 7.51141e-12 Force max component initial, final = 10.5063 4.71432e-12 Final line search alpha, max atom move = 1 4.71432e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49497 | 0.49497 | 0.49497 | 0.0 | 87.07 Neigh | 0.020388 | 0.020388 | 0.020388 | 0.0 | 3.59 Comm | 0.011824 | 0.011824 | 0.011824 | 0.0 | 2.08 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.04054 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493095 -381.81022 -381.81022 3313.3302 1679.2872 1401.25 6859.4534 -381.81022 0 493100 -381.91191 -381.91191 -1358.8439 -387.19533 -2407.6013 -1281.7349 -381.91191 0 493200 -382.02525 -382.02525 -62.707648 51.046239 -105.11622 -134.05296 -382.02525 0 493300 -382.03156 -382.03156 -6.119768 -18.066982 21.408221 -21.700543 -382.03156 0 493400 -382.03162 -382.03162 -4.8419399 -2.3482762 -0.99079809 -11.186745 -382.03162 0 493500 -382.03162 -382.03162 0.0086442322 0.092582137 0.038176733 -0.10482617 -382.03162 0 493600 -382.03162 -382.03162 4.4109548e-06 -4.8557761e-05 4.8449849e-05 1.3340776e-05 -382.03162 0 493700 -382.03162 -382.03162 -5.8679772e-08 4.5578683e-07 -4.3510895e-07 -1.9671719e-07 -382.03162 0 493730 -382.03162 -382.03162 -7.1610049e-08 -6.4147515e-08 -6.0709168e-08 -8.9973463e-08 -382.03162 0 Loop time of 0.596388 on 1 procs for 635 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.810218471 -382.031624665 -382.031624665 Force two-norm initial, final = 9.06767 1.58108e-10 Force max component initial, final = 8.54025 1.12007e-10 Final line search alpha, max atom move = 1 1.12007e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52622 | 0.52622 | 0.52622 | 0.0 | 88.23 Neigh | 0.014539 | 0.014539 | 0.014539 | 0.0 | 2.44 Comm | 0.011928 | 0.011928 | 0.011928 | 0.0 | 2.00 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.11 Other | | 0.04291 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14900 Ave neighs/atom = 128.448 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493730 -381.79964 -381.79964 2159.1809 1352.5573 678.96035 4446.0252 -381.79964 0 493800 -381.88967 -381.88967 -72.956269 -200.09896 -7.9583042 -10.811542 -381.88967 0 493900 -381.89339 -381.89339 1.4178305 -2.2483385 2.4442194 4.0576104 -381.89339 0 494000 -381.8935 -381.8935 1.0188429 0.10200592 0.7849519 2.169571 -381.8935 0 494100 -381.8935 -381.8935 -0.64139395 -0.73914154 -0.6402173 -0.544823 -381.8935 0 494166 -381.8935 -381.8935 -0.026495758 -0.019410012 -0.0041961281 -0.055881134 -381.8935 0 Loop time of 0.405505 on 1 procs for 436 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.799635198 -381.893500434 -381.893500434 Force two-norm initial, final = 5.97115 7.92408e-05 Force max component initial, final = 5.58678 7.0269e-05 Final line search alpha, max atom move = 1 7.0269e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36619 | 0.36619 | 0.36619 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078974 | 0.0078974 | 0.0078974 | 0.0 | 1.95 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.12 Other | | 0.03086 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14928 ave 14928 max 14928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14928 Ave neighs/atom = 128.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494166 -381.64072 -381.64072 2199.1543 2508.4543 899.06091 3189.9477 -381.64072 0 494200 -381.70067 -381.70067 78.08625 299.41643 52.503857 -117.66154 -381.70067 0 494300 -381.7138 -381.7138 23.231923 25.698508 12.935424 31.061837 -381.7138 0 494400 -381.71408 -381.71408 6.8300932 0.57525402 16.315746 3.5992796 -381.71408 0 494500 -381.71409 -381.71409 1.2874279 -1.0375827 3.364639 1.5352273 -381.71409 0 494600 -381.71409 -381.71409 0.087427012 0.10209374 0.011425385 0.14876191 -381.71409 0 494700 -381.71409 -381.71409 -5.7158379e-05 3.0502342e-05 -4.4657517e-05 -0.00015731996 -381.71409 0 494800 -381.71409 -381.71409 3.3709216e-07 -6.6845403e-07 -1.0538652e-07 1.785117e-06 -381.71409 0 494900 -381.71409 -381.71409 5.0089462e-09 1.2665214e-08 2.6676838e-09 -3.0605929e-10 -381.71409 0 494924 -381.71409 -381.71409 3.8427711e-09 -8.9819656e-10 -1.7881077e-09 1.4214617e-08 -381.71409 0 Loop time of 0.705643 on 1 procs for 758 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.640718404 -381.714089182 -381.714089182 Force two-norm initial, final = 5.2902 1.96209e-11 Force max component initial, final = 4.029 1.79824e-11 Final line search alpha, max atom move = 1 1.79824e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63504 | 0.63504 | 0.63504 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 1.99 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.12 Other | | 0.05558 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494924 -381.27589 -381.27589 1922.6156 2610.7781 869.51414 2287.5546 -381.27589 0 495000 -381.36236 -381.36236 -5.8359751 -51.456072 9.5440197 24.404126 -381.36236 0 495100 -381.36433 -381.36433 -0.6872206 -1.1256569 -1.7062467 0.77024184 -381.36433 0 495200 -381.36433 -381.36433 0.22238053 0.40221932 0.16349384 0.10142843 -381.36433 0 495300 -381.36433 -381.36433 0.082287729 0.26270798 0.012426431 -0.028271226 -381.36433 0 495345 -381.36433 -381.36433 -1.964366e-05 -0.00014889454 0.00073509431 -0.00064513075 -381.36433 0 Loop time of 0.399313 on 1 procs for 421 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.27589154 -381.364332733 -381.364332733 Force two-norm initial, final = 4.61136 1.58048e-06 Force max component initial, final = 3.31469 9.36684e-07 Final line search alpha, max atom move = 1 9.36684e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36145 | 0.36145 | 0.36145 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077074 | 0.0077074 | 0.0077074 | 0.0 | 1.93 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.11 Other | | 0.02965 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495345 -380.67679 -380.67679 2105.9622 2777.7277 1093.2404 2446.9187 -380.67679 0 495400 -380.82868 -380.82868 33.188944 48.531659 32.282472 18.752702 -380.82868 0 495500 -380.83285 -380.83285 14.071645 26.446254 5.5872446 10.181436 -380.83285 0 495600 -380.83288 -380.83288 1.1443829 -1.3467175 5.306734 -0.52686792 -380.83288 0 495700 -380.83288 -380.83288 -0.029212933 -0.036024987 0.025584215 -0.077198025 -380.83288 0 495785 -380.83288 -380.83288 0.0057229691 0.0071204851 -0.0033597562 0.013408178 -380.83288 0 Loop time of 0.395452 on 1 procs for 440 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.676794907 -380.832881338 -380.832881338 Force two-norm initial, final = 5.10331 1.99233e-05 Force max component initial, final = 3.54021 1.71128e-05 Final line search alpha, max atom move = 1 1.71128e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3554 | 0.3554 | 0.3554 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080392 | 0.0080392 | 0.0080392 | 0.0 | 2.03 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.12 Other | | 0.03146 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495785 -380.10134 -380.10134 2243.9694 2834.063 1301.4104 2596.4347 -380.10134 0 495800 -380.28718 -380.28718 -966.22689 -1698.6207 -172.61981 -1027.4401 -380.28718 0 495900 -380.31627 -380.31627 23.422251 4.6954769 16.513492 49.057785 -380.31627 0 496000 -380.31649 -380.31649 -0.5246058 -1.4948162 -0.57888228 0.49988103 -380.31649 0 496100 -380.31649 -380.31649 0.10405315 0.16134445 0.1082699 0.042545118 -380.31649 0 496136 -380.31649 -380.31649 0.0093858043 0.0037578938 0.0032025284 0.021196991 -380.31649 0 Loop time of 0.333454 on 1 procs for 351 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.101343907 -380.31649173 -380.31649173 Force two-norm initial, final = 5.54561 3.2845e-05 Force max component initial, final = 3.62881 2.71784e-05 Final line search alpha, max atom move = 1 2.71784e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30304 | 0.30304 | 0.30304 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063682 | 0.0063682 | 0.0063682 | 0.0 | 1.91 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.12 Other | | 0.02357 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496136 -379.64836 -379.64836 1836.0775 2030.9448 889.22001 2588.0678 -379.64836 0 496200 -379.84772 -379.84772 123.47306 471.65633 -106.32324 5.0861014 -379.84772 0 496300 -379.85755 -379.85755 -2.9678622 -2.5970551 -1.6424111 -4.6641205 -379.85755 0 496400 -379.8576 -379.8576 0.2939482 1.2400292 1.5430329 -1.9012176 -379.8576 0 496500 -379.8576 -379.8576 0.00034526564 0.00040299754 0.00025400305 0.00037879633 -379.8576 0 496532 -379.8576 -379.8576 8.7483738e-08 -1.4770668e-07 -2.7549866e-07 6.8565656e-07 -379.8576 0 Loop time of 0.358014 on 1 procs for 396 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.64836266 -379.857598821 -379.857598821 Force two-norm initial, final = 4.87188 1.82001e-08 Force max component initial, final = 3.32746 4.24553e-09 Final line search alpha, max atom move = 1 4.24553e-09 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32354 | 0.32354 | 0.32354 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071645 | 0.0071645 | 0.0071645 | 0.0 | 2.00 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.12 Other | | 0.02683 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496532 -379.39589 -379.39589 1118.9817 809.94827 622.32839 1924.6683 -379.39589 0 496600 -379.58388 -379.58388 -37.347665 -25.620691 -148.94101 62.518709 -379.58388 0 496700 -379.59532 -379.59532 -55.65323 -27.387455 13.881128 -153.45336 -379.59532 0 496800 -379.59557 -379.59557 -0.79657639 0.98455636 -1.7195076 -1.6547779 -379.59557 0 496900 -379.59557 -379.59557 -0.052295911 0.070222238 -0.56571714 0.33860717 -379.59557 0 497000 -379.59557 -379.59557 -0.0086330742 -0.019353871 -0.005871084 -0.00067426766 -379.59557 0 497100 -379.59557 -379.59557 0.0001243371 0.000203084 4.6589334e-05 0.00012333797 -379.59557 0 497200 -379.59557 -379.59557 -4.4363968e-07 -1.5107781e-05 8.0036097e-06 5.7732526e-06 -379.59557 0 497261 -379.59557 -379.59557 2.853373e-08 1.7823197e-07 -1.5714413e-07 6.4513348e-08 -379.59557 0 Loop time of 0.674118 on 1 procs for 729 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.395891466 -379.595573112 -379.595573112 Force two-norm initial, final = 3.51497 5.88828e-10 Force max component initial, final = 2.48253 2.30053e-10 Final line search alpha, max atom move = 1 2.30053e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59849 | 0.59849 | 0.59849 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 2.00 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.12 Other | | 0.06119 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497261 -379.35249 -379.35249 72.558811 -390.54939 80.372682 527.85314 -379.35249 0 497300 -379.54317 -379.54317 -41.126721 -196.59843 88.318926 -15.100661 -379.54317 0 497400 -379.56569 -379.56569 20.769044 -21.037315 25.194555 58.149892 -379.56569 0 497500 -379.56635 -379.56635 0.17226473 1.322306 -1.9851035 1.1795917 -379.56635 0 497600 -379.56635 -379.56635 -0.063270251 -0.32799932 0.1720151 -0.033826529 -379.56635 0 497700 -379.56635 -379.56635 -0.0035019074 -0.005247848 -0.0033369661 -0.0019209081 -379.56635 0 497800 -379.56635 -379.56635 1.5697208e-05 0.00032452752 -5.1892606e-05 -0.00022554329 -379.56635 0 497900 -379.56635 -379.56635 1.2082454e-05 -4.9658032e-06 1.599164e-05 2.5221526e-05 -379.56635 0 497984 -379.56635 -379.56635 3.5540889e-08 -2.3774833e-07 1.1504183e-07 2.2932917e-07 -379.56635 0 Loop time of 0.653358 on 1 procs for 723 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.352486673 -379.566354066 -379.566354066 Force two-norm initial, final = 2.17045 5.15726e-10 Force max component initial, final = 0.77577 3.06702e-10 Final line search alpha, max atom move = 1 3.06702e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59134 | 0.59134 | 0.59134 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012816 | 0.012816 | 0.012816 | 0.0 | 1.96 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.13 Other | | 0.04824 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497984 -379.55247 -379.55247 -503.54807 -876.24415 -253.0147 -381.38536 -379.55247 0 498000 -379.70013 -379.70013 -44.069473 -43.876164 -78.654451 -9.6778054 -379.70013 0 498100 -379.71023 -379.71023 -51.644068 -15.600137 -60.474872 -78.857195 -379.71023 0 498200 -379.71056 -379.71056 -1.3070475 6.3651932 -10.538242 0.25190614 -379.71056 0 498300 -379.71057 -379.71057 -0.13596134 -0.18232001 -0.090019033 -0.13554499 -379.71057 0 498400 -379.71057 -379.71057 -0.00023954623 -0.00025689926 -0.00023424954 -0.00022748989 -379.71057 0 498500 -379.71057 -379.71057 -2.7647652e-08 1.8204171e-07 -3.3632071e-08 -2.3135259e-07 -379.71057 0 498556 -379.71057 -379.71057 -9.496259e-10 1.2338146e-09 -1.004919e-09 -3.0777733e-09 -379.71057 0 Loop time of 0.524651 on 1 procs for 572 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.552467729 -379.71056631 -379.71056631 Force two-norm initial, final = 2.18292 6.43061e-12 Force max component initial, final = 1.13025 3.96765e-12 Final line search alpha, max atom move = 1 3.96765e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47357 | 0.47357 | 0.47357 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010111 | 0.010111 | 0.010111 | 0.0 | 1.93 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.12 Other | | 0.04022 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498556 -379.84736 -379.84736 -1420.1794 -2181.0718 -450.28758 -1629.179 -379.84736 0 498600 -380.02522 -380.02522 44.315301 69.124408 129.04909 -65.227598 -380.02522 0 498700 -380.02832 -380.02832 -0.051555158 8.5164373 -8.913269 0.24216622 -380.02832 0 498800 -380.02832 -380.02832 0.47608176 0.52971552 0.48447728 0.41405248 -380.02832 0 498900 -380.02832 -380.02832 -0.00010426969 -0.11749324 0.10392972 0.013250717 -380.02832 0 499000 -380.02832 -380.02832 -0.00018793747 -0.00013684961 -0.0001413912 -0.00028557161 -380.02832 0 499037 -380.02832 -380.02832 1.5407242e-07 -1.0308761e-06 -4.8691006e-06 6.362194e-06 -380.02832 0 Loop time of 0.442814 on 1 procs for 481 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.847359281 -380.028321936 -380.028321936 Force two-norm initial, final = 3.91598 1.08667e-08 Force max component initial, final = 2.81063 8.1915e-09 Final line search alpha, max atom move = 1 8.1915e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4003 | 0.4003 | 0.4003 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087531 | 0.0087531 | 0.0087531 | 0.0 | 1.98 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.12 Other | | 0.03313 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499037 -380.29553 -380.29553 -1499.8628 -1842.4384 -756.32471 -1900.8252 -380.29553 0 499100 -380.47538 -380.47538 174.02369 232.63452 124.03754 165.39902 -380.47538 0 499200 -380.48204 -380.48204 19.820701 17.343271 20.893096 21.225734 -380.48204 0 499300 -380.48224 -380.48224 1.8318527 0.96571279 -0.33883943 4.8686848 -380.48224 0 499400 -380.48224 -380.48224 0.19340754 0.36221351 -0.8484655 1.0664746 -380.48224 0 499500 -380.48224 -380.48224 0.0067088984 0.014759114 -0.0011511984 0.0065187796 -380.48224 0 499600 -380.48224 -380.48224 0.00015264479 0.00043436327 0.00034052272 -0.00031695163 -380.48224 0 499665 -380.48224 -380.48224 -0.00081374926 -0.0005449803 -0.0010588404 -0.00083742705 -380.48224 0 Loop time of 0.549785 on 1 procs for 628 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.295529467 -380.482241693 -380.482241693 Force two-norm initial, final = 3.79227 1.87211e-06 Force max component initial, final = 2.44131 1.35339e-06 Final line search alpha, max atom move = 1 1.35339e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49727 | 0.49727 | 0.49727 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 2.00 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.12 Other | | 0.04078 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499665 -380.8466 -380.8466 -1967.9524 -2448.6716 -1042.2526 -2412.933 -380.8466 0 499700 -381.02371 -381.02371 -629.68469 365.07306 -1354.1256 -900.00154 -381.02371 0 499800 -381.06007 -381.06007 -39.053068 96.565986 -87.409026 -126.31616 -381.06007 0 499900 -381.0634 -381.0634 -26.69344 -6.9859341 7.1857276 -80.280113 -381.0634 0 500000 -381.06346 -381.06346 -0.13644025 -0.0085463473 -0.203203 -0.19757139 -381.06346 0 500100 -381.06346 -381.06346 0.02374084 0.0016022901 -0.0082114288 0.077831658 -381.06346 0 500200 -381.06346 -381.06346 0.0019298163 0.012868006 -0.013034656 0.0059560988 -381.06346 0 500300 -381.06346 -381.06346 0.00049715088 0.00016418667 0.0009387748 0.00038849116 -381.06346 0 500400 -381.06346 -381.06346 6.5356766e-09 -1.3223504e-07 -1.5973486e-09 1.5343942e-07 -381.06346 0 500475 -381.06346 -381.06346 -1.14569e-09 -5.0698753e-10 -3.2148722e-11 -2.8979339e-09 -381.06346 0 Loop time of 0.74294 on 1 procs for 810 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.84660306 -381.063460941 -381.063460941 Force two-norm initial, final = 4.73943 8.31729e-12 Force max component initial, final = 3.12963 3.70285e-12 Final line search alpha, max atom move = 1 3.70285e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66105 | 0.66105 | 0.66105 | 0.0 | 88.98 Neigh | 0.011425 | 0.011425 | 0.011425 | 0.0 | 1.54 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 2.02 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.11 Other | | 0.05442 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500475 -381.1068 -381.1068 -672.8492 708.67484 -885.30542 -1841.917 -381.1068 0 500500 -381.14618 -381.14618 63.544051 -27.282371 45.430819 172.4837 -381.14618 0 500600 -381.14703 -381.14703 -1.4247345 -9.4387809 3.116798 2.0477794 -381.14703 0 500700 -381.14708 -381.14708 1.6996863 1.3734268 3.2232031 0.502429 -381.14708 0 500800 -381.14708 -381.14708 0.064853017 0.032648789 0.072215621 0.089694641 -381.14708 0 500900 -381.14708 -381.14708 -0.00089242575 0.00063103369 0.0019219817 -0.0052302926 -381.14708 0 501000 -381.14708 -381.14708 -1.2883346e-06 2.5657834e-06 -8.2942506e-06 1.8634633e-06 -381.14708 0 501100 -381.14708 -381.14708 3.694299e-08 -3.1217739e-09 6.985406e-08 4.4096682e-08 -381.14708 0 501200 -381.14708 -381.14708 -3.8545833e-10 3.1423168e-10 -3.0011173e-09 1.5305106e-09 -381.14708 0 501238 -381.14708 -381.14708 -1.4384181e-09 2.9438962e-09 -3.5497799e-09 -3.7093705e-09 -381.14708 0 Loop time of 0.698686 on 1 procs for 763 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.106795916 -381.147084522 -381.147084522 Force two-norm initial, final = 2.87317 7.95134e-12 Force max component initial, final = 2.33762 4.70766e-12 Final line search alpha, max atom move = 1 4.70766e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62914 | 0.62914 | 0.62914 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013727 | 0.013727 | 0.013727 | 0.0 | 1.96 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.12 Other | | 0.05483 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14900 Ave neighs/atom = 128.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501238 -381.60308 -381.60308 -2121.6417 -2296.6052 -1394.2576 -2674.0624 -381.60308 0 501300 -381.8189 -381.8189 620.31008 502.13725 539.34698 819.44601 -381.8189 0 501400 -381.82865 -381.82865 -2.0634437 6.056942 -4.3911748 -7.8560982 -381.82865 0 501500 -381.82874 -381.82874 -0.48388259 0.062886824 -1.7295577 0.21502312 -381.82874 0 501600 -381.82874 -381.82874 -0.60718246 -0.42525231 -0.82811128 -0.56818379 -381.82874 0 501700 -381.82874 -381.82874 -1.917618e-05 -6.7507229e-05 3.6159017e-06 6.3627867e-06 -381.82874 0 501800 -381.82874 -381.82874 -1.0799014e-06 -1.0291584e-06 -1.4400237e-06 -7.7052217e-07 -381.82874 0 501838 -381.82874 -381.82874 8.1750416e-09 8.6431937e-09 8.4382708e-09 7.4436603e-09 -381.82874 0 Loop time of 0.548664 on 1 procs for 600 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.603079896 -381.828743104 -381.828743104 Force two-norm initial, final = 4.9023 1.87712e-11 Force max component initial, final = 3.38893 1.0892e-11 Final line search alpha, max atom move = 1 1.0892e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49327 | 0.49327 | 0.49327 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 2.06 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.12 Other | | 0.04332 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501838 -382.16451 -382.16451 -2114.6903 -2221.8893 -1227.1741 -2895.0076 -382.16451 0 501900 -383.25738 -383.25738 -3761.5867 -13130.959 2670.3336 -824.1347 -383.25738 0 502000 -384.92383 -384.92383 -108.86793 37.926085 -1046.7705 682.24059 -384.92383 0 502100 -384.94384 -384.94384 -5.3126603 -4.0962539 -9.6976095 -2.1441174 -384.94384 0 502200 -384.94385 -384.94385 0.079073914 0.031466558 0.11890378 0.086851406 -384.94385 0 502300 -384.94385 -384.94385 -0.0012232793 -0.0020793006 -0.0012818991 -0.00030863826 -384.94385 0 502400 -384.94385 -384.94385 -1.6405257e-08 -2.0915967e-07 1.6560876e-07 -5.6648566e-09 -384.94385 0 502471 -384.94385 -384.94385 -4.8553202e-09 -5.0270162e-10 -4.530821e-09 -9.5324381e-09 -384.94385 0 Loop time of 0.612865 on 1 procs for 633 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.164513521 -384.943850697 -384.943850697 Force two-norm initial, final = 4.9002 1.54303e-11 Force max component initial, final = 3.64889 1.20467e-11 Final line search alpha, max atom move = 1 1.20467e-11 Iterations, force evaluations = 633 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53477 | 0.53477 | 0.53477 | 0.0 | 87.26 Neigh | 0.021474 | 0.021474 | 0.021474 | 0.0 | 3.50 Comm | 0.012677 | 0.012677 | 0.012677 | 0.0 | 2.07 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.11 Other | | 0.04314 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502471 -385.26559 -385.26559 -1972.6152 -2865.8824 -1029.4927 -2022.4705 -385.26559 0 502500 -385.35332 -385.35332 -76.615758 3.7272459 -59.820956 -173.75356 -385.35332 0 502600 -385.356 -385.356 4.4787263 6.4386557 7.5591084 -0.56158534 -385.356 0 502700 -385.35602 -385.35602 0.017580737 0.66857529 -0.81648631 0.20065324 -385.35602 0 502800 -385.35602 -385.35602 0.0053030788 0.0048698613 0.0089172951 0.00212208 -385.35602 0 502900 -385.35602 -385.35602 -2.646201e-07 -2.9561569e-07 -2.2477123e-07 -2.7347337e-07 -385.35602 0 502911 -385.35602 -385.35602 1.7015846e-08 1.7217578e-08 1.7932378e-08 1.5897581e-08 -385.35602 0 Loop time of 0.385568 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.265588296 -385.356016497 -385.356016497 Force two-norm initial, final = 4.573 4.83755e-11 Force max component initial, final = 3.52402 2.19727e-11 Final line search alpha, max atom move = 1 2.19727e-11 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34954 | 0.34954 | 0.34954 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075274 | 0.0075274 | 0.0075274 | 0.0 | 1.95 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.11 Other | | 0.02798 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15204 ave 15204 max 15204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15204 Ave neighs/atom = 131.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502911 -385.53195 -385.53195 -1615.628 -2165.9263 -590.9704 -2089.9874 -385.53195 0 503000 -385.59867 -385.59867 -12.157637 -9.8446806 25.294429 -51.922659 -385.59867 0 503100 -385.59868 -385.59868 -0.042065961 -0.033664373 -0.013289929 -0.079243581 -385.59868 0 503200 -385.59868 -385.59868 -1.9882222e-05 -1.8222152e-05 4.6904007e-06 -4.6114914e-05 -385.59868 0 503300 -385.59868 -385.59868 3.6822065e-07 3.8611535e-07 3.6747597e-07 3.5107063e-07 -385.59868 0 503316 -385.59868 -385.59868 3.7360201e-11 -6.276491e-09 5.0409865e-11 6.3381618e-09 -385.59868 0 Loop time of 0.378549 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.531948884 -385.598676906 -385.598676906 Force two-norm initial, final = 3.83767 3.58453e-11 Force max component initial, final = 2.65415 9.27069e-12 Final line search alpha, max atom move = 1 9.27069e-12 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34426 | 0.34426 | 0.34426 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070574 | 0.0070574 | 0.0070574 | 0.0 | 1.86 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.12 Other | | 0.02671 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503316 -385.71634 -385.71634 -1254.2869 -1726.8308 -364.14697 -1671.8829 -385.71634 0 503400 -385.7901 -385.7901 19.135161 14.383147 22.553703 20.468635 -385.7901 0 503500 -385.79015 -385.79015 0.44180213 0.2319888 0.99473413 0.098683448 -385.79015 0 503600 -385.79015 -385.79015 -0.014525625 -0.022572511 -0.0037131431 -0.017291222 -385.79015 0 503700 -385.79015 -385.79015 1.4338882e-07 -3.4219045e-06 1.2832549e-06 2.5688161e-06 -385.79015 0 503800 -385.79015 -385.79015 9.2352017e-09 7.1890111e-09 1.7397177e-08 3.1194165e-09 -385.79015 0 503826 -385.79015 -385.79015 1.4319159e-09 2.1413523e-09 1.0890732e-09 1.0653222e-09 -385.79015 0 Loop time of 0.462865 on 1 procs for 510 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.716337836 -385.790149672 -385.790149672 Force two-norm initial, final = 3.08442 3.72984e-12 Force max component initial, final = 2.11004 2.61156e-12 Final line search alpha, max atom move = 1 2.61156e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41936 | 0.41936 | 0.41936 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087569 | 0.0087569 | 0.0087569 | 0.0 | 1.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.12 Other | | 0.03411 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15264 ave 15264 max 15264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15264 Ave neighs/atom = 131.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503826 -385.96026 -385.96026 -913.60838 -658.62218 -333.6034 -1748.5996 -385.96026 0 503900 -386.10971 -386.10971 -346.29363 -478.52791 -461.75952 -98.593467 -386.10971 0 504000 -386.11834 -386.11834 9.8777132 29.31025 13.091971 -12.769081 -386.11834 0 504100 -386.11845 -386.11845 -2.450652 1.6973949 -5.714898 -3.334453 -386.11845 0 504200 -386.11845 -386.11845 0.00041801118 0.0010229192 -0.00089149699 0.0011226114 -386.11845 0 504268 -386.11845 -386.11845 -1.1833367e-05 -1.2678638e-05 -1.1135165e-05 -1.1686297e-05 -386.11845 0 Loop time of 0.443764 on 1 procs for 442 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.960264445 -386.118446702 -386.118446702 Force two-norm initial, final = 2.47838 2.86101e-08 Force max component initial, final = 2.13027 1.53217e-08 Final line search alpha, max atom move = 1 1.53217e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37987 | 0.37987 | 0.37987 | 0.0 | 85.60 Neigh | 0.017756 | 0.017756 | 0.017756 | 0.0 | 4.00 Comm | 0.0090017 | 0.0090017 | 0.0090017 | 0.0 | 2.03 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.03662 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504268 -386.46571 -386.46571 -1380.2697 -894.96828 -489.12867 -2756.7123 -386.46571 0 504300 -386.75182 -386.75182 -405.1213 -1043.3065 -570.36409 398.30671 -386.75182 0 504400 -386.77361 -386.77361 -31.459848 -5.7810448 35.202837 -123.80134 -386.77361 0 504500 -386.77415 -386.77415 -2.4826707 -5.8819011 -0.57724836 -0.98886272 -386.77415 0 504600 -386.77415 -386.77415 0.00026133353 0.00037529191 6.1454882e-05 0.0003472538 -386.77415 0 504700 -386.77415 -386.77415 1.0870948e-08 9.4376269e-09 1.9888357e-08 3.2868613e-09 -386.77415 0 504743 -386.77415 -386.77415 -6.1422949e-10 3.8510813e-09 5.6081672e-10 -6.2545865e-09 -386.77415 0 Loop time of 0.456573 on 1 procs for 475 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.465711378 -386.774146396 -386.774146396 Force two-norm initial, final = 3.75695 9.38717e-12 Force max component initial, final = 3.33586 7.58568e-12 Final line search alpha, max atom move = 1 7.58568e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3998 | 0.3998 | 0.3998 | 0.0 | 87.57 Neigh | 0.011042 | 0.011042 | 0.011042 | 0.0 | 2.42 Comm | 0.0087278 | 0.0087278 | 0.0087278 | 0.0 | 1.91 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.11 Other | | 0.03642 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 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: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504743 -387.23813 -387.23813 -1187.2201 682.53002 -708.88796 -3535.3023 -387.23813 0 504800 -387.82575 -387.82575 -282.17716 -157.46011 -434.45377 -254.61759 -387.82575 0 504900 -387.86499 -387.86499 37.143865 16.648788 62.817246 31.965562 -387.86499 0 505000 -387.86526 -387.86526 -0.02963966 0.38494351 -0.092720448 -0.38114204 -387.86526 0 505100 -387.86526 -387.86526 -6.5995312e-06 -0.00022410458 -8.7175151e-05 0.00029148114 -387.86526 0 505187 -387.86526 -387.86526 -1.5339269e-10 -1.1359386e-09 1.0791941e-09 -4.0343356e-10 -387.86526 0 Loop time of 0.430397 on 1 procs for 444 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.238131464 -387.865258365 -387.865258365 Force two-norm initial, final = 4.64179 3.56451e-12 Force max component initial, final = 4.24553 1.34631e-12 Final line search alpha, max atom move = 1 1.34631e-12 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38036 | 0.38036 | 0.38036 | 0.0 | 88.38 Neigh | 0.010864 | 0.010864 | 0.010864 | 0.0 | 2.52 Comm | 0.008492 | 0.008492 | 0.008492 | 0.0 | 1.97 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.12 Other | | 0.03009 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15820 ave 15820 max 15820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15820 Ave neighs/atom = 136.379 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505187 -388.11621 -388.11621 -141.11517 684.88401 -399.81974 -708.4098 -388.11621 0 505200 -388.3063 -388.3063 94.948056 170.00368 88.120427 26.720058 -388.3063 0 505300 -388.30848 -388.30848 -0.41936431 -0.34718618 -0.28064146 -0.63026527 -388.30848 0 505400 -388.30848 -388.30848 -1.6391077e-05 -4.5874324e-05 3.766303e-05 -4.0961938e-05 -388.30848 0 505500 -388.30848 -388.30848 3.4294536e-08 4.8009404e-08 2.7688329e-08 2.7185873e-08 -388.30848 0 505558 -388.30848 -388.30848 -4.8688614e-09 2.8392259e-09 -1.0015316e-08 -7.4304936e-09 -388.30848 0 Loop time of 0.352915 on 1 procs for 371 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.11620569 -388.308484386 -388.308484386 Force two-norm initial, final = 1.88602 1.54631e-11 Force max component initial, final = 0.843743 1.19266e-11 Final line search alpha, max atom move = 1 1.19266e-11 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31973 | 0.31973 | 0.31973 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077169 | 0.0077169 | 0.0077169 | 0.0 | 2.19 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.11 Other | | 0.02499 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15780 Ave neighs/atom = 136.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505558 -387.05583 -387.05583 2513.438 2957.0837 2238.315 2344.9153 -387.05583 0 505600 -387.31204 -387.31204 -45.887902 -85.502266 -36.63227 -15.52917 -387.31204 0 505700 -387.31358 -387.31358 8.2487418 13.608126 15.714596 -4.5764963 -387.31358 0 505800 -387.3136 -387.3136 -0.0004967937 0.0033171667 0.0073726328 -0.012180181 -387.3136 0 505872 -387.3136 -387.3136 8.3138974e-07 6.7627204e-07 8.9014181e-07 9.2775538e-07 -387.3136 0 Loop time of 0.305608 on 1 procs for 314 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.055831156 -387.313595145 -387.313595145 Force two-norm initial, final = 5.46252 1.81051e-09 Force max component initial, final = 3.51914 1.10359e-09 Final line search alpha, max atom move = 1 1.10359e-09 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27682 | 0.27682 | 0.27682 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056479 | 0.0056479 | 0.0056479 | 0.0 | 1.85 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.11 Other | | 0.02274 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2135 ave 2135 max 2135 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505872 -384.91194 -384.91194 6132.3822 7025.4873 3864.8299 7506.8293 -384.91194 0 505900 -385.56782 -385.56782 -60.250878 -254.41129 236.35187 -162.69322 -385.56782 0 506000 -385.59577 -385.59577 -10.904526 -23.902604 12.988661 -21.799636 -385.59577 0 506100 -385.59603 -385.59603 2.3374856 -3.0256338 2.5016442 7.5364464 -385.59603 0 506200 -385.59604 -385.59604 -0.89260962 -2.9051132 -0.005861464 0.23314579 -385.59604 0 506300 -385.59604 -385.59604 0.0028277726 -0.0026578624 -0.0078971664 0.019038347 -385.59604 0 506397 -385.59604 -385.59604 -6.4079143e-06 -6.4246419e-06 -8.5311703e-06 -4.2679306e-06 -385.59604 0 Loop time of 0.540542 on 1 procs for 525 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.911943471 -385.596042392 -385.596042392 Force two-norm initial, final = 13.3766 1.58133e-08 Force max component initial, final = 8.95894 1.02761e-08 Final line search alpha, max atom move = 1 1.02761e-08 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46777 | 0.46777 | 0.46777 | 0.0 | 86.54 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 4.50 Comm | 0.010891 | 0.010891 | 0.010891 | 0.0 | 2.01 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.10 Other | | 0.03691 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2135 ave 2135 max 2135 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506397 -383.2523 -383.2523 7008.4174 5966.9128 4623.0218 10435.318 -383.2523 0 506400 -383.42015 -383.42015 8062.6437 12724.82 3295.671 8167.4405 -383.42015 0 506500 -384.19487 -384.19487 -5.4825621 -8.4754394 8.7663389 -16.738586 -384.19487 0 506600 -384.197 -384.197 13.604317 13.312528 9.9956295 17.504795 -384.197 0 506700 -384.19712 -384.19712 2.6823476 5.851023 6.792196 -4.5961762 -384.19712 0 506800 -384.19712 -384.19712 -0.055054086 -0.063113839 -0.035702029 -0.066346391 -384.19712 0 506900 -384.19712 -384.19712 -0.00063573235 0.00049472913 -0.0012467568 -0.0011551694 -384.19712 0 506905 -384.19712 -384.19712 8.2444626e-06 7.2596536e-06 -7.665635e-05 9.4130084e-05 -384.19712 0 Loop time of 0.482408 on 1 procs for 508 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.25229615 -384.197120666 -384.197120666 Force two-norm initial, final = 15.8024 2.01345e-07 Force max component initial, final = 12.5544 1.12644e-07 Final line search alpha, max atom move = 1 1.12644e-07 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43766 | 0.43766 | 0.43766 | 0.0 | 90.72 Neigh | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.09 Comm | 0.0090008 | 0.0090008 | 0.0090008 | 0.0 | 1.87 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.12 Other | | 0.03466 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506905 -382.80004 -382.80004 4718.8046 3030.9072 2535.9361 8589.5704 -382.80004 0 507000 -383.35746 -383.35746 -370.15135 -793.34681 -411.52704 94.419798 -383.35746 0 507100 -383.41183 -383.41183 -186.93045 -217.99246 -218.66173 -124.13716 -383.41183 0 507200 -383.41367 -383.41367 -21.757827 -45.60492 7.2943739 -26.962936 -383.41367 0 507300 -383.41368 -383.41368 -0.53259638 1.2733489 -1.9657778 -0.90536027 -383.41368 0 507400 -383.41368 -383.41368 0.0021781838 0.0027655609 0.0017571393 0.0020118512 -383.41368 0 507435 -383.41368 -383.41368 -0.00074823107 0.00023638732 -0.00045411189 -0.0020269686 -383.41368 0 Loop time of 0.509845 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.80004138 -383.41368484 -383.41368484 Force two-norm initial, final = 11.7253 2.56864e-06 Force max component initial, final = 10.4698 2.46686e-06 Final line search alpha, max atom move = 1 2.46686e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44302 | 0.44302 | 0.44302 | 0.0 | 86.89 Neigh | 0.020462 | 0.020462 | 0.020462 | 0.0 | 4.01 Comm | 0.010322 | 0.010322 | 0.010322 | 0.0 | 2.02 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.11 Other | | 0.03539 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507435 -382.70554 -382.70554 3351.383 2194.0245 1338.5727 6521.5518 -382.70554 0 507500 -382.95103 -382.95103 -23.760166 -11.964605 16.575729 -75.891622 -382.95103 0 507600 -382.95394 -382.95394 16.195743 22.610678 15.123037 10.853514 -382.95394 0 507700 -382.95404 -382.95404 1.2546446 1.7943724 -0.56267095 2.5322325 -382.95404 0 507800 -382.95404 -382.95404 0.048047367 0.081787922 0.030307183 0.032046996 -382.95404 0 507900 -382.95404 -382.95404 1.8883812e-06 3.3740411e-06 -1.1544895e-05 1.3835997e-05 -382.95404 0 508000 -382.95404 -382.95404 -3.7488135e-10 1.5652827e-09 -6.1868889e-09 3.4969622e-09 -382.95404 0 508100 -382.95404 -382.95404 1.1944456e-09 1.2402359e-09 1.5353685e-09 8.0773242e-10 -382.95404 0 508110 -382.95404 -382.95404 -1.9694091e-10 8.823143e-11 5.2496139e-10 -1.2040155e-09 -382.95404 0 Loop time of 0.629399 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.705541498 -382.954039471 -382.954039471 Force two-norm initial, final = 8.79736 2.40903e-12 Force max component initial, final = 8.05987 1.4863e-12 Final line search alpha, max atom move = 1 1.4863e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5522 | 0.5522 | 0.5522 | 0.0 | 87.73 Neigh | 0.01666 | 0.01666 | 0.01666 | 0.0 | 2.65 Comm | 0.012676 | 0.012676 | 0.012676 | 0.0 | 2.01 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.12 Other | | 0.04699 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15024 ave 15024 max 15024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15024 Ave neighs/atom = 129.517 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508110 -382.4691 -382.4691 2862.8787 2272.7998 1312.1424 5003.694 -382.4691 0 508200 -382.64062 -382.64062 -33.20677 -157.54414 121.8967 -63.972867 -382.64062 0 508300 -382.64985 -382.64985 8.0580988 2.4033143 -7.6406868 29.411669 -382.64985 0 508400 -382.64992 -382.64992 0.31032464 0.4196183 0.51058532 0.00077030643 -382.64992 0 508500 -382.64992 -382.64992 -0.00040158072 0.001730593 -0.00362332 0.00068798489 -382.64992 0 508512 -382.64992 -382.64992 -0.0039197867 -0.013406683 0.0030628812 -0.001415558 -382.64992 0 Loop time of 0.379904 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.469103306 -382.649922942 -382.649922942 Force two-norm initial, final = 7.10895 1.76768e-05 Force max component initial, final = 6.22693 1.67866e-05 Final line search alpha, max atom move = 1 1.67866e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33533 | 0.33533 | 0.33533 | 0.0 | 88.27 Neigh | 0.0081327 | 0.0081327 | 0.0081327 | 0.0 | 2.14 Comm | 0.0080738 | 0.0080738 | 0.0080738 | 0.0 | 2.13 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.12 Other | | 0.02785 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15004 ave 15004 max 15004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15004 Ave neighs/atom = 129.345 Neighbor list builds = 20 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508512 -382.16445 -382.16445 2798.4417 3123.976 1004.4108 4266.9383 -382.16445 0 508600 -382.31251 -382.31251 49.390079 -502.06682 418.48798 231.74907 -382.31251 0 508700 -382.31674 -382.31674 4.9695418 3.0990389 8.3282961 3.4812903 -382.31674 0 508800 -382.31675 -382.31675 -0.018837985 -0.0062160315 0.005105623 -0.055403546 -382.31675 0 508900 -382.31675 -382.31675 0.00077785452 0.00080928112 0.00069662966 0.00082765278 -382.31675 0 509000 -382.31675 -382.31675 3.2890873e-07 3.3274981e-07 2.3920255e-07 4.1477382e-07 -382.31675 0 509085 -382.31675 -382.31675 5.8843404e-09 7.5493608e-09 3.1063889e-09 6.9972714e-09 -382.31675 0 Loop time of 0.512601 on 1 procs for 573 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.164453933 -382.316746205 -382.316746205 Force two-norm initial, final = 6.79516 1.42691e-11 Force max component initial, final = 5.34542 9.50636e-12 Final line search alpha, max atom move = 1 9.50636e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46374 | 0.46374 | 0.46374 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010145 | 0.010145 | 0.010145 | 0.0 | 1.98 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.12 Other | | 0.03801 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14968 ave 14968 max 14968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14968 Ave neighs/atom = 129.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509085 -381.63678 -381.63678 2249.0642 2962.7531 622.09498 3162.3445 -381.63678 0 509100 -381.73511 -381.73511 -955.60359 -915.1578 -1150.5138 -801.13916 -381.73511 0 509200 -381.78249 -381.78249 -110.12852 -230.38792 -21.591925 -78.405701 -381.78249 0 509300 -381.7857 -381.7857 -1.3581437 -0.69631605 -7.0704169 3.6923019 -381.7857 0 509400 -381.78572 -381.78572 3.9563191 1.2914654 6.1358869 4.4416049 -381.78572 0 509500 -381.78573 -381.78573 0.5245055 -0.33357906 0.89436704 1.0127285 -381.78573 0 509600 -381.78573 -381.78573 0.013253495 0.0062334843 0.016243992 0.017283009 -381.78573 0 509700 -381.78573 -381.78573 0.00055001976 0.00055681245 -0.0012745891 0.002367836 -381.78573 0 509800 -381.78573 -381.78573 -2.2338826e-06 -2.1694533e-06 -2.6240844e-06 -1.90811e-06 -381.78573 0 509900 -381.78573 -381.78573 8.7353329e-09 -6.8100244e-09 1.4566359e-08 1.8449664e-08 -381.78573 0 509946 -381.78573 -381.78573 3.1736725e-09 3.0410504e-09 5.3041141e-09 1.175853e-09 -381.78573 0 Loop time of 0.780243 on 1 procs for 861 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.636780743 -381.785726205 -381.785726205 Force two-norm initial, final = 5.60545 8.22622e-12 Force max component initial, final = 3.98633 6.7227e-12 Final line search alpha, max atom move = 1 6.7227e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70444 | 0.70444 | 0.70444 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 2.05 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.12 Other | | 0.05867 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509946 -380.88996 -380.88996 2399.6816 3266.804 775.93491 3156.3058 -380.88996 0 510000 -381.09252 -381.09252 207.3032 143.89839 217.78143 260.22977 -381.09252 0 510100 -381.10239 -381.10239 -8.7984211 -9.9098384 -2.4968875 -13.988537 -381.10239 0 510200 -381.10293 -381.10293 -2.411289 1.8627002 2.1199612 -11.216529 -381.10293 0 510300 -381.10293 -381.10293 0.082798344 0.077949488 0.093562991 0.076882552 -381.10293 0 510400 -381.10293 -381.10293 0.015761562 0.018069437 0.0027205737 0.026494676 -381.10293 0 510500 -381.10293 -381.10293 4.4589611e-05 0.00013859185 0.00050938667 -0.00051420969 -381.10293 0 510600 -381.10293 -381.10293 0.00023006035 0.00022613172 0.00024889521 0.00021515414 -381.10293 0 510700 -381.10293 -381.10293 -5.6940207e-08 1.0923871e-07 -1.6334894e-07 -1.1671039e-07 -381.10293 0 510759 -381.10293 -381.10293 -1.4455473e-09 1.2676079e-08 -3.6466959e-09 -1.3366025e-08 -381.10293 0 Loop time of 0.744517 on 1 procs for 813 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.889963791 -381.102933202 -381.102933202 Force two-norm initial, final = 6.057 2.69261e-11 Force max component initial, final = 4.14121 1.69624e-11 Final line search alpha, max atom move = 1 1.69624e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67121 | 0.67121 | 0.67121 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 1.97 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.12 Other | | 0.0576 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510759 -380.16206 -380.16206 2600.8069 3434.3328 613.9775 3754.1104 -380.16206 0 510800 -380.40053 -380.40053 -92.622036 -76.620835 -36.426027 -164.81925 -380.40053 0 510900 -380.42045 -380.42045 -44.956412 -66.155504 -52.660816 -16.052918 -380.42045 0 511000 -380.42149 -380.42149 24.139428 23.122934 16.801744 32.493606 -380.42149 0 511100 -380.42152 -380.42152 -0.038174604 -0.070533998 -0.0346843 -0.0093055133 -380.42152 0 511200 -380.42152 -380.42152 -5.6454511e-07 -3.5758819e-06 4.7692542e-06 -2.8870076e-06 -380.42152 0 511300 -380.42152 -380.42152 -5.6872795e-08 -6.2808523e-08 -5.1271544e-08 -5.6538318e-08 -380.42152 0 511353 -380.42152 -380.42152 6.2503126e-09 9.0389134e-09 1.3236748e-08 -3.5247239e-09 -380.42152 0 Loop time of 0.548941 on 1 procs for 594 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.162063634 -380.421519496 -380.421519496 Force two-norm initial, final = 6.87696 2.19378e-11 Force max component initial, final = 4.78319 1.69511e-11 Final line search alpha, max atom move = 1 1.69511e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49662 | 0.49662 | 0.49662 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010637 | 0.010637 | 0.010637 | 0.0 | 1.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.12 Other | | 0.04091 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511353 -379.62077 -379.62077 2270.1103 2553.5173 491.91743 3764.8962 -379.62077 0 511400 -379.86448 -379.86448 277.47804 561.13137 -40.902461 312.2052 -379.86448 0 511500 -379.8836 -379.8836 86.939315 132.57144 91.251255 36.995251 -379.8836 0 511600 -379.88425 -379.88425 0.58986709 0.61479526 0.84520372 0.30960229 -379.88425 0 511700 -379.88425 -379.88425 -0.0036320829 -0.019259042 0.0020579236 0.0063048693 -379.88425 0 511800 -379.88425 -379.88425 -3.1599767e-09 4.3355038e-07 -5.2754201e-07 8.4511695e-08 -379.88425 0 511900 -379.88425 -379.88425 8.8788846e-09 5.322702e-09 1.3228573e-08 8.0853789e-09 -379.88425 0 511945 -379.88425 -379.88425 2.2262094e-09 5.7223584e-09 2.9283418e-10 6.634356e-10 -379.88425 0 Loop time of 0.552228 on 1 procs for 592 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.620765806 -379.884252538 -379.884252538 Force two-norm initial, final = 6.32142 7.83287e-12 Force max component initial, final = 4.82306 7.36356e-12 Final line search alpha, max atom move = 1 7.36356e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50006 | 0.50006 | 0.50006 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 1.95 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.11 Other | | 0.04065 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511945 -379.38097 -379.38097 1177.285 982.27643 225.09288 2324.4857 -379.38097 0 512000 -379.55774 -379.55774 2.8911527 -29.916976 31.158604 7.4318308 -379.55774 0 512100 -379.56658 -379.56658 57.931899 133.94717 27.702293 12.146235 -379.56658 0 512200 -379.56758 -379.56758 1.4961613 0.34258277 -12.357771 16.503672 -379.56758 0 512300 -379.56759 -379.56759 0.0013831938 -0.018505251 0.058611583 -0.03595675 -379.56759 0 512400 -379.56759 -379.56759 9.8403211e-08 -3.9653082e-05 2.0969106e-05 1.8979186e-05 -379.56759 0 512500 -379.56759 -379.56759 -5.5309472e-10 -3.546202e-10 8.2986041e-09 -9.603268e-09 -379.56759 0 512535 -379.56759 -379.56759 -3.0794983e-10 5.3117743e-10 4.0977282e-11 -1.4960042e-09 -379.56759 0 Loop time of 0.522087 on 1 procs for 590 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.380965067 -379.567589441 -379.567589441 Force two-norm initial, final = 3.87707 3.70895e-12 Force max component initial, final = 2.99328 1.92699e-12 Final line search alpha, max atom move = 1 1.92699e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47133 | 0.47133 | 0.47133 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011053 | 0.011053 | 0.011053 | 0.0 | 2.12 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.12 Other | | 0.03896 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512535 -379.24697 -379.24697 255.58305 -186.15066 -145.13671 1098.0365 -379.24697 0 512600 -379.42805 -379.42805 217.99345 232.94157 61.369144 359.66962 -379.42805 0 512700 -379.44212 -379.44212 -23.648233 -12.096514 -39.574695 -19.27349 -379.44212 0 512800 -379.44229 -379.44229 -11.344242 0.46814631 -22.956242 -11.544632 -379.44229 0 512900 -379.44231 -379.44231 0.46817847 0.67832564 0.31772656 0.40848322 -379.44231 0 513000 -379.44231 -379.44231 -0.044428591 -0.049079782 -0.021083082 -0.063122908 -379.44231 0 513100 -379.44231 -379.44231 -8.4562107e-05 0.00013388542 -0.00066435722 0.00027678548 -379.44231 0 513200 -379.44231 -379.44231 0.0001790588 8.7515093e-05 8.0602234e-05 0.00036905907 -379.44231 0 513300 -379.44231 -379.44231 5.8308821e-08 -3.6449522e-07 2.2071716e-07 3.1870452e-07 -379.44231 0 513357 -379.44231 -379.44231 4.106648e-08 4.4840374e-08 5.6248063e-08 2.2111004e-08 -379.44231 0 Loop time of 0.712556 on 1 procs for 822 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.246965955 -379.442306415 -379.442306415 Force two-norm initial, final = 2.4615 9.88792e-11 Force max component initial, final = 1.41683 7.26769e-11 Final line search alpha, max atom move = 1 7.26769e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64638 | 0.64638 | 0.64638 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013932 | 0.013932 | 0.013932 | 0.0 | 1.96 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.12 Other | | 0.05123 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513357 -379.39385 -379.39385 -509.90521 -731.05391 -559.06077 -239.60095 -379.39385 0 513400 -379.54823 -379.54823 79.666716 70.005362 98.807359 70.187427 -379.54823 0 513500 -379.55407 -379.55407 47.896484 36.136635 121.23082 -13.678007 -379.55407 0 513600 -379.55434 -379.55434 -0.37228956 -2.7426185 -0.15351175 1.7792615 -379.55434 0 513700 -379.55435 -379.55435 -0.031801059 -0.16923507 0.099703753 -0.025871861 -379.55435 0 513800 -379.55435 -379.55435 -5.6425082e-05 -0.00030783975 4.5091333e-05 9.347317e-05 -379.55435 0 513844 -379.55435 -379.55435 -2.6535199e-06 -3.9031806e-06 -1.9847252e-06 -2.0726539e-06 -379.55435 0 Loop time of 0.405988 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.39385184 -379.554345258 -379.554345258 Force two-norm initial, final = 2.16923 6.39511e-09 Force max component initial, final = 0.944505 5.04127e-09 Final line search alpha, max atom move = 1 5.04127e-09 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3656 | 0.3656 | 0.3656 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078585 | 0.0078585 | 0.0078585 | 0.0 | 1.94 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.12 Other | | 0.03194 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513844 -379.64108 -379.64108 -1405.9937 -2099.9163 -727.44718 -1390.6176 -379.64108 0 513900 -379.81401 -379.81401 57.160865 88.267514 29.641534 53.573546 -379.81401 0 514000 -379.81526 -379.81526 -2.5214815 -0.95262691 -6.6134257 0.0016082825 -379.81526 0 514100 -379.81527 -379.81527 -0.12041588 -0.21216872 0.15856126 -0.30764019 -379.81527 0 514200 -379.81527 -379.81527 -0.018491597 -0.072924908 0.042500369 -0.025050251 -379.81527 0 514300 -379.81527 -379.81527 -0.0085373687 -0.012211445 -0.0032753026 -0.010125359 -379.81527 0 514400 -379.81527 -379.81527 -0.00030562678 -0.00048182039 7.7174667e-05 -0.00051223461 -379.81527 0 514500 -379.81527 -379.81527 -9.0610946e-06 -2.0589128e-05 1.5970164e-05 -2.2564321e-05 -379.81527 0 514600 -379.81527 -379.81527 6.4264998e-09 -3.2800989e-08 3.1971892e-08 2.0108596e-08 -379.81527 0 514685 -379.81527 -379.81527 -8.9468963e-09 -1.0271122e-08 -1.0350487e-08 -6.2190797e-09 -379.81527 0 Loop time of 0.744777 on 1 procs for 841 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.641076899 -379.815270993 -379.815270993 Force two-norm initial, final = 3.7526 2.10883e-11 Force max component initial, final = 2.7113 1.33276e-11 Final line search alpha, max atom move = 1 1.33276e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67541 | 0.67541 | 0.67541 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014291 | 0.014291 | 0.014291 | 0.0 | 1.92 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.12 Other | | 0.05405 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514685 -380.05335 -380.05335 -1260.7221 -1688.9412 -538.40593 -1554.8191 -380.05335 0 514700 -380.1961 -380.1961 -447.48621 -10.097644 240.35536 -1572.7164 -380.1961 0 514800 -380.22261 -380.22261 67.524114 41.433635 134.70455 26.434156 -380.22261 0 514900 -380.22281 -380.22281 -3.9403918 -4.368713 -10.511584 3.0591216 -380.22281 0 515000 -380.22282 -380.22282 -0.32651609 -0.72055538 0.099456331 -0.35844923 -380.22282 0 515100 -380.22282 -380.22282 0.19295889 0.15251524 0.17511502 0.25124642 -380.22282 0 515200 -380.22282 -380.22282 0.25270468 0.18384825 0.34627058 0.22799522 -380.22282 0 515300 -380.22282 -380.22282 0.037683271 0.016668553 0.011233849 0.08514741 -380.22282 0 515400 -380.22282 -380.22282 -0.036082855 -0.17364829 0.0062532049 0.059146524 -380.22282 0 515441 -380.22282 -380.22282 -7.2100328e-05 0.0011113007 -0.0010944411 -0.00023316061 -380.22282 0 Loop time of 0.65173 on 1 procs for 756 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.053346468 -380.222820749 -380.222820749 Force two-norm initial, final = 3.32524 2.54916e-06 Force max component initial, final = 2.17541 1.42627e-06 Final line search alpha, max atom move = 1 1.42627e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59109 | 0.59109 | 0.59109 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012623 | 0.012623 | 0.012623 | 0.0 | 1.94 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.12 Other | | 0.04706 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515441 -380.5198 -380.5198 -1551.8479 -2314.3296 -756.54537 -1584.6687 -380.5198 0 515500 -380.72459 -380.72459 -66.942016 -63.575953 -155.82583 18.57573 -380.72459 0 515600 -380.73678 -380.73678 8.4489597 19.200221 8.5672872 -2.4206294 -380.73678 0 515700 -380.73685 -380.73685 8.1530356 7.1093241 8.9108065 8.4389763 -380.73685 0 515800 -380.73686 -380.73686 0.012133713 0.023466522 0.061080552 -0.048145936 -380.73686 0 515900 -380.73686 -380.73686 0.00061629445 0.0018727757 1.5767679e-05 -3.9660038e-05 -380.73686 0 515952 -380.73686 -380.73686 1.786202e-07 -9.6377554e-07 5.8664971e-07 9.1298642e-07 -380.73686 0 Loop time of 0.447922 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.519800648 -380.736863302 -380.736863302 Force two-norm initial, final = 3.93409 7.39477e-09 Force max component initial, final = 2.96876 2.20638e-09 Final line search alpha, max atom move = 1 2.20638e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40557 | 0.40557 | 0.40557 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086992 | 0.0086992 | 0.0086992 | 0.0 | 1.94 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.12 Other | | 0.03303 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515952 -381.07719 -381.07719 -1518.5723 -2105.917 -748.5776 -1701.2223 -381.07719 0 516000 -381.29973 -381.29973 162.38053 118.72201 202.56717 165.85241 -381.29973 0 516100 -381.35976 -381.35976 -21.131242 -29.34955 -5.5336806 -28.510494 -381.35976 0 516200 -381.36073 -381.36073 -0.51809452 -0.3894886 -1.1724386 0.0076436518 -381.36073 0 516300 -381.36073 -381.36073 0.0035877811 0.0053288654 -0.00028612664 0.0057206047 -381.36073 0 516400 -381.36073 -381.36073 -1.4340843e-07 6.4792866e-07 -1.868187e-07 -8.9133525e-07 -381.36073 0 516457 -381.36073 -381.36073 2.1155262e-08 3.087972e-08 1.8263615e-08 1.4322452e-08 -381.36073 0 Loop time of 0.468436 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.077188363 -381.360733533 -381.360733533 Force two-norm initial, final = 3.69744 5.44656e-11 Force max component initial, final = 2.68835 3.90977e-11 Final line search alpha, max atom move = 1 3.90977e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40878 | 0.40878 | 0.40878 | 0.0 | 87.26 Neigh | 0.014472 | 0.014472 | 0.014472 | 0.0 | 3.09 Comm | 0.010284 | 0.010284 | 0.010284 | 0.0 | 2.20 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.12 Other | | 0.03426 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516457 -381.7064 -381.7064 -2377.2044 -3521.7171 -1370.5392 -2239.3568 -381.7064 0 516500 -382.34878 -382.34878 -1723.946 -4976.0277 -1705.0017 1509.1913 -382.34878 0 516600 -384.55372 -384.55372 -1258.3918 -776.81472 -1047.1699 -1951.1908 -384.55372 0 516700 -384.72674 -384.72674 15.58588 64.898736 -24.038902 5.8978075 -384.72674 0 516800 -384.72694 -384.72694 -0.036389572 0.11196056 -0.32322829 0.10209901 -384.72694 0 516900 -384.72694 -384.72694 -0.00011175663 0.0002608934 -8.395351e-05 -0.00051220978 -384.72694 0 517000 -384.72694 -384.72694 -8.2512172e-08 -5.0522565e-08 -2.7303558e-08 -1.6971039e-07 -384.72694 0 517100 -384.72694 -384.72694 -2.8690085e-10 -2.1356094e-10 2.0775705e-09 -2.7247121e-09 -384.72694 0 517141 -384.72694 -384.72694 2.1123995e-09 4.6657602e-09 6.0322872e-10 1.0682094e-09 -384.72694 0 Loop time of 0.631473 on 1 procs for 684 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.706398655 -384.726942186 -384.726942186 Force two-norm initial, final = 5.60607 6.21834e-12 Force max component initial, final = 4.46219 5.77429e-12 Final line search alpha, max atom move = 1 5.77429e-12 Iterations, force evaluations = 684 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55733 | 0.55733 | 0.55733 | 0.0 | 88.26 Neigh | 0.015186 | 0.015186 | 0.015186 | 0.0 | 2.40 Comm | 0.012706 | 0.012706 | 0.012706 | 0.0 | 2.01 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.12 Other | | 0.04535 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517141 -384.88272 -384.88272 -1585.4887 -2050.2076 -1181.1306 -1525.128 -384.88272 0 517200 -384.9635 -384.9635 -63.700938 -270.03058 106.43662 -27.50885 -384.9635 0 517300 -384.96532 -384.96532 -8.9183684 -17.908844 -10.578286 1.7320248 -384.96532 0 517400 -384.96535 -384.96535 -0.10846927 1.4308959 -4.4370233 2.6807196 -384.96535 0 517500 -384.96535 -384.96535 0.00080956454 0.017470776 -0.042360445 0.027318363 -384.96535 0 517600 -384.96535 -384.96535 5.1936451e-07 1.7626501e-06 -2.2130994e-06 2.0085429e-06 -384.96535 0 517661 -384.96535 -384.96535 6.8094878e-09 6.2855459e-09 7.6257421e-09 6.5171756e-09 -384.96535 0 Loop time of 0.479247 on 1 procs for 520 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.882720274 -384.96534932 -384.96534932 Force two-norm initial, final = 3.56394 1.88263e-11 Force max component initial, final = 2.5308 9.39576e-12 Final line search alpha, max atom move = 1 9.39576e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43033 | 0.43033 | 0.43033 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094149 | 0.0094149 | 0.0094149 | 0.0 | 1.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.12 Other | | 0.03885 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517661 -385.04427 -385.04427 -1140.6371 -1369.4089 -721.23779 -1331.2645 -385.04427 0 517700 -385.08699 -385.08699 197.30399 170.13512 397.51742 24.259425 -385.08699 0 517800 -385.08927 -385.08927 22.282332 8.9877022 16.104189 41.755106 -385.08927 0 517900 -385.08939 -385.08939 0.80676359 -0.4596364 2.3108198 0.56910734 -385.08939 0 518000 -385.08939 -385.08939 0.031160747 0.11059221 0.015303569 -0.032413541 -385.08939 0 518100 -385.08939 -385.08939 0.00017731793 0.00020619462 0.00021091914 0.00011484003 -385.08939 0 518106 -385.08939 -385.08939 1.7719466e-05 0.00011497355 0.00042620731 -0.00048802247 -385.08939 0 Loop time of 0.402111 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.044268134 -385.089393288 -385.089393288 Force two-norm initial, final = 2.60078 8.12603e-07 Force max component initial, final = 1.68687 6.00436e-07 Final line search alpha, max atom move = 1 6.00436e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36425 | 0.36425 | 0.36425 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076756 | 0.0076756 | 0.0076756 | 0.0 | 1.91 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.12 Other | | 0.02961 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518106 -385.16073 -385.16073 -1043.9435 -851.41876 -699.09112 -1581.3205 -385.16073 0 518200 -385.20694 -385.20694 -8.251975 -11.302543 14.813135 -28.266516 -385.20694 0 518300 -385.20698 -385.20698 -0.17654545 -0.18504885 -0.48446879 0.13988129 -385.20698 0 518400 -385.20698 -385.20698 0.00039336829 0.010719647 0.015472369 -0.025011911 -385.20698 0 518457 -385.20698 -385.20698 -0.0006194765 0.00061304042 0.0014651575 -0.0039366274 -385.20698 0 Loop time of 0.34556 on 1 procs for 351 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.160734509 -385.206983534 -385.206983534 Force two-norm initial, final = 2.46523 9.26511e-06 Force max component initial, final = 1.94514 4.84072e-06 Final line search alpha, max atom move = 1 4.84072e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31139 | 0.31139 | 0.31139 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062449 | 0.0062449 | 0.0062449 | 0.0 | 1.81 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00389 | 0.00389 | 0.00389 | 0.0 | 1.13 Other | | 0.02398 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518457 -385.28869 -385.28869 -760.48528 -347.61381 -283.56051 -1650.2815 -385.28869 0 518500 -385.35398 -385.35398 152.08834 250.16027 113.13364 92.971111 -385.35398 0 518600 -385.35639 -385.35639 -4.6852139 -21.540569 4.1002057 3.3847214 -385.35639 0 518700 -385.3564 -385.3564 0.012498743 0.024606088 -0.00027324628 0.013163389 -385.3564 0 518800 -385.3564 -385.3564 0.0045103771 0.0092751405 0.0067634143 -0.0025074236 -385.3564 0 518839 -385.3564 -385.3564 -3.2364391e-05 -7.8197442e-05 -1.7479852e-06 -1.7147745e-05 -385.3564 0 Loop time of 0.346647 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.288691382 -385.35639809 -385.35639809 Force two-norm initial, final = 2.21324 1.00427e-07 Force max component initial, final = 2.02567 9.56525e-08 Final line search alpha, max atom move = 1 9.56525e-08 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31486 | 0.31486 | 0.31486 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065506 | 0.0065506 | 0.0065506 | 0.0 | 1.89 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.12 Other | | 0.02475 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518839 -385.4895 -385.4895 -669.45878 416.25922 -226.47951 -2198.156 -385.4895 0 518900 -385.66142 -385.66142 -129.15597 -253.67473 -64.52354 -69.269653 -385.66142 0 519000 -385.66484 -385.66484 15.172956 13.572274 17.228896 14.717698 -385.66484 0 519100 -385.66518 -385.66518 -3.018693 5.7218678 -15.166866 0.38891953 -385.66518 0 519200 -385.66518 -385.66518 0.018361068 0.023222404 0.10398354 -0.072122736 -385.66518 0 519247 -385.66518 -385.66518 -0.00010115502 0.0010740791 -0.00093265669 -0.0004448875 -385.66518 0 Loop time of 0.409282 on 1 procs for 408 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.489503386 -385.665181666 -385.665181666 Force two-norm initial, final = 2.84871 1.85197e-06 Force max component initial, final = 2.69 1.30245e-06 Final line search alpha, max atom move = 1 1.30245e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34905 | 0.34905 | 0.34905 | 0.0 | 85.28 Neigh | 0.022817 | 0.022817 | 0.022817 | 0.0 | 5.57 Comm | 0.0088394 | 0.0088394 | 0.0088394 | 0.0 | 2.16 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.11 Other | | 0.02804 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519247 -385.84905 -385.84905 52.205618 2474.2747 -61.194874 -2256.4629 -385.84905 0 519300 -386.07318 -386.07318 -256.87592 61.963377 69.673168 -902.26429 -386.07318 0 519400 -386.09907 -386.09907 -3.8367037 -0.58804998 -20.010091 9.0880298 -386.09907 0 519500 -386.10508 -386.10508 61.571249 143.65708 -186.14429 227.20096 -386.10508 0 519600 -386.10769 -386.10769 -0.70388243 -14.328054 13.505155 -1.2887491 -386.10769 0 519700 -386.10773 -386.10773 -0.17141135 -0.18280057 -0.20505608 -0.1263774 -386.10773 0 519800 -386.10773 -386.10773 -0.097538198 -0.1008881 -0.10960346 -0.082123032 -386.10773 0 519900 -386.10773 -386.10773 -0.087381571 -0.093499075 -0.078109073 -0.090536565 -386.10773 0 520000 -386.10773 -386.10773 -0.0018798252 -0.0023694728 -0.0032054361 -6.4566667e-05 -386.10773 0 520013 -386.10773 -386.10773 0.0035306094 -0.011946524 0.013729091 0.0088092612 -386.10773 0 Loop time of 0.762944 on 1 procs for 766 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.849053611 -386.10772872 -386.10772872 Force two-norm initial, final = 4.18048 2.44374e-05 Force max component initial, final = 3.00787 1.65197e-05 Final line search alpha, max atom move = 1 1.65197e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66933 | 0.66933 | 0.66933 | 0.0 | 87.73 Neigh | 0.025493 | 0.025493 | 0.025493 | 0.0 | 3.34 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 1.91 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.11 Other | | 0.05256 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 135.759 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520013 -386.16889 -386.16889 172.4602 2778.2112 124.06967 -2384.9002 -386.16889 0 520100 -386.7906 -386.7906 -37.085939 -360.88658 526.38579 -276.75703 -386.7906 0 520200 -386.79643 -386.79643 -0.41937451 -0.41944972 -0.11880887 -0.71986495 -386.79643 0 520300 -386.79643 -386.79643 -0.11796142 -0.026873352 -0.2477566 -0.079254316 -386.79643 0 520400 -386.79643 -386.79643 -0.004165582 0.0016823294 -0.0087488896 -0.0054301856 -386.79643 0 520401 -386.79643 -386.79643 -0.00091022159 0.0030851464 0.011551204 -0.017367016 -386.79643 0 Loop time of 0.39055 on 1 procs for 388 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.168893743 -386.796433521 -386.796433521 Force two-norm initial, final = 4.6739 2.55739e-05 Force max component initial, final = 3.34301 2.10135e-05 Final line search alpha, max atom move = 1 2.10135e-05 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35324 | 0.35324 | 0.35324 | 0.0 | 90.45 Neigh | 0.0032749 | 0.0032749 | 0.0032749 | 0.0 | 0.84 Comm | 0.0069304 | 0.0069304 | 0.0069304 | 0.0 | 1.77 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.11 Other | | 0.0266 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2130 ave 2130 max 2130 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520401 -385.72111 -385.72111 2282.218 3788.9205 462.15234 2595.5811 -385.72111 0 520500 -386.1204 -386.1204 13.110617 25.795453 13.23764 0.29875734 -386.1204 0 520600 -386.12044 -386.12044 0.23035812 0.22942288 0.029733209 0.43191828 -386.12044 0 520700 -386.12044 -386.12044 5.2177214e-06 1.8595527e-05 7.5175838e-05 -7.8118201e-05 -386.12044 0 520800 -386.12044 -386.12044 -1.7609097e-08 7.0570507e-08 -1.4425302e-07 2.085522e-08 -386.12044 0 520857 -386.12044 -386.12044 1.3265661e-09 5.2959252e-09 2.9616174e-09 -4.2778442e-09 -386.12044 0 Loop time of 0.506664 on 1 procs for 456 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.721113168 -386.120443594 -386.120443594 Force two-norm initial, final = 5.82225 9.35317e-12 Force max component initial, final = 4.53165 6.34613e-12 Final line search alpha, max atom move = 1 6.34613e-12 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44108 | 0.44108 | 0.44108 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085881 | 0.0085881 | 0.0085881 | 0.0 | 1.70 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.10 Other | | 0.0564 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 15768 ave 15768 max 15768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15768 Ave neighs/atom = 135.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520857 -383.4541 -383.4541 5841.0408 7298.626 949.82419 9274.6723 -383.4541 0 520900 -384.26731 -384.26731 -744.44739 -1300.7921 106.76043 -1039.3106 -384.26731 0 521000 -384.30911 -384.30911 -2.5393956 0.55423182 -11.842072 3.6696537 -384.30911 0 521100 -384.30916 -384.30916 -0.42202421 -0.27069198 -2.435934 1.4405533 -384.30916 0 521200 -384.30916 -384.30916 -0.1265145 0.0077570529 -0.18197981 -0.20532075 -384.30916 0 521300 -384.30916 -384.30916 -0.00020855804 -0.00086889488 -0.0019062907 0.0021495114 -384.30916 0 521400 -384.30916 -384.30916 -0.00012025305 -0.00056171136 0.00045487778 -0.00025392557 -384.30916 0 521500 -384.30916 -384.30916 0.00019123288 6.1446505e-05 -0.00012554145 0.00063779358 -384.30916 0 521600 -384.30916 -384.30916 -1.6147998e-06 -9.1030602e-06 9.6852605e-06 -5.4265996e-06 -384.30916 0 521700 -384.30916 -384.30916 -7.6938874e-10 1.4642879e-09 -1.4185648e-09 -2.3538893e-09 -384.30916 0 521741 -384.30916 -384.30916 -3.4723264e-09 -1.8153218e-09 -4.2901763e-09 -4.3114812e-09 -384.30916 0 Loop time of 0.901956 on 1 procs for 884 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.454095389 -384.309159208 -384.309159208 Force two-norm initial, final = 14.4841 8.06459e-12 Force max component initial, final = 11.1126 5.19134e-12 Final line search alpha, max atom move = 1 5.19134e-12 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82795 | 0.82795 | 0.82795 | 0.0 | 91.80 Neigh | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.04 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 1.69 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.11 Other | | 0.0572 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2112 ave 2112 max 2112 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: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521741 -381.72798 -381.72798 5693.1044 4221.8854 1052.6809 11804.747 -381.72798 0 521800 -382.86301 -382.86301 194.98085 -70.334206 55.861191 599.41558 -382.86301 0 521900 -383.07015 -383.07015 -6.7110078 375.82563 -3.5702227 -392.38843 -383.07015 0 522000 -383.07741 -383.07741 30.66058 71.721478 12.669289 7.590974 -383.07741 0 522100 -383.0777 -383.0777 0.35532996 0.1487232 1.5305374 -0.61327076 -383.0777 0 522200 -383.0777 -383.0777 0.0024811903 0.018658092 0.0088586001 -0.020073121 -383.0777 0 522300 -383.0777 -383.0777 2.3494231e-06 -9.7675771e-06 1.2213735e-05 4.6021111e-06 -383.0777 0 522400 -383.0777 -383.0777 8.9558534e-08 -1.4226284e-07 -3.2537094e-08 4.4347554e-07 -383.0777 0 522477 -383.0777 -383.0777 1.3654543e-09 -1.2692768e-09 4.1874985e-09 1.1781412e-09 -383.0777 0 Loop time of 0.683507 on 1 procs for 736 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.727983384 -383.077695656 -383.077695656 Force two-norm initial, final = 15.559 6.17549e-12 Force max component initial, final = 14.2602 5.15899e-12 Final line search alpha, max atom move = 1 5.15899e-12 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61747 | 0.61747 | 0.61747 | 0.0 | 90.34 Neigh | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.12 Comm | 0.01371 | 0.01371 | 0.01371 | 0.0 | 2.01 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.05052 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522477 -381.91363 -381.91363 3570.4987 1521.6016 312.9351 8876.9596 -381.91363 0 522500 -382.19826 -382.19826 -124.08238 -87.107179 -94.786566 -190.3534 -382.19826 0 522600 -382.24159 -382.24159 -27.898078 -27.265983 -20.940936 -35.487315 -382.24159 0 522700 -382.24202 -382.24202 2.1116515 0.91195923 3.2884116 2.1345837 -382.24202 0 522800 -382.24202 -382.24202 -1.2625833 -0.87899152 -1.2117506 -1.6970078 -382.24202 0 522900 -382.24202 -382.24202 0.0076278029 0.0058370657 0.012384523 0.0046618198 -382.24202 0 523000 -382.24202 -382.24202 1.5517237e-05 1.7093887e-05 1.8961481e-05 1.0496344e-05 -382.24202 0 523100 -382.24202 -382.24202 4.7153189e-08 3.4793296e-08 7.6861169e-08 2.9805101e-08 -382.24202 0 523129 -382.24202 -382.24202 -2.1725501e-09 -4.2243095e-09 -3.1120551e-09 8.1871424e-10 -382.24202 0 Loop time of 0.630677 on 1 procs for 652 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.913627915 -382.242017522 -382.242017522 Force two-norm initial, final = 11.281 1.23291e-11 Force max component initial, final = 10.9384 5.24924e-12 Final line search alpha, max atom move = 1 5.24924e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55846 | 0.55846 | 0.55846 | 0.0 | 88.55 Neigh | 0.011358 | 0.011358 | 0.011358 | 0.0 | 1.80 Comm | 0.013007 | 0.013007 | 0.013007 | 0.0 | 2.06 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.12 Other | | 0.04697 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 15152 ave 15152 max 15152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15152 Ave neighs/atom = 130.621 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523129 -381.50902 -381.50902 3727.0559 1980.5842 648.92075 8551.6627 -381.50902 0 523200 -381.82768 -381.82768 -17.184789 -0.81447612 -36.116543 -14.623346 -381.82768 0 523300 -381.82874 -381.82874 7.1615768 -6.6719434 3.9200095 24.236665 -381.82874 0 523400 -381.82876 -381.82876 -3.0122807 -3.4877114 -5.1406894 -0.40844126 -381.82876 0 523500 -381.82877 -381.82877 0.59581258 -0.56511711 1.6152849 0.73726994 -381.82877 0 523600 -381.82877 -381.82877 0.036091711 0.095694886 0.1336679 -0.12108765 -381.82877 0 523700 -381.82877 -381.82877 0.034825029 0.026354277 0.03906892 0.039051889 -381.82877 0 523716 -381.82877 -381.82877 0.0077693148 -0.0012725677 0.014800378 0.0097801346 -381.82877 0 Loop time of 0.530189 on 1 procs for 587 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.509016394 -381.828765259 -381.828765259 Force two-norm initial, final = 11.0451 4.1108e-05 Force max component initial, final = 10.6062 1.85424e-05 Final line search alpha, max atom move = 1 1.85424e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46429 | 0.46429 | 0.46429 | 0.0 | 87.57 Neigh | 0.016414 | 0.016414 | 0.016414 | 0.0 | 3.10 Comm | 0.010761 | 0.010761 | 0.010761 | 0.0 | 2.03 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.12 Other | | 0.03798 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14960 ave 14960 max 14960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14960 Ave neighs/atom = 128.966 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523716 -381.50375 -381.50375 2180.5383 970.57536 610.33055 4960.709 -381.50375 0 523800 -381.67703 -381.67703 -98.117942 124.54938 -598.87164 179.96844 -381.67703 0 523900 -381.68966 -381.68966 -111.25069 -113.27922 -210.29332 -10.179511 -381.68966 0 524000 -381.69002 -381.69002 -22.469595 -11.682144 -16.112442 -39.614199 -381.69002 0 524100 -381.69005 -381.69005 -0.78660797 -0.37533775 -1.0737852 -0.91070099 -381.69005 0 524200 -381.69005 -381.69005 -0.13610199 -0.098615656 -0.079996581 -0.22969373 -381.69005 0 524300 -381.69005 -381.69005 -0.079916603 -0.087242955 -0.14730613 -0.005200722 -381.69005 0 524400 -381.69005 -381.69005 -0.052616199 -0.07561299 0.0016552499 -0.083890857 -381.69005 0 524459 -381.69005 -381.69005 -0.0053320498 -0.0062772554 -0.013533529 0.0038146349 -381.69005 0 Loop time of 0.671439 on 1 procs for 743 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.503749999 -381.690050779 -381.690050779 Force two-norm initial, final = 6.46027 1.95243e-05 Force max component initial, final = 6.21402 1.70853e-05 Final line search alpha, max atom move = 1 1.70853e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57894 | 0.57894 | 0.57894 | 0.0 | 86.22 Neigh | 0.027855 | 0.027855 | 0.027855 | 0.0 | 4.15 Comm | 0.014216 | 0.014216 | 0.014216 | 0.0 | 2.12 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.11 Other | | 0.04954 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 15036 ave 15036 max 15036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15036 Ave neighs/atom = 129.621 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524459 -381.56693 -381.56693 1756.3107 1485.3447 500.70762 3282.8797 -381.56693 0 524500 -381.62048 -381.62048 -199.37037 -354.7172 -104.6648 -138.7291 -381.62048 0 524600 -381.62423 -381.62423 13.068893 24.685681 31.192984 -16.671987 -381.62423 0 524700 -381.62447 -381.62447 1.4016586 1.4537448 1.3491403 1.4020906 -381.62447 0 524800 -381.62448 -381.62448 -0.52437262 -0.26583942 -0.62905829 -0.67822016 -381.62448 0 524900 -381.62448 -381.62448 -0.036254424 -0.023011024 -0.052737572 -0.033014677 -381.62448 0 525000 -381.62448 -381.62448 -0.00010997212 -2.2958549e-05 -0.00013119652 -0.0001757613 -381.62448 0 525100 -381.62448 -381.62448 -9.0544963e-07 4.4635491e-08 -1.5325739e-06 -1.2284105e-06 -381.62448 0 525200 -381.62448 -381.62448 5.8826161e-09 -2.1097404e-08 3.7095806e-08 1.6494459e-09 -381.62448 0 525290 -381.62448 -381.62448 -6.3674505e-09 -6.8809345e-09 -6.4388146e-09 -5.7826025e-09 -381.62448 0 Loop time of 0.716446 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.566926554 -381.624477506 -381.624477506 Force two-norm initial, final = 4.66729 1.52777e-11 Force max component initial, final = 4.14632 8.71884e-12 Final line search alpha, max atom move = 1 8.71884e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64832 | 0.64832 | 0.64832 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013969 | 0.013969 | 0.013969 | 0.0 | 1.95 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.12 Other | | 0.05316 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525290 -381.40627 -381.40627 1972.9037 2527.5711 970.56171 2420.5783 -381.40627 0 525300 -381.43812 -381.43812 53.697266 148.35735 117.39451 -104.66006 -381.43812 0 525400 -381.46619 -381.46619 13.845747 22.108616 9.9907074 9.4379187 -381.46619 0 525500 -381.46654 -381.46654 -12.284005 -22.75978 -4.4151044 -9.6771302 -381.46654 0 525600 -381.46654 -381.46654 0.011049281 -0.30068139 0.43834638 -0.10451714 -381.46654 0 525700 -381.46654 -381.46654 -0.076305824 -0.12470107 -0.089331365 -0.014885037 -381.46654 0 525800 -381.46654 -381.46654 -0.040540408 0.01011557 -0.060693549 -0.071043244 -381.46654 0 525900 -381.46654 -381.46654 -0.0029988142 -0.0066574359 0.0088870432 -0.01122605 -381.46654 0 526000 -381.46654 -381.46654 -0.0021652045 -0.0026221853 -0.0015278311 -0.0023455971 -381.46654 0 526100 -381.46654 -381.46654 1.3229398e-07 3.1206547e-07 9.0244092e-08 -5.4276288e-09 -381.46654 0 526115 -381.46654 -381.46654 3.8098404e-08 3.4752993e-08 9.2663012e-08 -1.3120794e-08 -381.46654 0 Loop time of 0.742012 on 1 procs for 825 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.406268373 -381.466539923 -381.466539923 Force two-norm initial, final = 4.64198 1.29302e-10 Force max component initial, final = 3.20555 1.1799e-10 Final line search alpha, max atom move = 1 1.1799e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67303 | 0.67303 | 0.67303 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 1.93 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.12 Other | | 0.05358 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526115 -381.03486 -381.03486 1999.444 2811.1767 1088.9011 2098.2541 -381.03486 0 526200 -381.12263 -381.12263 -74.831839 -13.217441 -86.687838 -124.59024 -381.12263 0 526300 -381.12364 -381.12364 -3.2150429 -4.3972989 -3.5555553 -1.6922747 -381.12364 0 526400 -381.12365 -381.12365 -0.068127394 0.041031806 0.078624778 -0.32403877 -381.12365 0 526500 -381.12365 -381.12365 -0.035366244 -0.02273857 -0.038983275 -0.044376886 -381.12365 0 526586 -381.12365 -381.12365 -9.9022255e-05 1.4369845e-05 -0.00022995644 -8.1480169e-05 -381.12365 0 Loop time of 0.44154 on 1 procs for 471 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.034860153 -381.123649392 -381.123649392 Force two-norm initial, final = 4.75595 1.30934e-06 Force max component initial, final = 3.58069 3.28936e-07 Final line search alpha, max atom move = 1 3.28936e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39911 | 0.39911 | 0.39911 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089042 | 0.0089042 | 0.0089042 | 0.0 | 2.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.11 Other | | 0.03295 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526586 -380.47366 -380.47366 2027.6037 2852.3266 1338.828 1891.6564 -380.47366 0 526600 -380.61341 -380.61341 -1047.3091 -863.10863 -1630.5498 -648.26899 -380.61341 0 526700 -380.64373 -380.64373 13.797452 24.580436 22.094119 -5.282198 -380.64373 0 526800 -380.64429 -380.64429 -15.267418 -36.524933 23.102887 -32.380209 -380.64429 0 526900 -380.64433 -380.64433 -0.19101611 0.033925481 -0.0045662767 -0.60240755 -380.64433 0 527000 -380.64433 -380.64433 -4.2500296e-08 1.4274449e-06 -1.1835029e-06 -3.7144288e-07 -380.64433 0 527075 -380.64433 -380.64433 -1.1713624e-08 -2.0313869e-08 -1.2701674e-08 -2.1253302e-09 -380.64433 0 Loop time of 0.440967 on 1 procs for 489 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.473663927 -380.644330584 -380.644330584 Force two-norm initial, final = 4.92367 4.00039e-11 Force max component initial, final = 3.64892 2.60496e-11 Final line search alpha, max atom move = 1 2.60496e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39878 | 0.39878 | 0.39878 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086606 | 0.0086606 | 0.0086606 | 0.0 | 1.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.12 Other | | 0.03288 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527075 -379.97258 -379.97258 1720.6704 1987.001 1317.7547 1857.2554 -379.97258 0 527100 -380.14327 -380.14327 90.182409 45.257543 177.70716 47.582521 -380.14327 0 527200 -380.16347 -380.16347 -71.593698 -117.40978 -7.3103392 -90.060977 -380.16347 0 527300 -380.16368 -380.16368 2.387207 -1.8974798 -0.56423833 9.623339 -380.16368 0 527400 -380.16368 -380.16368 -0.60973969 -0.92481804 -1.3486925 0.44429145 -380.16368 0 527500 -380.16368 -380.16368 -0.043897123 -0.040652374 -0.046042056 -0.044996939 -380.16368 0 527600 -380.16368 -380.16368 -0.099723838 -0.12404067 -0.019302658 -0.15582819 -380.16368 0 527662 -380.16368 -380.16368 -0.0077322307 -0.0080929817 -0.00060757146 -0.014496139 -380.16368 0 Loop time of 0.536635 on 1 procs for 587 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.97258006 -380.163682467 -380.163682467 Force two-norm initial, final = 4.28558 3.07236e-05 Force max component initial, final = 2.55183 1.86355e-05 Final line search alpha, max atom move = 1 1.86355e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47106 | 0.47106 | 0.47106 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012253 | 0.012253 | 0.012253 | 0.0 | 2.28 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.05259 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527662 -379.57638 -379.57638 1750.1812 1945.4616 1159.1865 2145.8954 -379.57638 0 527700 -379.75721 -379.75721 210.51521 592.46459 -76.273247 115.35429 -379.75721 0 527800 -379.77195 -379.77195 21.538965 23.708084 24.267371 16.64144 -379.77195 0 527900 -379.77212 -379.77212 -0.58000479 -0.50300136 -0.92182237 -0.31519065 -379.77212 0 528000 -379.77212 -379.77212 -0.56564878 0.0067568438 -1.3081623 -0.39554088 -379.77212 0 528100 -379.77212 -379.77212 9.306504e-05 -0.0011628973 0.00068069335 0.00076139905 -379.77212 0 528200 -379.77212 -379.77212 5.7706152e-07 -4.9561132e-08 8.072435e-06 -6.2916893e-06 -379.77212 0 528273 -379.77212 -379.77212 -1.1493127e-08 -1.3167786e-09 5.4411318e-08 -8.757392e-08 -379.77212 0 Loop time of 0.644314 on 1 procs for 611 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.576375762 -379.772117581 -379.772117581 Force two-norm initial, final = 4.5057 1.53623e-10 Force max component initial, final = 2.76408 1.12908e-10 Final line search alpha, max atom move = 1 1.12908e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58789 | 0.58789 | 0.58789 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011555 | 0.011555 | 0.011555 | 0.0 | 1.79 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.04407 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528273 -379.38709 -379.38709 858.14745 338.58394 848.62655 1387.2318 -379.38709 0 528300 -379.5514 -379.5514 -36.277252 -29.590007 2.8659855 -82.107734 -379.5514 0 528400 -379.57987 -379.57987 43.114517 -0.048421244 85.837918 43.554053 -379.57987 0 528500 -379.58086 -379.58086 1.9882397 2.9492856 -0.74616519 3.7615987 -379.58086 0 528600 -379.58087 -379.58087 0.93975461 2.0372248 2.8387788 -2.0567398 -379.58087 0 528700 -379.58088 -379.58088 0.020927929 0.016491978 0.030538217 0.015753591 -379.58088 0 528800 -379.58088 -379.58088 -0.0019772021 -0.0023532721 0.00018828972 -0.0037666239 -379.58088 0 528900 -379.58088 -379.58088 -0.0003031304 -0.00068088658 -0.00092718759 0.00069868296 -379.58088 0 529000 -379.58088 -379.58088 3.1637043e-05 4.3548151e-05 3.3410088e-05 1.7952889e-05 -379.58088 0 529100 -379.58088 -379.58088 -1.5205187e-09 -9.9126533e-11 -4.3657102e-09 -9.6719297e-11 -379.58088 0 529147 -379.58088 -379.58088 -1.0016322e-09 -1.6042937e-09 4.4927188e-10 -1.8498748e-09 -379.58088 0 Loop time of 0.871002 on 1 procs for 874 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.387090024 -379.580875918 -379.580875918 Force two-norm initial, final = 2.91194 4.07286e-12 Force max component initial, final = 1.79146 2.3889e-12 Final line search alpha, max atom move = 1 2.3889e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79382 | 0.79382 | 0.79382 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 1.88 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.11 Other | | 0.05961 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529147 -379.44974 -379.44974 -255.42368 -684.01032 164.84175 -247.10246 -379.44974 0 529200 -379.62998 -379.62998 -1.1167047 34.64307 -20.758 -17.235184 -379.62998 0 529300 -379.64278 -379.64278 -20.50525 6.5850899 -73.195853 5.0950127 -379.64278 0 529400 -379.64286 -379.64286 3.182015 1.9633827 2.2263081 5.3563541 -379.64286 0 529500 -379.64286 -379.64286 0.0076414031 -0.066100667 -0.14642163 0.2354465 -379.64286 0 529600 -379.64286 -379.64286 -0.0010728313 -0.00079577198 -0.00113002 -0.001292702 -379.64286 0 529700 -379.64286 -379.64286 -1.3106797e-06 -1.5588626e-06 -9.3580383e-07 -1.4373725e-06 -379.64286 0 529800 -379.64286 -379.64286 1.9157656e-08 2.8707239e-08 3.1572751e-08 -2.8070238e-09 -379.64286 0 529841 -379.64286 -379.64286 -1.3962206e-09 -1.1237312e-09 -1.7114225e-09 -1.353508e-09 -379.64286 0 Loop time of 0.649181 on 1 procs for 694 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.449739689 -379.642862794 -379.642862794 Force two-norm initial, final = 2.09636 3.95029e-12 Force max component initial, final = 0.883308 2.2066e-12 Final line search alpha, max atom move = 1 2.2066e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58935 | 0.58935 | 0.58935 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 1.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.11 Other | | 0.04671 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529841 -379.67403 -379.67403 -151.22856 82.031855 -169.80635 -365.9112 -379.67403 0 529900 -379.69883 -379.69883 -12.675997 -6.127665 -22.466496 -9.4338317 -379.69883 0 530000 -379.69946 -379.69946 -0.62911414 -0.37731776 1.037684 -2.5477086 -379.69946 0 530100 -379.69946 -379.69946 -0.084088871 0.010662717 -0.51456862 0.25163929 -379.69946 0 530200 -379.69946 -379.69946 0.0036439231 -0.0089464489 0.018165015 0.0017132035 -379.69946 0 530300 -379.69946 -379.69946 1.3510309e-05 1.1613096e-05 1.6769327e-05 1.2148504e-05 -379.69946 0 530400 -379.69946 -379.69946 -2.4389021e-08 -4.230272e-08 -3.6775657e-08 5.9113133e-09 -379.69946 0 530461 -379.69946 -379.69946 1.6218839e-09 2.6957491e-09 1.657756e-10 2.0041271e-09 -379.69946 0 Loop time of 0.562812 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.674032566 -379.699462055 -379.699462055 Force two-norm initial, final = 0.914301 5.40059e-12 Force max component initial, final = 0.471611 3.47374e-12 Final line search alpha, max atom move = 1 3.47374e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50626 | 0.50626 | 0.50626 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010936 | 0.010936 | 0.010936 | 0.0 | 1.94 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.12 Other | | 0.04481 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530461 -379.7607 -379.7607 -603.61143 -1022.1457 172.0681 -960.75669 -379.7607 0 530500 -379.90075 -379.90075 -12.723843 43.309011 14.34562 -95.826159 -379.90075 0 530600 -379.9033 -379.9033 -4.2195841 10.518273 -52.293924 29.116898 -379.9033 0 530700 -379.9034 -379.9034 1.25709 3.2072877 0.57670886 -0.012726679 -379.9034 0 530800 -379.9034 -379.9034 0.078287877 -0.0070983618 0.31784528 -0.075883289 -379.9034 0 530900 -379.9034 -379.9034 -0.0017143774 -0.0018803428 -0.0020243488 -0.0012384408 -379.9034 0 531000 -379.9034 -379.9034 -5.8255163e-08 -7.0298727e-07 8.5963621e-07 -3.3141442e-07 -379.9034 0 531018 -379.9034 -379.9034 -2.8092106e-07 -2.0353836e-06 1.1855128e-07 1.0740692e-06 -379.9034 0 Loop time of 0.51097 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.760702738 -379.903403167 -379.903403167 Force two-norm initial, final = 2.4339 3.01201e-09 Force max component initial, final = 1.31707 2.61576e-09 Final line search alpha, max atom move = 1 2.61576e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46326 | 0.46326 | 0.46326 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097649 | 0.0097649 | 0.0097649 | 0.0 | 1.91 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.11 Other | | 0.03725 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531018 -380.1072 -380.1072 -1900.9617 -2715.8483 -434.17715 -2552.8596 -380.1072 0 531100 -380.29257 -380.29257 3.4456047 93.334897 -24.500106 -58.497977 -380.29257 0 531200 -380.29363 -380.29363 -6.5022408 -6.9854651 3.5881722 -16.10943 -380.29363 0 531300 -380.29365 -380.29365 -0.80161114 -0.81794305 -1.2132389 -0.37365145 -380.29365 0 531400 -380.29365 -380.29365 0.0030721251 0.0034208516 0.00044794502 0.0053475787 -380.29365 0 531482 -380.29365 -380.29365 -0.00025738392 5.6234711e-05 0.00039515823 -0.0012235447 -380.29365 0 Loop time of 0.427161 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.107198959 -380.293651438 -380.293651438 Force two-norm initial, final = 5.04999 2.07795e-06 Force max component initial, final = 3.49034 1.5707e-06 Final line search alpha, max atom move = 1 1.5707e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38507 | 0.38507 | 0.38507 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085099 | 0.0085099 | 0.0085099 | 0.0 | 1.99 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.12 Other | | 0.03299 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531482 -380.6715 -380.6715 -1797.3339 -2279.5178 -573.4323 -2539.0516 -380.6715 0 531500 -380.84147 -380.84147 -569.86054 -255.73683 -971.21061 -482.63418 -380.84147 0 531600 -380.87422 -380.87422 23.461165 165.66286 -17.624411 -77.654953 -380.87422 0 531700 -380.876 -380.876 -6.712499 -13.596778 -7.5844006 1.0436813 -380.876 0 531800 -380.876 -380.876 -0.2692326 -0.59181995 -0.45392904 0.23805118 -380.876 0 531900 -380.876 -380.876 -0.00016402168 -0.00014059446 0.0002532141 -0.00060468468 -380.876 0 531980 -380.876 -380.876 -9.8502711e-07 7.1598659e-06 -7.4868259e-07 -9.3662646e-06 -380.876 0 Loop time of 0.440311 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.671503574 -380.876002131 -380.876002131 Force two-norm initial, final = 4.62282 1.86905e-08 Force max component initial, final = 3.24468 1.19621e-08 Final line search alpha, max atom move = 1 1.19621e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39722 | 0.39722 | 0.39722 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088065 | 0.0088065 | 0.0088065 | 0.0 | 2.00 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.14 Other | | 0.03358 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531980 -381.31398 -381.31398 -1854.0722 -2070.8565 -839.1464 -2652.2137 -381.31398 0 532000 -381.49796 -381.49796 -743.8859 -272.64587 -1008.3288 -950.68302 -381.49796 0 532100 -381.56017 -381.56017 -85.21121 -285.23559 214.57443 -184.97247 -381.56017 0 532200 -381.56428 -381.56428 97.439769 102.31764 120.90594 69.095731 -381.56428 0 532300 -381.56435 -381.56435 0.73489731 0.76029428 0.17038846 1.2740092 -381.56435 0 532400 -381.56435 -381.56435 -0.017911475 -0.0034252234 0.015042336 -0.065351536 -381.56435 0 532500 -381.56435 -381.56435 -0.01813277 -0.037511769 -0.054095433 0.037208893 -381.56435 0 532600 -381.56435 -381.56435 -0.0012054172 0.0040922613 -0.0021993086 -0.0055092042 -381.56435 0 532700 -381.56435 -381.56435 2.8211002e-06 -2.8031032e-05 1.0041151e-05 2.6453181e-05 -381.56435 0 532720 -381.56435 -381.56435 2.2332604e-06 -5.1871015e-05 2.2885847e-05 3.568495e-05 -381.56435 0 Loop time of 0.713412 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.313976351 -381.564349772 -381.564349772 Force two-norm initial, final = 4.5602 8.71453e-08 Force max component initial, final = 3.3711 6.5399e-08 Final line search alpha, max atom move = 1 6.5399e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61814 | 0.61814 | 0.61814 | 0.0 | 86.65 Neigh | 0.019828 | 0.019828 | 0.019828 | 0.0 | 2.78 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 2.03 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.11 Other | | 0.06007 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532720 -382.04789 -382.04789 -2015.1049 -2197.8264 -963.81645 -2883.6719 -382.04789 0 532800 -382.22066 -382.22066 -321.51766 214.6028 -1003.4233 -175.73253 -382.22066 0 532900 -382.23408 -382.23408 1.3584605 -2.1151366 -37.820911 44.011429 -382.23408 0 533000 -382.23475 -382.23475 -1.9470445 -7.3945678 -3.2474499 4.8008841 -382.23475 0 533100 -382.23479 -382.23479 -0.072456575 0.14891021 -0.20551387 -0.16076607 -382.23479 0 533200 -382.23479 -382.23479 -0.0090395111 -0.071080358 0.030605547 0.013356278 -382.23479 0 533300 -382.23479 -382.23479 -0.00014062899 0.00058326795 -0.00038216349 -0.00062299144 -382.23479 0 533400 -382.23479 -382.23479 -2.6527309e-08 -1.2706217e-06 4.1717919e-07 7.7386061e-07 -382.23479 0 533405 -382.23479 -382.23479 4.8408546e-06 5.1403734e-06 -4.3487573e-06 1.3730948e-05 -382.23479 0 Loop time of 0.642183 on 1 procs for 685 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.047894269 -382.234793906 -382.234793906 Force two-norm initial, final = 4.81831 1.93202e-08 Force max component initial, final = 3.63904 1.73435e-08 Final line search alpha, max atom move = 1 1.73435e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56527 | 0.56527 | 0.56527 | 0.0 | 88.02 Neigh | 0.015601 | 0.015601 | 0.015601 | 0.0 | 2.43 Comm | 0.013106 | 0.013106 | 0.013106 | 0.0 | 2.04 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.11 Other | | 0.04736 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 15216 ave 15216 max 15216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15216 Ave neighs/atom = 131.172 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533405 -382.6715 -382.6715 -2057.8533 -2451.0879 -801.93618 -2920.5359 -382.6715 0 533500 -385.14864 -385.14864 -277.34304 162.93148 534.5672 -1529.5278 -385.14864 0 533600 -385.24726 -385.24726 5.4183466 6.0726944 4.1002244 6.0821208 -385.24726 0 533700 -385.24733 -385.24733 0.2015611 -0.31881955 0.64901275 0.27449009 -385.24733 0 533800 -385.24733 -385.24733 0.0010610205 0.0018186549 0.00067614115 0.00068826537 -385.24733 0 533900 -385.24733 -385.24733 2.3674576e-06 -1.467566e-05 2.2773123e-05 -9.9509034e-07 -385.24733 0 534000 -385.24733 -385.24733 -8.47591e-09 4.949238e-08 -4.7616423e-08 -2.7303687e-08 -385.24733 0 534049 -385.24733 -385.24733 -4.3688536e-09 -2.1796144e-09 -2.2635324e-09 -8.663414e-09 -385.24733 0 Loop time of 0.616544 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.671503448 -385.247327664 -385.247327664 Force two-norm initial, final = 4.93359 1.29558e-11 Force max component initial, final = 3.66008 1.08717e-11 Final line search alpha, max atom move = 1 1.08717e-11 Iterations, force evaluations = 644 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53901 | 0.53901 | 0.53901 | 0.0 | 87.42 Neigh | 0.021642 | 0.021642 | 0.021642 | 0.0 | 3.51 Comm | 0.012426 | 0.012426 | 0.012426 | 0.0 | 2.02 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.11 Other | | 0.04267 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15320 ave 15320 max 15320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15320 Ave neighs/atom = 132.069 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534049 -385.58251 -385.58251 -1971.0321 -2958.6665 -951.649 -2002.7808 -385.58251 0 534100 -385.66384 -385.66384 26.041803 46.734552 89.175567 -57.78471 -385.66384 0 534200 -385.66402 -385.66402 -0.42756501 -0.1540627 1.75929 -2.8879223 -385.66402 0 534300 -385.66402 -385.66402 0.15491489 -0.019777321 0.69147713 -0.20695514 -385.66402 0 534400 -385.66402 -385.66402 -0.0089312217 -0.017213195 0.0016412542 -0.011221724 -385.66402 0 534500 -385.66402 -385.66402 -4.5080318e-07 -1.0797983e-06 1.3696684e-08 -2.863079e-07 -385.66402 0 534505 -385.66402 -385.66402 1.0327774e-07 1.4555691e-07 3.3279033e-07 -1.6851402e-07 -385.66402 0 Loop time of 0.407983 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.582505951 -385.664017622 -385.664017622 Force two-norm initial, final = 4.60611 5.21619e-10 Force max component initial, final = 3.62829 4.06423e-10 Final line search alpha, max atom move = 1 4.06423e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37034 | 0.37034 | 0.37034 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079243 | 0.0079243 | 0.0079243 | 0.0 | 1.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.12 Other | | 0.02915 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15248 ave 15248 max 15248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15248 Ave neighs/atom = 131.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534505 -385.85663 -385.85663 -1719.6914 -2311.0658 -894.93204 -1953.0762 -385.85663 0 534600 -385.93107 -385.93107 -21.35623 -65.272256 -19.856955 21.060522 -385.93107 0 534700 -385.9311 -385.9311 0.092570842 0.065339194 0.098138067 0.11423527 -385.9311 0 534800 -385.9311 -385.9311 0.0066164296 0.011738306 0.0028711383 0.0052398448 -385.9311 0 534894 -385.9311 -385.9311 1.3078659e-07 -1.7763891e-06 2.3271988e-06 -1.584499e-07 -385.9311 0 Loop time of 0.362588 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.856625709 -385.931099239 -385.931099239 Force two-norm initial, final = 3.94781 3.58035e-09 Force max component initial, final = 2.82449 2.8331e-09 Final line search alpha, max atom move = 1 2.8331e-09 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32946 | 0.32946 | 0.32946 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006844 | 0.006844 | 0.006844 | 0.0 | 1.89 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.11 Other | | 0.02581 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534894 -386.11006 -386.11006 -1492.5297 -2036.9834 -775.48895 -1665.1166 -386.11006 0 534900 -386.18063 -386.18063 425.02269 606.40482 353.76194 314.90132 -386.18063 0 535000 -386.22762 -386.22762 58.464356 26.439222 198.97695 -50.02311 -386.22762 0 535100 -386.22951 -386.22951 9.619443 2.4266482 -0.14117251 26.572853 -386.22951 0 535200 -386.22952 -386.22952 0.23075186 0.32781355 0.19542332 0.16901871 -386.22952 0 535300 -386.22952 -386.22952 -0.021749981 -0.012900672 -0.028824753 -0.023524519 -386.22952 0 535400 -386.22952 -386.22952 -1.8836683e-05 -6.9677605e-05 -0.00014755045 0.00016071801 -386.22952 0 535500 -386.22952 -386.22952 1.1613966e-08 7.443683e-09 5.0962377e-08 -2.3564162e-08 -386.22952 0 535600 -386.22952 -386.22952 -6.9891311e-09 -1.1502567e-08 -1.2708621e-10 -9.3377402e-09 -386.22952 0 535700 -386.22952 -386.22952 -3.1625233e-09 -3.1967624e-09 -2.0131655e-09 -4.2776419e-09 -386.22952 0 535708 -386.22952 -386.22952 1.0316765e-11 5.5948608e-11 -4.3595961e-10 4.109613e-10 -386.22952 0 Loop time of 0.743047 on 1 procs for 814 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.110060424 -386.229516695 -386.229516695 Force two-norm initial, final = 3.47019 1.57967e-12 Force max component initial, final = 2.48172 5.27897e-13 Final line search alpha, max atom move = 1 5.27897e-13 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67025 | 0.67025 | 0.67025 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017274 | 0.017274 | 0.017274 | 0.0 | 2.32 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.12 Other | | 0.05447 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15304 ave 15304 max 15304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15304 Ave neighs/atom = 131.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535708 -386.47388 -386.47388 -1765.7108 -1429.0462 -1316.852 -2551.2341 -386.47388 0 535800 -386.73217 -386.73217 -13.673588 19.981932 10.917263 -71.919959 -386.73217 0 535900 -386.73433 -386.73433 2.2269912 2.8423249 0.16994852 3.6687002 -386.73433 0 536000 -386.73433 -386.73433 0.25421786 0.40260136 0.15292568 0.20712656 -386.73433 0 536100 -386.73433 -386.73433 0.0039114052 0.042560675 -0.059816912 0.028990453 -386.73433 0 536200 -386.73433 -386.73433 2.4098669e-05 8.6273312e-05 0.0001023604 -0.0001163377 -386.73433 0 536288 -386.73433 -386.73433 3.3532613e-07 1.2993946e-05 1.6417083e-06 -1.3629676e-05 -386.73433 0 Loop time of 0.559527 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.473878532 -386.734328714 -386.734328714 Force two-norm initial, final = 4.04877 2.29818e-08 Force max component initial, final = 3.09323 1.65414e-08 Final line search alpha, max atom move = 1 1.65414e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49629 | 0.49629 | 0.49629 | 0.0 | 88.70 Neigh | 0.0075784 | 0.0075784 | 0.0075784 | 0.0 | 1.35 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 2.82 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.11 Other | | 0.03918 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15504 ave 15504 max 15504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15504 Ave neighs/atom = 133.655 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536288 -387.19168 -387.19168 -2466.9993 -1752.7337 -1924.0883 -3724.1759 -387.19168 0 536300 -387.4659 -387.4659 -47.860832 147.92509 -117.22337 -174.28422 -387.4659 0 536400 -387.61806 -387.61806 73.16716 23.974097 -27.633777 223.16116 -387.61806 0 536500 -387.61867 -387.61867 -0.49149271 1.4464785 -3.603702 0.68274537 -387.61867 0 536600 -387.61867 -387.61867 0.00037251942 -0.0012470666 0.0027270312 -0.00036240635 -387.61867 0 536700 -387.61867 -387.61867 3.3055391e-09 -3.7453338e-08 2.5390547e-08 2.1979409e-08 -387.61867 0 536748 -387.61867 -387.61867 -7.0455705e-10 -3.3977578e-09 2.5106311e-09 -1.2265444e-09 -387.61867 0 Loop time of 0.45762 on 1 procs for 460 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.191679551 -387.618670007 -387.618670007 Force two-norm initial, final = 5.65129 5.76459e-12 Force max component initial, final = 4.48407 4.04727e-12 Final line search alpha, max atom move = 1 4.04727e-12 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39805 | 0.39805 | 0.39805 | 0.0 | 86.98 Neigh | 0.01674 | 0.01674 | 0.01674 | 0.0 | 3.66 Comm | 0.0092533 | 0.0092533 | 0.0092533 | 0.0 | 2.02 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.11 Other | | 0.03298 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2111 ave 2111 max 2111 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536748 -388.27556 -388.27556 -1934.3796 -339.84679 -2003.8698 -3459.4223 -388.27556 0 536800 -388.64538 -388.64538 -1.4556079 -1.8254643 46.495871 -49.03723 -388.64538 0 536900 -388.64785 -388.64785 -0.10855212 1.3366294 -0.10481307 -1.5574727 -388.64785 0 537000 -388.64785 -388.64785 0.0039629775 0.0051375333 0.0080330759 -0.0012816767 -388.64785 0 537100 -388.64785 -388.64785 2.4233631e-07 2.1315216e-07 2.685791e-06 -2.1719343e-06 -388.64785 0 537165 -388.64785 -388.64785 -3.0140521e-09 -2.4061324e-09 -2.2438749e-09 -4.392149e-09 -388.64785 0 Loop time of 0.383744 on 1 procs for 417 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.275557831 -388.647853056 -388.647853056 Force two-norm initial, final = 5.04499 9.83458e-12 Force max component initial, final = 4.12993 5.24813e-12 Final line search alpha, max atom move = 1 5.24813e-12 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34839 | 0.34839 | 0.34839 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074143 | 0.0074143 | 0.0074143 | 0.0 | 1.93 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.11 Other | | 0.02743 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537165 -388.42839 -388.42839 574.25005 830.07029 589.9211 302.75875 -388.42839 0 537200 -388.54884 -388.54884 -5.3062863 2.0736171 -18.201298 0.2088222 -388.54884 0 537300 -388.5489 -388.5489 0.16974614 0.21630063 0.16226969 0.13066808 -388.5489 0 537400 -388.5489 -388.5489 6.2759795e-06 -4.0781927e-06 4.0478167e-05 -1.7572036e-05 -388.5489 0 537500 -388.5489 -388.5489 1.7331278e-08 -2.6237815e-08 -9.5349908e-09 8.7766639e-08 -388.5489 0 537512 -388.5489 -388.5489 6.5531956e-10 7.1347518e-10 1.0965464e-09 1.5593709e-10 -388.5489 0 Loop time of 0.329589 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.428389443 -388.548900821 -388.548900821 Force two-norm initial, final = 1.7063 4.97453e-12 Force max component initial, final = 0.987227 1.35264e-12 Final line search alpha, max atom move = 1 1.35264e-12 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29916 | 0.29916 | 0.29916 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063653 | 0.0063653 | 0.0063653 | 0.0 | 1.93 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.11 Other | | 0.0236 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2125 ave 2125 max 2125 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537512 -386.94281 -386.94281 3867.9748 3987.8591 3905.6596 3710.4057 -386.94281 0 537600 -387.26 -387.26 -6.1098848 -6.7800092 0.9014644 -12.45111 -387.26 0 537700 -387.26006 -387.26006 -0.13496632 -0.15464724 -0.13502113 -0.11523059 -387.26006 0 537800 -387.26006 -387.26006 0.0040565698 0.025086074 0.0023862748 -0.015302639 -387.26006 0 537900 -387.26006 -387.26006 1.1909168e-07 1.3986156e-07 3.2478404e-07 -1.0737055e-07 -387.26006 0 537933 -387.26006 -387.26006 1.512215e-08 2.2112836e-09 1.2673938e-08 3.0481227e-08 -387.26006 0 Loop time of 0.400024 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.942805013 -387.260056812 -387.260056812 Force two-norm initial, final = 8.1695 4.75489e-11 Force max component initial, final = 4.74435 3.62609e-11 Final line search alpha, max atom move = 1 3.62609e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36428 | 0.36428 | 0.36428 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074503 | 0.0074503 | 0.0074503 | 0.0 | 1.86 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.11 Other | | 0.02777 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15796 Ave neighs/atom = 136.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537933 -384.88964 -384.88964 7065.4559 7176.7862 6158.592 7860.9895 -384.88964 0 538000 -385.60097 -385.60097 191.21565 -364.12027 740.44846 197.31878 -385.60097 0 538100 -385.6082 -385.6082 -9.5248317 12.561161 -31.392013 -9.7436432 -385.6082 0 538200 -385.60825 -385.60825 -0.13182629 -0.07576707 -0.71083789 0.39112608 -385.60825 0 538300 -385.60825 -385.60825 -0.10360131 -0.12345192 -0.068518047 -0.11883395 -385.60825 0 538400 -385.60825 -385.60825 0.011908613 0.015702943 0.0049882154 0.01503468 -385.60825 0 538500 -385.60825 -385.60825 -0.00059384493 -0.0005795123 -0.00052812308 -0.0006738994 -385.60825 0 538600 -385.60825 -385.60825 1.4107162e-05 1.1495116e-05 1.4637005e-05 1.6189365e-05 -385.60825 0 538700 -385.60825 -385.60825 -1.3063016e-08 -1.361522e-08 -1.7934331e-08 -7.6394961e-09 -385.60825 0 538729 -385.60825 -385.60825 3.9190911e-08 5.3330251e-08 3.0969161e-08 3.327332e-08 -385.60825 0 Loop time of 0.751921 on 1 procs for 796 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.889643785 -385.608252627 -385.608252627 Force two-norm initial, final = 14.9352 8.57641e-11 Force max component initial, final = 9.39117 6.44629e-11 Final line search alpha, max atom move = 1 6.44629e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6807 | 0.6807 | 0.6807 | 0.0 | 90.53 Neigh | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.17 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 1.81 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.12 Other | | 0.05529 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538729 -383.69623 -383.69623 6448.9933 4985.1565 5034.9586 9326.8647 -383.69623 0 538800 -384.37817 -384.37817 -119.95633 -55.006327 96.686344 -401.54902 -384.37817 0 538900 -384.38747 -384.38747 -2.3578094 0.25787057 -8.3462305 1.0149316 -384.38747 0 539000 -384.3878 -384.3878 4.6412462 8.5706455 1.5720025 3.7810905 -384.3878 0 539100 -384.38782 -384.38782 -0.025110555 0.00089383424 0.1351388 -0.21136429 -384.38782 0 539200 -384.38782 -384.38782 0.001401733 0.0033781492 0.0017954117 -0.00096836186 -384.38782 0 539300 -384.38782 -384.38782 9.9639924e-05 -0.00014580362 0.0003455848 9.9138594e-05 -384.38782 0 539400 -384.38782 -384.38782 1.2246793e-07 1.9337578e-07 -7.2535855e-07 8.9938655e-07 -384.38782 0 539500 -384.38782 -384.38782 -2.1844123e-09 -1.7719106e-08 1.2537699e-08 -1.37183e-09 -384.38782 0 539526 -384.38782 -384.38782 -2.3089103e-10 -2.4812993e-09 3.0242926e-09 -1.2356664e-09 -384.38782 0 Loop time of 0.725186 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.696229125 -384.387815748 -384.387815748 Force two-norm initial, final = 14.4054 6.29944e-12 Force max component initial, final = 11.2563 3.69644e-12 Final line search alpha, max atom move = 1 3.69644e-12 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6564 | 0.6564 | 0.6564 | 0.0 | 90.51 Neigh | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 0.28 Comm | 0.01385 | 0.01385 | 0.01385 | 0.0 | 1.91 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.12 Other | | 0.05193 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539526 -383.12371 -383.12371 4856.947 3816.6384 2983.8774 7770.3251 -383.12371 0 539600 -383.49127 -383.49127 -36.238705 -20.869846 -111.3684 23.522132 -383.49127 0 539700 -383.6704 -383.6704 -109.09555 -140.22201 -28.658565 -158.40609 -383.6704 0 539800 -383.67743 -383.67743 15.976747 12.035621 9.770638 26.123981 -383.67743 0 539900 -383.67744 -383.67744 -0.22601766 -0.57582521 -0.040405098 -0.061822673 -383.67744 0 540000 -383.67744 -383.67744 -0.00019727906 0.0059351738 0.0042724588 -0.01079947 -383.67744 0 540058 -383.67744 -383.67744 -0.0085146339 -0.0099092458 -0.014506999 -0.0011276568 -383.67744 0 Loop time of 0.510182 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.123705268 -383.677436042 -383.677436042 Force two-norm initial, final = 11.3756 2.24249e-05 Force max component initial, final = 9.47807 1.7961e-05 Final line search alpha, max atom move = 1 1.7961e-05 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44487 | 0.44487 | 0.44487 | 0.0 | 87.20 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 3.61 Comm | 0.010201 | 0.010201 | 0.010201 | 0.0 | 2.00 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.03598 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540058 -383.03317 -383.03317 3241.5313 2335.7298 1933.3118 5455.5523 -383.03317 0 540100 -383.24374 -383.24374 33.247033 2.9143529 57.875372 38.951374 -383.24374 0 540200 -383.25148 -383.25148 -32.783007 -85.409333 -80.984781 68.045093 -383.25148 0 540300 -383.25162 -383.25162 5.7400046 3.2216585 10.82139 3.1769658 -383.25162 0 540400 -383.25162 -383.25162 0.12883711 0.14489623 0.17537926 0.066235837 -383.25162 0 540500 -383.25162 -383.25162 -6.6819394e-06 -7.3370217e-06 -4.8077272e-06 -7.9010693e-06 -383.25162 0 540600 -383.25162 -383.25162 3.7861382e-08 4.4755932e-09 5.4659034e-08 5.444952e-08 -383.25162 0 540643 -383.25162 -383.25162 -3.2304417e-09 -5.9677549e-09 -9.5659823e-10 -2.7669719e-09 -383.25162 0 Loop time of 0.54694 on 1 procs for 585 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.033170571 -383.251623481 -383.251623481 Force two-norm initial, final = 7.84259 8.8707e-12 Force max component initial, final = 6.74593 7.42693e-12 Final line search alpha, max atom move = 1 7.42693e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47512 | 0.47512 | 0.47512 | 0.0 | 86.87 Neigh | 0.012226 | 0.012226 | 0.012226 | 0.0 | 2.24 Comm | 0.01107 | 0.01107 | 0.01107 | 0.0 | 2.02 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.12 Other | | 0.04777 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540643 -382.73793 -382.73793 2561.436 2158.3133 1190.2266 4335.7679 -382.73793 0 540700 -382.87911 -382.87911 -136.17321 -49.311914 -15.269126 -343.93859 -382.87911 0 540800 -382.89727 -382.89727 5.1150373 4.1598941 7.1805146 4.0047032 -382.89727 0 540900 -382.89731 -382.89731 1.1556026 0.72998825 1.4968955 1.239924 -382.89731 0 541000 -382.89731 -382.89731 0.17022095 -0.15663634 0.66358847 0.0037107107 -382.89731 0 541100 -382.89731 -382.89731 -1.8771521e-05 3.7093157e-05 5.9719233e-06 -9.9379644e-05 -382.89731 0 541200 -382.89731 -382.89731 -2.1886054e-06 -3.0681888e-06 -1.7636656e-06 -1.7339619e-06 -382.89731 0 541226 -382.89731 -382.89731 -1.7180212e-08 -6.59647e-09 1.0945936e-08 -5.5890103e-08 -382.89731 0 Loop time of 0.533229 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.737928244 -382.897309729 -382.897309729 Force two-norm initial, final = 6.28582 2.0312e-10 Force max component initial, final = 5.39721 6.95599e-11 Final line search alpha, max atom move = 1 6.95599e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47881 | 0.47881 | 0.47881 | 0.0 | 89.79 Neigh | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.16 Comm | 0.010575 | 0.010575 | 0.010575 | 0.0 | 1.98 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.12 Other | | 0.04227 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 15132 ave 15132 max 15132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15132 Ave neighs/atom = 130.448 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541226 -382.27088 -382.27088 2653.8134 3175.2627 787.26066 3998.9169 -382.27088 0 541300 -382.42351 -382.42351 -226.93102 -94.858026 -197.24529 -388.68973 -382.42351 0 541400 -382.43104 -382.43104 31.040144 61.749298 23.763235 7.6078987 -382.43104 0 541500 -382.43123 -382.43123 -0.4745264 -1.2823065 2.7903027 -2.9315755 -382.43123 0 541600 -382.43123 -382.43123 -0.10736896 -0.37439901 -0.029414026 0.081706144 -382.43123 0 541700 -382.43123 -382.43123 -6.4993591e-05 0.00034826932 -0.00030510501 -0.00023814509 -382.43123 0 541788 -382.43123 -382.43123 -2.4366074e-07 -2.6887429e-07 2.8891178e-07 -7.5101971e-07 -382.43123 0 Loop time of 0.513266 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.270878133 -382.431232098 -382.431232098 Force two-norm initial, final = 6.53529 2.4729e-09 Force max component initial, final = 5.00813 9.40761e-10 Final line search alpha, max atom move = 1 9.40761e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46414 | 0.46414 | 0.46414 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009994 | 0.009994 | 0.009994 | 0.0 | 1.95 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.03842 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 14980 ave 14980 max 14980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14980 Ave neighs/atom = 129.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541788 -381.54185 -381.54185 2405.3371 3569.8288 447.78804 3198.3946 -381.54185 0 541800 -381.68143 -381.68143 -317.10942 -114.2166 -707.03664 -130.07504 -381.68143 0 541900 -381.77147 -381.77147 -156.3289 -306.23094 -59.199279 -103.55648 -381.77147 0 542000 -381.77355 -381.77355 -8.3123567 4.0307719 -14.608053 -14.359788 -381.77355 0 542100 -381.77357 -381.77357 0.30185963 0.091779792 0.43027426 0.38352485 -381.77357 0 542184 -381.77357 -381.77357 -0.00036808895 5.6510261e-05 -0.0001970804 -0.00096369671 -381.77357 0 Loop time of 0.360997 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.541845493 -381.773565659 -381.773565659 Force two-norm initial, final = 6.21697 3.81393e-06 Force max component initial, final = 4.4955 1.21423e-06 Final line search alpha, max atom move = 1 1.21423e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32571 | 0.32571 | 0.32571 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070527 | 0.0070527 | 0.0070527 | 0.0 | 1.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.12 Other | | 0.0277 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542184 -380.76141 -380.76141 2599.6822 3618.8346 554.17125 3626.0408 -380.76141 0 542200 -380.96985 -380.96985 -150.9124 137.99516 463.75405 -1054.4864 -380.96985 0 542300 -381.01614 -381.01614 -75.038643 -101.06947 -40.985343 -83.061122 -381.01614 0 542400 -381.02214 -381.02214 -10.794292 -11.959107 -10.036066 -10.387704 -381.02214 0 542500 -381.02217 -381.02217 -0.58505917 0.87270093 -2.9591455 0.33126702 -381.02217 0 542600 -381.02217 -381.02217 0.011778934 -0.035717653 0.071845131 -0.00079067691 -381.02217 0 542700 -381.02217 -381.02217 -3.9111157e-06 1.6986221e-05 -1.4363287e-06 -2.7283239e-05 -381.02217 0 542800 -381.02217 -381.02217 -1.2467659e-08 2.4574557e-08 9.9314796e-08 -1.6129233e-07 -381.02217 0 542869 -381.02217 -381.02217 -1.384212e-08 -4.880036e-09 -1.6202476e-08 -2.0443847e-08 -381.02217 0 Loop time of 0.61573 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.761411703 -381.022169053 -381.022169053 Force two-norm initial, final = 6.81893 3.39352e-11 Force max component initial, final = 4.59117 2.59114e-11 Final line search alpha, max atom move = 1 2.59114e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55572 | 0.55572 | 0.55572 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 2.02 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.12 Other | | 0.04674 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542869 -380.02961 -380.02961 2619.1955 3122.2422 532.24736 4203.0969 -380.02961 0 542900 -380.3038 -380.3038 344.35718 276.28874 -42.766817 799.54961 -380.3038 0 543000 -380.32528 -380.32528 -5.8524011 -1.4188255 5.7898511 -21.928229 -380.32528 0 543100 -380.32576 -380.32576 -0.26516627 -0.28926779 -0.0020354686 -0.50419556 -380.32576 0 543200 -380.32577 -380.32577 0.034978888 0.12154343 -0.021589416 0.0049826566 -380.32577 0 543300 -380.32577 -380.32577 3.9737675e-05 0.00017525732 -4.251696e-05 -1.3527335e-05 -380.32577 0 543400 -380.32577 -380.32577 6.9742148e-09 -1.4622975e-09 9.7812808e-09 1.2603661e-08 -380.32577 0 543462 -380.32577 -380.32577 -2.1492957e-09 6.6562915e-09 -5.4608037e-09 -7.6433748e-09 -380.32577 0 Loop time of 0.516571 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.029606473 -380.325765949 -380.325765949 Force two-norm initial, final = 7.11172 1.47974e-11 Force max component initial, final = 5.34937 9.73802e-12 Final line search alpha, max atom move = 1 9.73802e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46763 | 0.46763 | 0.46763 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010121 | 0.010121 | 0.010121 | 0.0 | 1.96 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.03804 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543462 -379.63013 -379.63013 2153.9824 2387.8727 310.6603 3763.4141 -379.63013 0 543500 -379.85077 -379.85077 -42.58555 277.57361 -521.21724 115.88698 -379.85077 0 543600 -379.87258 -379.87258 -30.801834 -48.605177 -5.8853899 -37.914936 -379.87258 0 543700 -379.87336 -379.87336 0.18367731 -2.9162056 2.2611879 1.2060497 -379.87336 0 543800 -379.87337 -379.87337 -0.28424579 0.70638129 -1.1935353 -0.36558336 -379.87337 0 543900 -379.87337 -379.87337 -0.0075758468 -0.0090990715 -0.0089511427 -0.0046773264 -379.87337 0 543939 -379.87337 -379.87337 6.6210361e-05 0.00029125491 0.00030007307 -0.00039269689 -379.87337 0 Loop time of 0.415927 on 1 procs for 477 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.630130852 -379.873370758 -379.873370758 Force two-norm initial, final = 6.19025 2.1116e-06 Force max component initial, final = 4.8217 7.45779e-07 Final line search alpha, max atom move = 1 7.45779e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37581 | 0.37581 | 0.37581 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082316 | 0.0082316 | 0.0082316 | 0.0 | 1.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.12 Other | | 0.03128 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543939 -379.43444 -379.43444 847.3995 383.01197 -11.35889 2170.5454 -379.43444 0 544000 -379.60441 -379.60441 -19.444952 -38.512874 -11.705578 -8.1164026 -379.60441 0 544100 -379.61079 -379.61079 3.1256487 -6.3657911 20.62004 -4.8773034 -379.61079 0 544200 -379.61096 -379.61096 -1.0677019 1.9133643 -0.21354786 -4.9029222 -379.61096 0 544300 -379.61097 -379.61097 0.032516158 0.011189052 0.08472027 0.0016391529 -379.61097 0 544392 -379.61097 -379.61097 1.7429228e-05 -0.00023959162 -0.00025122613 0.00054310544 -379.61097 0 Loop time of 0.402844 on 1 procs for 453 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.43444444 -379.610967968 -379.610967968 Force two-norm initial, final = 3.50159 9.36227e-07 Force max component initial, final = 2.79411 6.99062e-07 Final line search alpha, max atom move = 1 6.99062e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36476 | 0.36476 | 0.36476 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077214 | 0.0077214 | 0.0077214 | 0.0 | 1.92 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.11 Other | | 0.02983 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544392 -379.38854 -379.38854 57.92542 -320.59957 -522.8796 1017.2554 -379.38854 0 544400 -379.54108 -379.54108 1181.8484 849.25777 1228.7919 1467.4955 -379.54108 0 544500 -379.57679 -379.57679 51.005645 97.344571 50.371974 5.3003892 -379.57679 0 544600 -379.57885 -379.57885 -5.258582 -4.7938779 -11.227935 0.24606709 -379.57885 0 544700 -379.57902 -379.57902 -0.18961018 -0.19623299 1.4206517 -1.7932492 -379.57902 0 544800 -379.57902 -379.57902 -0.012479227 0.0039022414 -0.090305128 0.048965205 -379.57902 0 544900 -379.57902 -379.57902 -0.0005079794 -0.00056572163 -0.00050833104 -0.00044988553 -379.57902 0 544934 -379.57902 -379.57902 -4.7212006e-06 -8.97963e-06 -3.4922947e-06 -1.691677e-06 -379.57902 0 Loop time of 0.48689 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.38853998 -379.579024335 -379.579024335 Force two-norm initial, final = 2.48638 1.42123e-08 Force max component initial, final = 1.31257 1.161e-08 Final line search alpha, max atom move = 1 1.161e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43589 | 0.43589 | 0.43589 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098789 | 0.0098789 | 0.0098789 | 0.0 | 2.03 Output | 0.00506 | 0.00506 | 0.00506 | 0.0 | 1.04 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.12 Other | | 0.03548 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544934 -379.57177 -379.57177 -882.30063 -1133.9164 -871.10653 -641.879 -379.57177 0 545000 -379.72601 -379.72601 -31.595731 -101.60737 26.771228 -19.951054 -379.72601 0 545100 -379.72737 -379.72737 -1.2269086 13.481027 24.524845 -41.686597 -379.72737 0 545200 -379.7274 -379.7274 7.9076198e-05 -0.027648085 0.14694226 -0.11905695 -379.7274 0 545300 -379.7274 -379.7274 3.1122267e-05 0.00060074166 0.001984599 -0.0024919739 -379.7274 0 545400 -379.7274 -379.7274 -4.7511016e-07 -6.4284263e-05 8.2961739e-05 -2.0102807e-05 -379.7274 0 545500 -379.7274 -379.7274 -2.1385819e-07 -1.741978e-07 -3.6083878e-07 -1.0653798e-07 -379.7274 0 545586 -379.7274 -379.7274 1.1677236e-08 1.8771941e-08 6.6746809e-09 9.5850846e-09 -379.7274 0 Loop time of 0.593659 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.571767752 -379.727400041 -379.727400041 Force two-norm initial, final = 2.62826 2.8688e-11 Force max component initial, final = 1.46504 2.42494e-11 Final line search alpha, max atom move = 1 2.42494e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53338 | 0.53338 | 0.53338 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 2.53 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.31 Other | | 0.04333 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545586 -379.88152 -379.88152 -1359.2435 -2099.559 -854.80936 -1123.3621 -379.88152 0 545600 -380.03776 -380.03776 -413.88133 -948.29106 836.60363 -1129.9565 -380.03776 0 545700 -380.05034 -380.05034 26.318379 -6.7594315 24.669514 61.045056 -380.05034 0 545800 -380.05083 -380.05083 -17.468359 -19.32138 -11.837113 -21.246582 -380.05083 0 545900 -380.05085 -380.05085 -0.18295887 -0.018803482 -0.50154582 -0.028527313 -380.05085 0 546000 -380.05085 -380.05085 0.015604242 0.0075903434 0.060293215 -0.021070834 -380.05085 0 546100 -380.05085 -380.05085 -0.00016130959 -0.00017794894 -0.0001319569 -0.00017402293 -380.05085 0 546200 -380.05085 -380.05085 5.2666967e-08 1.4646411e-08 3.3708698e-08 1.0964579e-07 -380.05085 0 546227 -380.05085 -380.05085 -4.8417269e-09 -2.0085956e-08 -8.0865033e-09 1.3647279e-08 -380.05085 0 Loop time of 0.585856 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.881520543 -380.050849528 -380.050849528 Force two-norm initial, final = 3.59263 3.71383e-11 Force max component initial, final = 2.71011 2.58768e-11 Final line search alpha, max atom move = 1 2.58768e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52972 | 0.52972 | 0.52972 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011736 | 0.011736 | 0.011736 | 0.0 | 2.00 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.12 Other | | 0.04357 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546227 -380.2918 -380.2918 -1497.0559 -1893.277 -1121.6609 -1476.2299 -380.2918 0 546300 -380.47103 -380.47103 -27.098922 -105.21204 191.6039 -167.68862 -380.47103 0 546400 -380.48016 -380.48016 31.479286 41.387775 26.02446 27.025625 -380.48016 0 546500 -380.48052 -380.48052 -0.048696839 0.32557659 0.23570166 -0.70736877 -380.48052 0 546600 -380.48052 -380.48052 -0.0043121775 -0.031511841 0.013809288 0.004766021 -380.48052 0 546638 -380.48052 -380.48052 -0.0011818816 -0.007283775 0.014810183 -0.011072053 -380.48052 0 Loop time of 0.377624 on 1 procs for 411 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.291798237 -380.480520165 -380.480520165 Force two-norm initial, final = 3.6293 2.75257e-05 Force max component initial, final = 2.4366 1.89674e-05 Final line search alpha, max atom move = 1 1.89674e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34076 | 0.34076 | 0.34076 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074112 | 0.0074112 | 0.0074112 | 0.0 | 1.96 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.13 Other | | 0.0289 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546638 -380.80106 -380.80106 -1610.4493 -2084.1843 -1358.7727 -1388.391 -380.80106 0 546700 -380.99873 -380.99873 183.60245 163.74046 286.69892 100.36796 -380.99873 0 546800 -381.02509 -381.02509 -12.060874 -38.297231 -1.2180496 3.332659 -381.02509 0 546900 -381.02546 -381.02546 -7.4325743 -16.292245 -9.786051 3.7805733 -381.02546 0 547000 -381.02546 -381.02546 0.013265672 -0.25234872 0.19865618 0.093489553 -381.02546 0 547100 -381.02546 -381.02546 -0.002828467 0.0011501722 0.00060871136 -0.010244284 -381.02546 0 547200 -381.02546 -381.02546 -0.0015386276 -0.0012338366 -0.001927954 -0.0014540923 -381.02546 0 547212 -381.02546 -381.02546 -0.00018087236 -0.00036208205 -0.00021680084 3.6265811e-05 -381.02546 0 Loop time of 0.54287 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.801059982 -381.025461144 -381.025461144 Force two-norm initial, final = 3.81263 6.11843e-07 Force max component initial, final = 2.66935 4.59981e-07 Final line search alpha, max atom move = 1 4.59981e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46993 | 0.46993 | 0.46993 | 0.0 | 86.56 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 4.17 Comm | 0.011297 | 0.011297 | 0.011297 | 0.0 | 2.08 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.03826 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547212 -381.39852 -381.39852 -2387.9499 -3373.6776 -1705.4637 -2084.7084 -381.39852 0 547300 -384.29914 -384.29914 -123.07174 -96.30599 -66.037164 -206.87207 -384.29914 0 547400 -384.54276 -384.54276 4.5281339 10.462676 -3.4733141 6.5950393 -384.54276 0 547500 -384.54308 -384.54308 -0.35297738 0.48722833 -0.80329561 -0.74286487 -384.54308 0 547600 -384.54308 -384.54308 -0.00016796131 -0.0011862762 0.0001160487 0.00056634354 -384.54308 0 547664 -384.54308 -384.54308 7.5008485e-08 1.2465386e-07 4.083144e-08 5.9540155e-08 -384.54308 0 Loop time of 0.44047 on 1 procs for 452 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.398517193 -384.543078387 -384.543078387 Force two-norm initial, final = 5.55232 1.84593e-10 Force max component initial, final = 4.29001 1.54611e-10 Final line search alpha, max atom move = 1 1.54611e-10 Iterations, force evaluations = 452 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.387 | 0.387 | 0.387 | 0.0 | 87.86 Neigh | 0.012846 | 0.012846 | 0.012846 | 0.0 | 2.92 Comm | 0.0089586 | 0.0089586 | 0.0089586 | 0.0 | 2.03 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.12 Other | | 0.03105 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15328 ave 15328 max 15328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15328 Ave neighs/atom = 132.138 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547664 -384.7113 -384.7113 -1405.2452 -2006.95 -1187.5508 -1021.2348 -384.7113 0 547700 -384.79022 -384.79022 38.372734 45.400074 31.158977 38.559152 -384.79022 0 547800 -384.79657 -384.79657 0.177881 6.8085673 -4.2298018 -2.0451225 -384.79657 0 547900 -384.79658 -384.79658 -0.15617334 -0.042192703 -0.010634719 -0.41569259 -384.79658 0 548000 -384.79658 -384.79658 -0.04133995 0.0053621666 -0.13935871 0.00997669 -384.79658 0 548100 -384.79658 -384.79658 -3.2946983e-06 6.0985867e-06 -1.202766e-05 -3.9550217e-06 -384.79658 0 548122 -384.79658 -384.79658 -1.5056261e-06 -2.4409669e-05 3.103951e-07 1.9582396e-05 -384.79658 0 Loop time of 0.428734 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.711295733 -384.796580009 -384.796580009 Force two-norm initial, final = 3.24942 3.92455e-08 Force max component initial, final = 2.48248 3.01754e-08 Final line search alpha, max atom move = 1 3.01754e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38445 | 0.38445 | 0.38445 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081809 | 0.0081809 | 0.0081809 | 0.0 | 1.91 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.03552 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548122 -384.87175 -384.87175 -1099.9462 -1504.6245 -761.69585 -1033.5181 -384.87175 0 548200 -384.93338 -384.93338 20.481208 40.061235 -6.2995091 27.681899 -384.93338 0 548300 -384.93356 -384.93356 -4.6934939 -9.5085315 -5.3415636 0.76961346 -384.93356 0 548400 -384.93356 -384.93356 -0.98836442 -0.57445899 -2.1319417 -0.25869258 -384.93356 0 548500 -384.93356 -384.93356 -0.029200468 -0.027188703 -0.032971516 -0.027441186 -384.93356 0 548600 -384.93356 -384.93356 4.6281435e-05 4.3329672e-05 5.045808e-05 4.5056552e-05 -384.93356 0 548620 -384.93356 -384.93356 -5.196639e-07 -5.6115854e-07 -4.5999712e-07 -5.3783603e-07 -384.93356 0 Loop time of 0.480388 on 1 procs for 498 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.871750937 -384.933557836 -384.933557836 Force two-norm initial, final = 2.53293 1.26158e-09 Force max component initial, final = 1.85729 6.92782e-10 Final line search alpha, max atom move = 1 6.92782e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43604 | 0.43604 | 0.43604 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089028 | 0.0089028 | 0.0089028 | 0.0 | 1.85 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.11 Other | | 0.03481 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15068 ave 15068 max 15068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15068 Ave neighs/atom = 129.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548620 -384.98048 -384.98048 -891.69489 -967.6056 -392.03363 -1315.4455 -384.98048 0 548700 -385.02875 -385.02875 26.188056 -25.733006 2.3280667 101.96911 -385.02875 0 548800 -385.02909 -385.02909 3.1839719 -0.18806475 -16.309664 26.049645 -385.02909 0 548900 -385.02914 -385.02914 0.14479261 -2.4483779 1.1017821 1.7809737 -385.02914 0 549000 -385.02914 -385.02914 1.0701518e-06 0.0034592941 0.0091751742 -0.012631258 -385.02914 0 549100 -385.02914 -385.02914 2.9512261e-08 4.0541664e-07 -2.3932813e-06 2.0764015e-06 -385.02914 0 549196 -385.02914 -385.02914 -3.0059251e-09 -3.5978516e-09 -3.1567775e-09 -2.2631462e-09 -385.02914 0 Loop time of 0.529074 on 1 procs for 576 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.980482059 -385.029142154 -385.029142154 Force two-norm initial, final = 2.16585 7.0101e-12 Force max component initial, final = 1.62176 4.43433e-12 Final line search alpha, max atom move = 1 4.43433e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47512 | 0.47512 | 0.47512 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010344 | 0.010344 | 0.010344 | 0.0 | 1.96 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.12 Other | | 0.04289 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549196 -385.10658 -385.10658 -495.43184 -191.7741 -333.99626 -960.52515 -385.10658 0 549200 -385.12591 -385.12591 -1689.3879 -3747.4242 29.882987 -1350.6224 -385.12591 0 549300 -385.14627 -385.14627 2.5885569 9.6450475 16.615402 -18.494779 -385.14627 0 549400 -385.14634 -385.14634 3.8039642 5.7437035 6.2580174 -0.58982817 -385.14634 0 549500 -385.14634 -385.14634 -1.0992136 -1.6481395 -1.0050049 -0.64449652 -385.14634 0 549600 -385.14634 -385.14634 0.0070878918 0.055722647 0.00092830774 -0.03538728 -385.14634 0 549674 -385.14634 -385.14634 0.00064441284 0.0018821528 0.0029009635 -0.0028498777 -385.14634 0 Loop time of 0.452812 on 1 procs for 478 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.106576063 -385.146338911 -385.146338911 Force two-norm initial, final = 1.41691 5.71072e-06 Force max component initial, final = 1.1829 3.57049e-06 Final line search alpha, max atom move = 1 3.57049e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41082 | 0.41082 | 0.41082 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087287 | 0.0087287 | 0.0087287 | 0.0 | 1.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12 Other | | 0.03265 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549674 -385.24332 -385.24332 -111.17546 211.99296 102.5894 -648.10876 -385.24332 0 549700 -385.28312 -385.28312 -146.44461 -391.16656 -171.13023 122.96297 -385.28312 0 549800 -385.28676 -385.28676 -27.849754 -16.465589 -49.367493 -17.716179 -385.28676 0 549900 -385.28687 -385.28687 -1.7682933 -4.7613877 -2.4185729 1.8750808 -385.28687 0 550000 -385.28688 -385.28688 0.12303016 0.3225405 -0.046543439 0.093093431 -385.28688 0 550100 -385.28688 -385.28688 -3.3822992e-05 0.00015142821 2.2270582e-06 -0.00025512424 -385.28688 0 550200 -385.28688 -385.28688 -2.4172123e-07 -9.4500499e-07 -3.4945471e-07 5.6929602e-07 -385.28688 0 550300 -385.28688 -385.28688 6.6338892e-09 8.6140373e-09 3.587917e-09 7.6997132e-09 -385.28688 0 550303 -385.28688 -385.28688 8.1977064e-09 2.0113595e-08 5.6256836e-09 -1.1461591e-09 -385.28688 0 Loop time of 0.567528 on 1 procs for 629 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.243320417 -385.286878981 -385.286878981 Force two-norm initial, final = 1.03817 2.66707e-11 Force max component initial, final = 0.7976 2.47442e-11 Final line search alpha, max atom move = 1 2.47442e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51341 | 0.51341 | 0.51341 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011178 | 0.011178 | 0.011178 | 0.0 | 1.97 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.14 Other | | 0.04201 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550303 -385.36872 -385.36872 -27.121671 1211.5834 -47.204031 -1245.7443 -385.36872 0 550400 -385.42767 -385.42767 -37.154923 -26.796756 -56.074773 -28.59324 -385.42767 0 550500 -385.57605 -385.57605 141.08716 105.49716 119.18122 198.58309 -385.57605 0 550600 -385.59025 -385.59025 2.9454011 13.823568 -0.91844414 -4.0689206 -385.59025 0 550700 -385.59045 -385.59045 -0.018806493 -0.22813661 -0.33401689 0.50573403 -385.59045 0 550800 -385.59045 -385.59045 0.032466278 0.074294211 -0.055758638 0.078863262 -385.59045 0 550900 -385.59045 -385.59045 0.0048805878 0.0095456653 -0.01451738 0.019613478 -385.59045 0 550975 -385.59045 -385.59045 -0.0047640739 -0.020649825 0.029256913 -0.022899309 -385.59045 0 Loop time of 0.636615 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.368716818 -385.590449343 -385.590449343 Force two-norm initial, final = 2.19321 5.38819e-05 Force max component initial, final = 1.53273 3.55561e-05 Final line search alpha, max atom move = 1 3.55561e-05 Iterations, force evaluations = 672 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55391 | 0.55391 | 0.55391 | 0.0 | 87.01 Neigh | 0.019369 | 0.019369 | 0.019369 | 0.0 | 3.04 Comm | 0.013769 | 0.013769 | 0.013769 | 0.0 | 2.16 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.13 Other | | 0.04865 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550975 -385.588 -385.588 800.66807 4076.5564 165.85663 -1840.4088 -385.588 0 551000 -385.72849 -385.72849 301.28939 -21.7923 485.61294 440.04753 -385.72849 0 551100 -385.99187 -385.99187 -259.09853 -359.20408 -170.35161 -247.73989 -385.99187 0 551200 -386.00383 -386.00383 12.737716 26.33003 19.352815 -7.4696976 -386.00383 0 551300 -386.00389 -386.00389 0.15126552 0.17363396 0.12341836 0.15674423 -386.00389 0 551400 -386.00389 -386.00389 0.0010009652 0.00086845335 0.0020647627 6.9679641e-05 -386.00389 0 551500 -386.00389 -386.00389 4.5468492e-09 3.3226177e-09 5.2743776e-09 5.0435524e-09 -386.00389 0 551595 -386.00389 -386.00389 4.429234e-09 2.300233e-09 5.6808382e-10 1.0419385e-08 -386.00389 0 Loop time of 0.576731 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.588004958 -386.003891872 -386.003891872 Force two-norm initial, final = 5.51532 1.32901e-11 Force max component initial, final = 4.96058 1.28188e-11 Final line search alpha, max atom move = 1 1.28188e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5202 | 0.5202 | 0.5202 | 0.0 | 90.20 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.07 Comm | 0.012982 | 0.012982 | 0.012982 | 0.0 | 2.25 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.12 Other | | 0.04234 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551595 -385.66053 -385.66053 805.16008 3334.1653 67.248936 -985.93398 -385.66053 0 551600 -386.10269 -386.10269 -2242.2475 -1918.279 -4740.4646 -67.99887 -386.10269 0 551700 -386.24116 -386.24116 0.013612252 -7.3495699 -27.515584 34.905991 -386.24116 0 551800 -386.24312 -386.24312 0.90016356 1.4444078 0.50219442 0.75388842 -386.24312 0 551900 -386.24313 -386.24313 0.0019593444 0.0072198273 0.0057904878 -0.007132282 -386.24313 0 552000 -386.24313 -386.24313 1.0695039e-08 1.0467049e-07 -5.9110111e-08 -1.3475265e-08 -386.24313 0 552084 -386.24313 -386.24313 -9.1487802e-09 -6.4654643e-09 -3.4486332e-09 -1.7532243e-08 -386.24313 0 Loop time of 0.460695 on 1 procs for 489 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.660534535 -386.243129167 -386.243129167 Force two-norm initial, final = 4.51343 2.86322e-11 Force max component initial, final = 4.01047 2.11468e-11 Final line search alpha, max atom move = 1 2.11468e-11 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41024 | 0.41024 | 0.41024 | 0.0 | 89.05 Neigh | 0.0098441 | 0.0098441 | 0.0098441 | 0.0 | 2.14 Comm | 0.0088229 | 0.0088229 | 0.0088229 | 0.0 | 1.92 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.11 Other | | 0.03119 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15984 ave 15984 max 15984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15984 Ave neighs/atom = 137.793 Neighbor list builds = 25 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552084 -384.44269 -384.44269 4160.1844 6991.1203 121.63267 5367.8002 -384.44269 0 552100 -384.96008 -384.96008 381.45151 259.84085 793.78459 90.729094 -384.96008 0 552200 -385.00841 -385.00841 -15.11006 22.118811 -1.8765767 -65.572413 -385.00841 0 552300 -385.00924 -385.00924 0.66981277 3.4309299 -4.659148 3.2376564 -385.00924 0 552400 -385.00925 -385.00925 -0.20287344 -0.03172078 0.22865948 -0.80555902 -385.00925 0 552500 -385.00925 -385.00925 -0.0028235743 -0.0015888247 -0.0050621179 -0.0018197803 -385.00925 0 552515 -385.00925 -385.00925 6.8932474e-05 0.00075767169 -0.00082053438 0.0002696601 -385.00925 0 Loop time of 0.436749 on 1 procs for 431 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.442688781 -385.009246456 -385.009246456 Force two-norm initial, final = 10.795 1.99285e-06 Force max component initial, final = 8.37147 9.88405e-07 Final line search alpha, max atom move = 1 9.88405e-07 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39603 | 0.39603 | 0.39603 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077338 | 0.0077338 | 0.0077338 | 0.0 | 1.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.11 Other | | 0.03241 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15804 ave 15804 max 15804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15804 Ave neighs/atom = 136.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552515 -382.03696 -382.03696 5190.4083 5708.1343 -525.34597 10388.437 -382.03696 0 552600 -383.26913 -383.26913 14.370168 7.3622615 72.567316 -36.819075 -383.26913 0 552700 -383.29593 -383.29593 -5.5654951 -189.40485 132.2716 40.436762 -383.29593 0 552800 -383.29899 -383.29899 5.6232983 -27.812044 4.9315901 39.750349 -383.29899 0 552900 -383.29952 -383.29952 -0.01755314 3.4344325 -3.2292976 -0.25779431 -383.29952 0 553000 -383.3953 -383.3953 -10.206557 54.939936 6.164789 -91.724396 -383.3953 0 553100 -383.39647 -383.39647 -8.1302959 -35.389597 12.030747 -1.0320378 -383.39647 0 553200 -383.39649 -383.39649 -0.24048109 0.1717951 -0.66652618 -0.22671217 -383.39649 0 553300 -383.39649 -383.39649 -0.0059144527 -0.0087627367 -0.0018724541 -0.0071081671 -383.39649 0 553400 -383.39649 -383.39649 -1.4413629e-05 3.4951345e-06 -1.9654396e-05 -2.7081627e-05 -383.39649 0 553442 -383.39649 -383.39649 5.5630574e-08 -3.9072278e-08 -1.2433197e-07 3.3029597e-07 -383.39649 0 Loop time of 0.874378 on 1 procs for 927 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.03695575 -383.396491159 -383.396491159 Force two-norm initial, final = 14.6468 4.75962e-10 Force max component initial, final = 12.4912 3.91883e-10 Final line search alpha, max atom move = 1 3.91883e-10 Iterations, force evaluations = 927 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78204 | 0.78204 | 0.78204 | 0.0 | 89.44 Neigh | 0.012446 | 0.012446 | 0.012446 | 0.0 | 1.42 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 1.91 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.11 Other | | 0.06207 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553442 -381.97724 -381.97724 3484.1368 1516.3648 -127.44445 9063.49 -381.97724 0 553500 -382.41564 -382.41564 390.7145 693.27148 269.34232 209.52969 -382.41564 0 553600 -382.41755 -382.41755 -2.2442706 -4.7201421 6.122341 -8.1350107 -382.41755 0 553700 -382.41758 -382.41758 0.6248512 -0.22536687 0.30758323 1.7923372 -382.41758 0 553800 -382.41758 -382.41758 0.019682434 -0.050899597 0.070339343 0.039607557 -382.41758 0 553900 -382.41758 -382.41758 -4.0436847e-05 -0.0013524866 3.3278197e-05 0.0011978979 -382.41758 0 554000 -382.41758 -382.41758 -1.5605415e-07 -1.8522368e-07 -1.1287249e-06 8.457861e-07 -382.41758 0 554100 -382.41758 -382.41758 -2.2759666e-08 -1.3349625e-08 -2.6651584e-08 -2.827779e-08 -382.41758 0 554200 -382.41758 -382.41758 6.6945206e-09 8.0194809e-09 7.124195e-09 4.939886e-09 -382.41758 0 554221 -382.41758 -382.41758 -2.3213871e-09 -5.9207611e-09 9.0246882e-11 -1.1336472e-09 -382.41758 0 Loop time of 0.736229 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.97723732 -382.417582176 -382.417582176 Force two-norm initial, final = 11.5126 8.14331e-12 Force max component initial, final = 11.1319 7.34596e-12 Final line search alpha, max atom move = 1 7.34596e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65145 | 0.65145 | 0.65145 | 0.0 | 88.48 Neigh | 0.014467 | 0.014467 | 0.014467 | 0.0 | 1.97 Comm | 0.015 | 0.015 | 0.015 | 0.0 | 2.04 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.11 Other | | 0.05433 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554221 -381.38297 -381.38297 3908.5309 2053.9015 271.00647 9400.6846 -381.38297 0 554300 -381.76908 -381.76908 -78.24313 -105.99021 -223.44942 94.71024 -381.76908 0 554400 -381.78655 -381.78655 -93.047397 -171.68295 -70.642461 -36.81678 -381.78655 0 554500 -381.78848 -381.78848 2.4148651 -18.638315 19.325549 6.5573608 -381.78848 0 554600 -381.78855 -381.78855 4.594271 -0.47918153 15.173591 -0.91159616 -381.78855 0 554700 -381.78855 -381.78855 0.051261868 0.10115711 0.015740184 0.036888314 -381.78855 0 554800 -381.78855 -381.78855 -0.0029415129 -0.010896284 -0.0013347716 0.003406517 -381.78855 0 554900 -381.78855 -381.78855 -0.00078644739 -0.00038916256 0.00035162391 -0.0023218035 -381.78855 0 555000 -381.78855 -381.78855 2.4699778e-08 -1.4801096e-06 4.1019324e-07 1.1440157e-06 -381.78855 0 555100 -381.78855 -381.78855 4.5534636e-09 1.7365651e-08 2.9940822e-09 -6.6993426e-09 -381.78855 0 555153 -381.78855 -381.78855 -2.1364529e-09 -2.0287104e-09 2.9282439e-10 -4.6734727e-09 -381.78855 0 Loop time of 0.851491 on 1 procs for 932 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.382972646 -381.788550647 -381.788550647 Force two-norm initial, final = 12.052 6.85778e-12 Force max component initial, final = 11.6241 5.75749e-12 Final line search alpha, max atom move = 1 5.75749e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76645 | 0.76645 | 0.76645 | 0.0 | 90.01 Neigh | 0.0052462 | 0.0052462 | 0.0052462 | 0.0 | 0.62 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 1.92 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.13 Other | | 0.06218 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 15008 ave 15008 max 15008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15008 Ave neighs/atom = 129.379 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555153 -381.32266 -381.32266 1979.4472 -17.551673 -73.37415 6029.2673 -381.32266 0 555200 -381.46123 -381.46123 -309.80055 -151.01295 -569.65791 -208.73078 -381.46123 0 555300 -381.51715 -381.51715 -61.701882 -30.215006 -117.55567 -37.334967 -381.51715 0 555400 -381.52173 -381.52173 -36.210009 -37.531935 -29.573264 -41.524828 -381.52173 0 555500 -381.52183 -381.52183 0.67945126 -13.488053 13.129744 2.3966622 -381.52183 0 555600 -381.52183 -381.52183 0.056461949 -0.1574081 0.30419423 0.022599719 -381.52183 0 555642 -381.52183 -381.52183 0.0036985885 0.010855453 0.0071006096 -0.0068602971 -381.52183 0 Loop time of 0.48847 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.322657485 -381.52183487 -381.52183487 Force two-norm initial, final = 7.6287 1.89969e-05 Force max component initial, final = 7.54079 1.37179e-05 Final line search alpha, max atom move = 1 1.37179e-05 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40364 | 0.40364 | 0.40364 | 0.0 | 82.63 Neigh | 0.032462 | 0.032462 | 0.032462 | 0.0 | 6.65 Comm | 0.015711 | 0.015711 | 0.015711 | 0.0 | 3.22 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.11 Other | | 0.036 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 81 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555642 -381.41054 -381.41054 1556.6542 847.61244 180.92342 3641.4266 -381.41054 0 555700 -381.47135 -381.47135 -36.599678 -6.3105519 -73.677197 -29.811283 -381.47135 0 555800 -381.47405 -381.47405 -8.595339 -15.780619 15.051139 -25.056537 -381.47405 0 555900 -381.47438 -381.47438 -0.23207229 -0.49218637 -0.0039397267 -0.20009078 -381.47438 0 556000 -381.47438 -381.47438 -0.077021608 -0.046840151 -0.090874182 -0.093350491 -381.47438 0 556100 -381.47438 -381.47438 -0.00081856325 -0.00099267636 -0.00018718118 -0.0012758322 -381.47438 0 556200 -381.47438 -381.47438 1.5523696e-08 -2.7169309e-09 1.8174178e-07 -1.3245377e-07 -381.47438 0 556259 -381.47438 -381.47438 1.0997722e-08 1.187727e-08 7.7033478e-09 1.3412549e-08 -381.47438 0 Loop time of 0.558793 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.410536469 -381.47437627 -381.47437627 Force two-norm initial, final = 4.8071 2.54287e-11 Force max component initial, final = 4.59819 1.6946e-11 Final line search alpha, max atom move = 1 1.6946e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50447 | 0.50447 | 0.50447 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011107 | 0.011107 | 0.011107 | 0.0 | 1.99 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.13 Other | | 0.04239 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556259 -381.41322 -381.41322 1542.118 1744.2926 375.30179 2506.7595 -381.41322 0 556300 -381.45291 -381.45291 -25.507939 37.573691 -37.630259 -76.46725 -381.45291 0 556400 -381.45728 -381.45728 -31.099227 -36.718945 -11.673118 -44.905618 -381.45728 0 556500 -381.45737 -381.45737 -0.88273577 -1.4621074 -1.5955073 0.40940737 -381.45737 0 556600 -381.45737 -381.45737 -0.0065151489 -4.9025007e-05 -0.022028079 0.0025316569 -381.45737 0 556668 -381.45737 -381.45737 1.0312413e-05 -0.00011256594 0.00029376809 -0.00015026491 -381.45737 0 Loop time of 0.370102 on 1 procs for 409 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.413222233 -381.457367394 -381.457367394 Force two-norm initial, final = 3.95782 1.07179e-06 Force max component initial, final = 3.17674 3.73617e-07 Final line search alpha, max atom move = 1 3.73617e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33473 | 0.33473 | 0.33473 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072398 | 0.0072398 | 0.0072398 | 0.0 | 1.96 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.12 Other | | 0.02763 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556668 -381.24521 -381.24521 2280.0668 2864.3814 1680.9981 2294.8209 -381.24521 0 556700 -381.29908 -381.29908 -60.577088 -82.028104 -28.24427 -71.458889 -381.29908 0 556800 -381.30397 -381.30397 21.5164 12.240982 -1.0432375 53.351456 -381.30397 0 556900 -381.30404 -381.30404 -0.69912324 -1.0532043 -0.49031923 -0.55384621 -381.30404 0 557000 -381.30404 -381.30404 -0.29888428 -0.14215603 -0.39002996 -0.36446684 -381.30404 0 557100 -381.30404 -381.30404 -3.9107308e-05 0.0039235271 -0.00041977071 -0.0036210783 -381.30404 0 557200 -381.30404 -381.30404 -9.2352398e-06 -1.053918e-05 -1.2227258e-05 -4.9392811e-06 -381.30404 0 557262 -381.30404 -381.30404 -2.4633299e-07 -1.5680302e-07 -4.2088641e-07 -1.6130954e-07 -381.30404 0 Loop time of 0.529486 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.245209176 -381.30404032 -381.30404032 Force two-norm initial, final = 5.17138 6.101e-10 Force max component initial, final = 3.64271 5.37361e-10 Final line search alpha, max atom move = 1 5.37361e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47731 | 0.47731 | 0.47731 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010732 | 0.010732 | 0.010732 | 0.0 | 2.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.12 Other | | 0.04072 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557262 -380.86585 -380.86585 2170.1111 2800.2398 1867.6967 1842.3969 -380.86585 0 557300 -380.95832 -380.95832 62.620017 -196.71184 436.10919 -51.537294 -380.95832 0 557400 -380.96478 -380.96478 -8.9827912 -9.2651143 1.4422057 -19.125465 -380.96478 0 557500 -380.96494 -380.96494 -1.0398719 -0.78902512 -0.97389652 -1.356694 -380.96494 0 557600 -380.96494 -380.96494 0.28377448 -0.11135884 0.2301626 0.73251968 -380.96494 0 557700 -380.96494 -380.96494 0.0025363493 -0.0027125307 0.0060493398 0.0042722388 -380.96494 0 557711 -380.96494 -380.96494 -0.00082933436 0.0056169755 -0.0032293511 -0.0048756275 -380.96494 0 Loop time of 0.404016 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.865845023 -380.964939272 -380.964939272 Force two-norm initial, final = 4.99457 1.07421e-05 Force max component initial, final = 3.5774 7.19519e-06 Final line search alpha, max atom move = 1 7.19519e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36539 | 0.36539 | 0.36539 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081444 | 0.0081444 | 0.0081444 | 0.0 | 2.02 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.02989 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557711 -380.33738 -380.33738 2255.0188 2810.8073 2024.0256 1930.2234 -380.33738 0 557800 -380.50173 -380.50173 -77.819583 -170.54695 -56.209031 -6.7027698 -380.50173 0 557900 -380.50648 -380.50648 0.11111555 0.42343128 -0.80327872 0.7131941 -380.50648 0 558000 -380.50657 -380.50657 -0.86653503 -2.1602432 0.71616872 -1.1555307 -380.50657 0 558100 -380.50658 -380.50658 0.27654013 -0.9524285 1.1339225 0.64812634 -380.50658 0 558200 -380.50658 -380.50658 0.0099897635 0.015806046 0.0080750779 0.0060881667 -380.50658 0 558300 -380.50658 -380.50658 -1.4533513e-06 -1.0010869e-06 -1.05525e-05 7.1935335e-06 -380.50658 0 558331 -380.50658 -380.50658 2.0248988e-06 1.2165257e-05 4.7669118e-06 -1.0857472e-05 -380.50658 0 Loop time of 0.554663 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.337378819 -380.50657513 -380.50657513 Force two-norm initial, final = 5.30678 2.22219e-08 Force max component initial, final = 3.60507 1.56487e-08 Final line search alpha, max atom move = 1 1.56487e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49596 | 0.49596 | 0.49596 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011347 | 0.011347 | 0.011347 | 0.0 | 2.05 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.13 Other | | 0.04652 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558331 -380.55332 -380.55332 184.98795 -385.54199 332.22511 608.28074 -380.55332 0 558400 -380.56982 -380.56982 -3.3525249 -10.288396 -4.6790361 4.9098573 -380.56982 0 558500 -380.57083 -380.57083 1.1259352 6.347703 1.0689849 -4.0388824 -380.57083 0 558600 -380.57083 -380.57083 0.5007687 1.4276765 -0.12006421 0.19469386 -380.57083 0 558700 -380.57083 -380.57083 0.14667975 -0.042832629 0.30167071 0.18120118 -380.57083 0 558800 -380.57083 -380.57083 1.2953593e-06 -5.5106552e-05 -4.1298864e-05 0.00010029149 -380.57083 0 558900 -380.57083 -380.57083 -1.4989629e-07 1.7804027e-07 -1.6610631e-07 -4.6162283e-07 -380.57083 0 559000 -380.57083 -380.57083 -3.6849399e-09 -4.6362791e-09 -2.6200178e-09 -3.7985229e-09 -380.57083 0 559007 -380.57083 -380.57083 -1.631676e-09 -3.9016542e-09 5.0808001e-09 -6.0741738e-09 -380.57083 0 Loop time of 0.615788 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.553322984 -380.570831461 -380.570831461 Force two-norm initial, final = 1.11396 1.17818e-11 Force max component initial, final = 0.783402 7.82132e-12 Final line search alpha, max atom move = 1 7.82132e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5518 | 0.5518 | 0.5518 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012332 | 0.012332 | 0.012332 | 0.0 | 2.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.14 Other | | 0.05065 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559007 -379.94634 -379.94634 2201.8493 2066.1092 2212.3902 2327.0483 -379.94634 0 559100 -380.11908 -380.11908 -48.701287 -107.52112 -0.15627797 -38.426466 -380.11908 0 559200 -380.1206 -380.1206 -5.9026115 8.0452844 15.771905 -41.525023 -380.1206 0 559300 -380.12064 -380.12064 0.15116358 0.42660422 0.12952156 -0.10263505 -380.12064 0 559400 -380.12064 -380.12064 0.28386574 0.63007738 0.33640542 -0.11488558 -380.12064 0 559500 -380.12064 -380.12064 -0.0036695424 -0.0089251818 -0.0098907723 0.0078073269 -380.12064 0 559600 -380.12064 -380.12064 -6.6267451e-05 -0.00074055813 0.00047241827 6.933751e-05 -380.12064 0 559700 -380.12064 -380.12064 2.0848336e-05 4.8454279e-05 3.877853e-05 -2.4687799e-05 -380.12064 0 559800 -380.12064 -380.12064 1.0270018e-08 1.4139963e-08 1.3799587e-08 2.8705047e-09 -380.12064 0 559809 -380.12064 -380.12064 -9.1276294e-09 -9.8609263e-09 -2.0730607e-08 3.208645e-09 -380.12064 0 Loop time of 0.718896 on 1 procs for 802 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.946341056 -380.120639832 -380.120639832 Force two-norm initial, final = 5.21283 3.05488e-11 Force max component initial, final = 2.99923 2.6825e-11 Final line search alpha, max atom move = 1 2.6825e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64503 | 0.64503 | 0.64503 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.01 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.12 Other | | 0.0584 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559809 -379.59263 -379.59263 1450.0984 1161.3585 1561.8643 1627.0723 -379.59263 0 559900 -379.76981 -379.76981 -25.416827 -120.87148 75.093139 -30.472139 -379.76981 0 560000 -379.772 -379.772 -0.66590607 -8.5365303 6.2019826 0.3368295 -379.772 0 560100 -379.772 -379.772 0.12423416 0.24144022 0.26961278 -0.13835051 -379.772 0 560200 -379.772 -379.772 -1.0844867e-05 -2.3986359e-06 8.9741599e-06 -3.9110125e-05 -379.772 0 560300 -379.772 -379.772 -2.4926271e-08 -4.5923578e-08 -3.1173212e-08 2.3179757e-09 -379.772 0 560373 -379.772 -379.772 1.4889252e-09 2.8679161e-09 3.3561775e-09 -1.7573178e-09 -379.772 0 Loop time of 0.487463 on 1 procs for 564 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.592632017 -379.772004095 -379.772004095 Force two-norm initial, final = 3.7399 6.79822e-12 Force max component initial, final = 2.10589 4.33901e-12 Final line search alpha, max atom move = 1 4.33901e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44049 | 0.44049 | 0.44049 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097482 | 0.0097482 | 0.0097482 | 0.0 | 2.00 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.12 Other | | 0.03653 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560373 -379.49615 -379.49615 550.41617 144.04357 1010.2839 496.92102 -379.49615 0 560400 -379.6538 -379.6538 117.46964 285.75855 -183.82929 250.47966 -379.6538 0 560500 -379.68346 -379.68346 72.78122 33.797522 203.0966 -18.550466 -379.68346 0 560600 -379.68501 -379.68501 34.687055 12.569697 44.045331 47.446137 -379.68501 0 560700 -379.68506 -379.68506 -0.57773859 -1.659379 -1.2047376 1.1309009 -379.68506 0 560800 -379.68506 -379.68506 0.13132267 -0.034914921 0.24758913 0.18129379 -379.68506 0 560877 -379.68506 -379.68506 -0.0018078646 -0.0048045046 0.0092022478 -0.0098213368 -379.68506 0 Loop time of 0.46495 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.496149111 -379.685057703 -379.685057703 Force two-norm initial, final = 2.31766 1.9423e-05 Force max component initial, final = 1.30558 1.26926e-05 Final line search alpha, max atom move = 1 1.26926e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42031 | 0.42031 | 0.42031 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093057 | 0.0093057 | 0.0093057 | 0.0 | 2.00 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.13 Other | | 0.03461 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560877 -379.67697 -379.67697 -539.1843 -819.10965 339.9958 -1138.439 -379.67697 0 560900 -379.82217 -379.82217 58.922673 70.987069 73.084889 32.696061 -379.82217 0 561000 -379.83675 -379.83675 4.2501789 69.375928 -76.486447 19.861056 -379.83675 0 561100 -379.83734 -379.83734 -1.9078306 -0.3351678 -8.4916817 3.1033578 -379.83734 0 561200 -379.83734 -379.83734 0.20284023 0.17447097 0.12709106 0.30695865 -379.83734 0 561300 -379.83734 -379.83734 0.0001862319 0.00013302174 0.00033698673 8.8687232e-05 -379.83734 0 561400 -379.83734 -379.83734 -1.9032238e-07 4.2976056e-07 -2.1597163e-07 -7.8475608e-07 -379.83734 0 561482 -379.83734 -379.83734 5.7412917e-09 1.7099804e-08 3.7627683e-09 -3.6386968e-09 -379.83734 0 Loop time of 0.545535 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.676973391 -379.837342283 -379.837342283 Force two-norm initial, final = 2.51637 2.66214e-11 Force max component initial, final = 1.4688 2.1984e-11 Final line search alpha, max atom move = 1 2.1984e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49267 | 0.49267 | 0.49267 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 1.95 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.12 Other | | 0.04145 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561482 -379.96629 -379.96629 -1179.9085 -1679.2683 -10.699079 -1849.758 -379.96629 0 561500 -380.09714 -380.09714 6.277715 41.320807 209.25755 -231.74522 -380.09714 0 561600 -380.11077 -380.11077 -13.565778 -22.244574 -8.6026275 -9.8501335 -380.11077 0 561700 -380.11078 -380.11078 0.25701454 0.2399418 0.27569916 0.25540268 -380.11078 0 561800 -380.11078 -380.11078 -2.7313467e-05 -0.00049876176 0.0037341371 -0.0033173158 -380.11078 0 561900 -380.11078 -380.11078 -2.5032196e-08 -1.2152536e-07 7.3473689e-07 -6.8830812e-07 -380.11078 0 561977 -380.11078 -380.11078 2.2481627e-09 3.4988676e-09 -3.009767e-11 3.2757182e-09 -380.11078 0 Loop time of 0.433987 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.966287383 -380.110781622 -380.110781622 Force two-norm initial, final = 3.56048 7.14251e-12 Force max component initial, final = 2.37947 4.48546e-12 Final line search alpha, max atom move = 1 4.48546e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39034 | 0.39034 | 0.39034 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084121 | 0.0084121 | 0.0084121 | 0.0 | 1.94 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.12 Other | | 0.03461 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561977 -380.41138 -380.41138 -2002.4175 -2960.2509 -388.92792 -2658.0737 -380.41138 0 562000 -380.59739 -380.59739 1157.1992 1173.3158 1289.2706 1009.0111 -380.59739 0 562100 -380.61997 -380.61997 -44.943875 -76.989552 -58.123042 0.28096908 -380.61997 0 562200 -380.62047 -380.62047 -0.18696983 -5.1574536 4.4804726 0.11607155 -380.62047 0 562300 -380.62051 -380.62051 0.14734578 1.0197181 -0.42933602 -0.14834475 -380.62051 0 562400 -380.62051 -380.62051 0.0089853276 0.061573666 0.02155526 -0.056172943 -380.62051 0 562500 -380.62051 -380.62051 -0.00031467871 -0.00012680073 -0.00047533811 -0.00034189727 -380.62051 0 562600 -380.62051 -380.62051 1.0238276e-07 1.2955081e-07 6.9046489e-08 1.0855098e-07 -380.62051 0 562700 -380.62051 -380.62051 -5.5293853e-09 -1.2652097e-08 5.9889735e-09 -9.9250321e-09 -380.62051 0 562710 -380.62051 -380.62051 1.1824532e-09 8.4218165e-09 -3.2955161e-10 -4.5449053e-09 -380.62051 0 Loop time of 0.653299 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411381693 -380.620505344 -380.620505344 Force two-norm initial, final = 5.33607 1.37598e-11 Force max component initial, final = 3.79319 1.07401e-11 Final line search alpha, max atom move = 1 1.07401e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59108 | 0.59108 | 0.59108 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012911 | 0.012911 | 0.012911 | 0.0 | 1.98 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.12 Other | | 0.04832 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562710 -381.05361 -381.05361 -1729.6392 -1970.4705 -407.803 -2810.6439 -381.05361 0 562800 -381.26954 -381.26954 -28.5215 -76.037842 15.073174 -24.599831 -381.26954 0 562900 -381.27179 -381.27179 -15.582856 -25.118393 -3.5966796 -18.033494 -381.27179 0 563000 -381.27184 -381.27184 0.4019726 0.0022629718 0.61673732 0.5869175 -381.27184 0 563100 -381.27184 -381.27184 0.16308289 0.45024243 0.25016258 -0.21115635 -381.27184 0 563200 -381.27184 -381.27184 0.00041280318 0.0024468512 0.00092008274 -0.0021285244 -381.27184 0 Loop time of 0.446149 on 1 procs for 490 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.053608307 -381.271840425 -381.271840425 Force two-norm initial, final = 4.60323 4.55334e-06 Force max component initial, final = 3.5799 3.09687e-06 Final line search alpha, max atom move = 1 3.09687e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40475 | 0.40475 | 0.40475 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084932 | 0.0084932 | 0.0084932 | 0.0 | 1.90 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.13 Other | | 0.03226 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563200 -381.74637 -381.74637 -2080.1226 -2405.3968 -754.39555 -3080.5754 -381.74637 0 563300 -381.99896 -381.99896 188.51749 385.74629 142.10791 37.698271 -381.99896 0 563400 -382.00163 -382.00163 -19.317396 2.6071918 -31.796841 -28.762541 -382.00163 0 563500 -382.00165 -382.00165 -0.094421118 -0.24953221 0.091317089 -0.12504824 -382.00165 0 563600 -382.00165 -382.00165 -0.00082404514 0.00033533364 -0.0017656363 -0.0010418327 -382.00165 0 563700 -382.00165 -382.00165 3.2415235e-09 6.6970254e-07 1.6800611e-07 -8.2798408e-07 -382.00165 0 563787 -382.00165 -382.00165 -4.2665474e-09 -1.3106191e-08 9.7490107e-10 -6.6835234e-10 -382.00165 0 Loop time of 0.54168 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.746371728 -382.001649769 -382.001649769 Force two-norm initial, final = 5.15242 1.68737e-11 Force max component initial, final = 3.90091 1.64868e-11 Final line search alpha, max atom move = 1 1.64868e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48435 | 0.48435 | 0.48435 | 0.0 | 89.42 Neigh | 0.0058453 | 0.0058453 | 0.0058453 | 0.0 | 1.08 Comm | 0.010845 | 0.010845 | 0.010845 | 0.0 | 2.00 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.12 Other | | 0.03992 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 14 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563787 -382.42402 -382.42402 -1789.4774 -1703.4378 -713.03003 -2951.9643 -382.42402 0 563800 -382.54358 -382.54358 201.17297 -43.285161 22.032122 624.77196 -382.54358 0 563900 -384.84813 -384.84813 463.15096 735.02436 289.87302 364.5555 -384.84813 0 564000 -384.88613 -384.88613 -1.9444377 -7.0451071 2.6756849 -1.4638908 -384.88613 0 564100 -384.88615 -384.88615 0.25060495 -3.3457312 1.2314651 2.8660809 -384.88615 0 564200 -384.88615 -384.88615 -0.00097273673 0.0023751346 -0.0055495607 0.00025621586 -384.88615 0 564300 -384.88615 -384.88615 -8.9283721e-05 -5.8555968e-05 -0.00066713742 0.00045784223 -384.88615 0 564400 -384.88615 -384.88615 0.00023477052 0.00042095406 -0.00023259549 0.000515953 -384.88615 0 564500 -384.88615 -384.88615 7.2392794e-07 1.7000038e-05 7.260822e-05 -8.7436475e-05 -384.88615 0 564522 -384.88615 -384.88615 1.8143483e-08 1.2713885e-07 2.34421e-07 -3.071294e-07 -384.88615 0 Loop time of 0.681693 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.424021647 -384.88615055 -384.88615055 Force two-norm initial, final = 4.4516 6.41213e-10 Force max component initial, final = 3.71448 3.87953e-10 Final line search alpha, max atom move = 1 3.87953e-10 Iterations, force evaluations = 735 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5997 | 0.5997 | 0.5997 | 0.0 | 87.97 Neigh | 0.016541 | 0.016541 | 0.016541 | 0.0 | 2.43 Comm | 0.013885 | 0.013885 | 0.013885 | 0.0 | 2.04 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.12 Other | | 0.05061 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15260 ave 15260 max 15260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15260 Ave neighs/atom = 131.552 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564522 -385.46788 -385.46788 -1647.9041 -3105.314 -407.9376 -1430.4606 -385.46788 0 564600 -385.58774 -385.58774 -215.09148 -34.461202 -217.71957 -393.09367 -385.58774 0 564700 -385.58832 -385.58832 -4.5600093 -11.04036 -2.4347679 -0.20490053 -385.58832 0 564800 -385.58833 -385.58833 0.18829627 0.17320305 0.21376253 0.17792324 -385.58833 0 564900 -385.58833 -385.58833 -0.00051725979 -0.0032236073 -0.00041175488 0.0020835828 -385.58833 0 564937 -385.58833 -385.58833 4.7811093e-05 0.00011350731 -9.7810203e-07 3.0904071e-05 -385.58833 0 Loop time of 0.378927 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.467879912 -385.588328441 -385.588328441 Force two-norm initial, final = 4.32537 2.96694e-07 Force max component initial, final = 3.81179 1.39065e-07 Final line search alpha, max atom move = 1 1.39065e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34293 | 0.34293 | 0.34293 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075154 | 0.0075154 | 0.0075154 | 0.0 | 1.98 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.13 Other | | 0.02792 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15272 ave 15272 max 15272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15272 Ave neighs/atom = 131.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564937 -385.91349 -385.91349 -1753.0677 -2750.6032 -903.64951 -1604.9504 -385.91349 0 565000 -385.98939 -385.98939 114.95885 59.698586 74.345738 210.83223 -385.98939 0 565100 -385.99028 -385.99028 0.76516552 5.2374086 3.7573928 -6.6993048 -385.99028 0 565200 -385.9903 -385.9903 -0.082233289 -0.060814082 -0.075054468 -0.11083132 -385.9903 0 565300 -385.9903 -385.9903 6.3621025e-07 -3.3459022e-07 3.4385306e-06 -1.1953096e-06 -385.9903 0 565400 -385.9903 -385.9903 4.7922783e-11 5.2409042e-10 -2.5679884e-09 2.1876663e-09 -385.9903 0 565405 -385.9903 -385.9903 -7.9947746e-10 -1.855024e-10 -1.7504839e-09 -4.6244612e-10 -385.9903 0 Loop time of 0.440265 on 1 procs for 468 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.913491402 -385.990301812 -385.990301812 Force two-norm initial, final = 4.12703 3.11967e-12 Force max component initial, final = 3.3634 2.1305e-12 Final line search alpha, max atom move = 1 2.1305e-12 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39938 | 0.39938 | 0.39938 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083094 | 0.0083094 | 0.0083094 | 0.0 | 1.89 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.12 Other | | 0.03194 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15260 ave 15260 max 15260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15260 Ave neighs/atom = 131.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565405 -386.22698 -386.22698 -1840.6395 -2619.9655 -1223.775 -1678.1779 -386.22698 0 565500 -386.33113 -386.33113 -471.77303 -623.45313 -236.58262 -555.28334 -386.33113 0 565600 -386.33174 -386.33174 0.46809283 1.1992094 -0.094126091 0.29919522 -386.33174 0 565700 -386.33174 -386.33174 0.37091731 0.49267597 0.10750515 0.51257081 -386.33174 0 565800 -386.33174 -386.33174 0.06634594 0.11861528 -0.28262287 0.36304542 -386.33174 0 565900 -386.33174 -386.33174 -7.3101035e-06 -1.1423396e-05 -9.0633615e-06 -1.4435535e-06 -386.33174 0 566000 -386.33174 -386.33174 1.9527638e-09 4.8681329e-09 -6.7554129e-10 1.6656998e-09 -386.33174 0 566001 -386.33174 -386.33174 -1.1335161e-09 -2.3913788e-09 1.9591961e-10 -1.2050891e-09 -386.33174 0 Loop time of 0.543195 on 1 procs for 596 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.22697503 -386.331742724 -386.331742724 Force two-norm initial, final = 4.18365 5.71232e-12 Force max component initial, final = 3.19213 2.90649e-12 Final line search alpha, max atom move = 1 2.90649e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49343 | 0.49343 | 0.49343 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010161 | 0.010161 | 0.010161 | 0.0 | 1.87 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.11 Other | | 0.03888 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566001 -386.57747 -386.57747 -1844.1149 -1935.2204 -1488.9658 -2108.1585 -386.57747 0 566100 -386.73423 -386.73423 -4.6362892 54.118408 12.135238 -80.162514 -386.73423 0 566200 -386.7354 -386.7354 0.15000475 6.2922781 -2.7149856 -3.1272782 -386.7354 0 566300 -386.73541 -386.73541 -0.00029649639 -0.011734893 0.010213059 0.00063234501 -386.73541 0 566400 -386.73541 -386.73541 9.7302121e-06 1.5284902e-05 6.8492634e-06 7.0564708e-06 -386.73541 0 566500 -386.73541 -386.73541 -3.565493e-09 -6.0777225e-09 -2.0265604e-09 -2.5921959e-09 -386.73541 0 Loop time of 0.466068 on 1 procs for 499 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.577466351 -386.735405144 -386.735405144 Force two-norm initial, final = 4.06079 8.72865e-12 Force max component initial, final = 2.55846 7.34584e-12 Final line search alpha, max atom move = 1 7.34584e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42322 | 0.42322 | 0.42322 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087197 | 0.0087197 | 0.0087197 | 0.0 | 1.87 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.13 Other | | 0.03345 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566500 -387.05964 -387.05964 -3075.0537 -2717.6669 -2525.2156 -3982.2786 -387.05964 0 566600 -387.42103 -387.42103 17.632166 18.343083 11.473021 23.080395 -387.42103 0 566700 -387.42121 -387.42121 0.38198518 -0.67014371 -0.044873065 1.8609723 -387.42121 0 566800 -387.42121 -387.42121 0.038166797 0.34684102 -0.38709066 0.15475004 -387.42121 0 566900 -387.42121 -387.42121 -0.0025651818 -0.0016905162 -0.0021476468 -0.0038573824 -387.42121 0 566982 -387.42121 -387.42121 5.879375e-06 7.286662e-06 1.2605493e-05 -2.2540297e-06 -387.42121 0 Loop time of 0.442405 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.05964445 -387.421205788 -387.421205788 Force two-norm initial, final = 6.70565 2.59984e-08 Force max component initial, final = 4.81044 1.51071e-08 Final line search alpha, max atom move = 1 1.51071e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40226 | 0.40226 | 0.40226 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008189 | 0.008189 | 0.008189 | 0.0 | 1.85 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.03135 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566982 -387.96255 -387.96255 -2590.3563 -1453.2113 -2658.9056 -3658.952 -387.96255 0 567000 -388.34272 -388.34272 370.49168 926.35314 -120.28806 305.40996 -388.34272 0 567100 -388.49088 -388.49088 -52.05688 -3.5263387 -25.615732 -127.02857 -388.49088 0 567200 -388.49172 -388.49172 20.886199 36.953182 -0.74707828 26.452494 -388.49172 0 567300 -388.49173 -388.49173 0.00082626331 -0.00070087991 0.00022354342 0.0029561264 -388.49173 0 567400 -388.49173 -388.49173 -1.6041315e-09 -6.1205188e-10 -5.5940432e-10 -3.6409383e-09 -388.49173 0 567416 -388.49173 -388.49173 -1.3784705e-09 -1.4858556e-09 -8.3440112e-10 -1.8151549e-09 -388.49173 0 Loop time of 0.410319 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.962551378 -388.491733619 -388.491733619 Force two-norm initial, final = 5.87474 3.63934e-12 Force max component initial, final = 4.38835 2.18173e-12 Final line search alpha, max atom move = 1 2.18173e-12 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35784 | 0.35784 | 0.35784 | 0.0 | 87.21 Neigh | 0.014981 | 0.014981 | 0.014981 | 0.0 | 3.65 Comm | 0.0083508 | 0.0083508 | 0.0083508 | 0.0 | 2.04 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.11 Other | | 0.0286 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15960 ave 15960 max 15960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15960 Ave neighs/atom = 137.586 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567416 -388.94714 -388.94714 -865.6672 158.34386 -1422.7384 -1332.607 -388.94714 0 567500 -389.10026 -389.10026 -89.353183 -74.972385 -87.941287 -105.14588 -389.10026 0 567600 -389.10037 -389.10037 1.6738744 1.1759016 2.2910451 1.5546766 -389.10037 0 567700 -389.10037 -389.10037 2.1108171e-08 1.3658642e-07 1.2961239e-07 -2.0287429e-07 -389.10037 0 567758 -389.10037 -389.10037 2.2780094e-09 3.1166142e-09 1.0763555e-09 2.6410584e-09 -389.10037 0 Loop time of 0.329972 on 1 procs for 342 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.94714024 -389.100370829 -389.100370829 Force two-norm initial, final = 2.62231 6.1204e-12 Force max component initial, final = 1.6942 3.70254e-12 Final line search alpha, max atom move = 1 3.70254e-12 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30041 | 0.30041 | 0.30041 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006053 | 0.006053 | 0.006053 | 0.0 | 1.83 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.11 Other | | 0.02309 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567758 -388.41208 -388.41208 1462.4351 1313.8053 1733.6606 1339.8393 -388.41208 0 567800 -388.53128 -388.53128 -14.110573 -97.959767 50.644831 4.9832155 -388.53128 0 567900 -388.5314 -388.5314 0.58627949 1.8473191 0.19389024 -0.2823709 -388.5314 0 568000 -388.53141 -388.53141 -0.047691528 -0.54225842 0.55114052 -0.15195668 -388.53141 0 568100 -388.53141 -388.53141 0.033554444 -0.13905817 -0.076664611 0.31638611 -388.53141 0 568200 -388.53141 -388.53141 1.575627e-07 -7.9916696e-08 1.9257454e-07 3.6003025e-07 -388.53141 0 568300 -388.53141 -388.53141 -4.063183e-09 3.9022987e-09 -7.3424249e-10 -1.5357605e-08 -388.53141 0 568330 -388.53141 -388.53141 3.2777984e-09 1.4841744e-09 1.9350811e-09 6.4141398e-09 -388.53141 0 Loop time of 0.529186 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.412075471 -388.531405126 -388.531405126 Force two-norm initial, final = 3.23798 8.3384e-12 Force max component initial, final = 2.06143 7.62831e-12 Final line search alpha, max atom move = 1 7.62831e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48069 | 0.48069 | 0.48069 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098929 | 0.0098929 | 0.0098929 | 0.0 | 1.87 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.12 Other | | 0.03786 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568330 -386.70549 -386.70549 5299.4891 5326.0042 5514.8876 5057.5754 -386.70549 0 568400 -387.09255 -387.09255 4.4640311 -18.517531 22.958248 8.9513768 -387.09255 0 568500 -387.09285 -387.09285 -0.063902912 -0.10849588 -0.02233796 -0.060874897 -387.09285 0 568600 -387.09285 -387.09285 1.9419651e-05 6.2167058e-05 7.484206e-06 -1.139231e-05 -387.09285 0 568700 -387.09285 -387.09285 -3.0203171e-09 -3.4946411e-09 -1.2881112e-10 -5.4374991e-09 -387.09285 0 568771 -387.09285 -387.09285 7.3444955e-10 -2.6072821e-09 1.9777945e-09 2.8328363e-09 -387.09285 0 Loop time of 0.416267 on 1 procs for 441 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.705486526 -387.092848963 -387.092848963 Force two-norm initial, final = 11.1118 5.66854e-12 Force max component initial, final = 6.56592 3.37635e-12 Final line search alpha, max atom move = 1 3.37635e-12 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37794 | 0.37794 | 0.37794 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079792 | 0.0079792 | 0.0079792 | 0.0 | 1.92 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.12 Other | | 0.02978 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15768 ave 15768 max 15768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15768 Ave neighs/atom = 135.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568771 -384.84071 -384.84071 7247.569 6585.382 7081.2533 8076.0716 -384.84071 0 568800 -385.49794 -385.49794 -1626.3452 -3083.2956 -1832.3421 36.602072 -385.49794 0 568900 -385.59712 -385.59712 8.755549 2.7745813 21.61939 1.8726757 -385.59712 0 569000 -385.59861 -385.59861 -19.589671 -18.894473 -22.8613 -17.01324 -385.59861 0 569100 -385.59861 -385.59861 -0.38965328 -0.21787215 -0.40381621 -0.54727147 -385.59861 0 569200 -385.59861 -385.59861 -0.00033930384 0.011840579 -0.0050049928 -0.0078534973 -385.59861 0 569211 -385.59861 -385.59861 -8.7886736e-05 0.0011028791 -0.002859213 0.0014926737 -385.59861 0 Loop time of 0.429153 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.840707994 -385.598611125 -385.598611125 Force two-norm initial, final = 15.3337 4.34037e-06 Force max component initial, final = 9.67068 3.46762e-06 Final line search alpha, max atom move = 1 3.46762e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38183 | 0.38183 | 0.38183 | 0.0 | 88.97 Neigh | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.11 Comm | 0.0080833 | 0.0080833 | 0.0080833 | 0.0 | 1.88 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.11 Other | | 0.03822 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15532 ave 15532 max 15532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15532 Ave neighs/atom = 133.897 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569211 -383.99428 -383.99428 6008.2739 4726.6853 5164.8691 8133.2673 -383.99428 0 569300 -384.50965 -384.50965 84.918904 93.34185 163.5505 -2.1356402 -384.50965 0 569400 -384.51251 -384.51251 25.275807 25.453016 34.487582 15.886822 -384.51251 0 569500 -384.51258 -384.51258 5.5524904 10.109221 0.91587523 5.6323755 -384.51258 0 569600 -384.51259 -384.51259 0.27160421 0.28498571 0.14428701 0.38553991 -384.51259 0 569700 -384.51259 -384.51259 -0.011863986 -0.0064585589 -0.021402608 -0.0077307906 -384.51259 0 569800 -384.51259 -384.51259 -1.5703365e-05 1.710943e-06 -2.7869816e-05 -2.0951223e-05 -384.51259 0 569900 -384.51259 -384.51259 -4.9800405e-08 7.4191126e-08 -9.892574e-09 -2.1369977e-07 -384.51259 0 569935 -384.51259 -384.51259 6.8008349e-09 6.7677465e-09 7.5736106e-09 6.0611475e-09 -384.51259 0 Loop time of 0.668328 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.994277889 -384.512590378 -384.512590378 Force two-norm initial, final = 13.2181 1.95929e-11 Force max component initial, final = 9.84296 9.26867e-12 Final line search alpha, max atom move = 1 9.26867e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59588 | 0.59588 | 0.59588 | 0.0 | 89.16 Neigh | 0.0078361 | 0.0078361 | 0.0078361 | 0.0 | 1.17 Comm | 0.012782 | 0.012782 | 0.012782 | 0.0 | 1.91 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.12 Other | | 0.05087 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569935 -383.37586 -383.37586 4860.2428 4290.9871 3546.9597 6742.7816 -383.37586 0 570000 -383.67178 -383.67178 78.508941 48.07301 88.574556 98.879257 -383.67178 0 570100 -383.85933 -383.85933 -195.4442 -322.98501 358.22676 -621.57437 -383.85933 0 570200 -383.88944 -383.88944 19.365625 24.910254 8.1868012 24.999819 -383.88944 0 570300 -383.88952 -383.88952 1.043463 0.040886928 1.3187895 1.7707126 -383.88952 0 570400 -383.88952 -383.88952 0.38406961 0.15076382 0.24126431 0.76018071 -383.88952 0 570500 -383.88952 -383.88952 0.086191204 0.14698485 -0.053221136 0.1648099 -383.88952 0 570600 -383.88952 -383.88952 0.014103998 0.050425859 0.026831089 -0.034944954 -383.88952 0 570700 -383.88952 -383.88952 -0.00364342 -0.002439689 -0.0049758377 -0.0035147333 -383.88952 0 570765 -383.88952 -383.88952 3.3093114e-06 -1.2653168e-06 4.9749586e-06 6.2182922e-06 -383.88952 0 Loop time of 0.758892 on 1 procs for 830 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.375858391 -383.889522171 -383.889522171 Force two-norm initial, final = 10.8683 1.03216e-08 Force max component initial, final = 8.23476 7.59507e-09 Final line search alpha, max atom move = 1 7.59507e-09 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68584 | 0.68584 | 0.68584 | 0.0 | 90.37 Neigh | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.06 Comm | 0.015479 | 0.015479 | 0.015479 | 0.0 | 2.04 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.12 Other | | 0.05609 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570765 -383.26291 -383.26291 2944.8995 1945.9555 1913.4593 4975.2837 -383.26291 0 570800 -383.45319 -383.45319 -210.59383 -237.96462 -177.46596 -216.35091 -383.45319 0 570900 -383.47576 -383.47576 12.400251 -24.153174 25.512424 35.841503 -383.47576 0 571000 -383.4761 -383.4761 -0.27928664 -0.47251578 0.14017446 -0.5055186 -383.4761 0 571100 -383.47611 -383.47611 0.019798671 0.025529779 0.01552376 0.018342474 -383.47611 0 571197 -383.47611 -383.47611 2.2260502e-08 2.9772786e-08 -6.3475314e-08 1.0048403e-07 -383.47611 0 Loop time of 0.415195 on 1 procs for 432 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.262909613 -383.476105882 -383.476105882 Force two-norm initial, final = 7.14089 3.37131e-10 Force max component initial, final = 6.15789 1.24228e-10 Final line search alpha, max atom move = 1 1.24228e-10 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36099 | 0.36099 | 0.36099 | 0.0 | 86.94 Neigh | 0.016015 | 0.016015 | 0.016015 | 0.0 | 3.86 Comm | 0.0085778 | 0.0085778 | 0.0085778 | 0.0 | 2.07 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.12 Other | | 0.02906 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15032 ave 15032 max 15032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15032 Ave neighs/atom = 129.586 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571197 -382.86662 -382.86662 2897.0267 2630.2859 1353.377 4707.4172 -382.86662 0 571200 -382.87925 -382.87925 1175.1638 1404.7767 1005.8142 1114.9004 -382.87925 0 571300 -383.037 -383.037 74.10264 116.30574 84.641997 21.360185 -383.037 0 571400 -383.03819 -383.03819 -4.4570803 16.495099 -16.919075 -12.947265 -383.03819 0 571500 -383.03824 -383.03824 -1.022195 0.34109743 -2.8678092 -0.53987312 -383.03824 0 571600 -383.03824 -383.03824 0.00065903499 0.012144537 -0.025198384 0.015030953 -383.03824 0 571700 -383.03824 -383.03824 -6.8920084e-05 4.5071261e-05 -0.00015875594 -9.3075573e-05 -383.03824 0 571800 -383.03824 -383.03824 -1.3793861e-07 2.4061227e-08 -1.526036e-07 -2.8527347e-07 -383.03824 0 571839 -383.03824 -383.03824 -3.4025668e-09 -7.9712748e-09 -1.3024054e-10 -2.106185e-09 -383.03824 0 Loop time of 0.592185 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.866623684 -383.038236276 -383.038236276 Force two-norm initial, final = 6.99104 1.09636e-11 Force max component initial, final = 5.85996 9.98016e-12 Final line search alpha, max atom move = 1 9.98016e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51481 | 0.51481 | 0.51481 | 0.0 | 86.93 Neigh | 0.021242 | 0.021242 | 0.021242 | 0.0 | 3.59 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 2.10 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.12 Other | | 0.04288 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571839 -382.24115 -382.24115 2772.7684 3776.731 693.99231 3847.5819 -382.24115 0 571900 -382.41293 -382.41293 -115.31363 171.42671 -130.50329 -386.86431 -382.41293 0 572000 -382.44018 -382.44018 -17.707956 -28.851248 53.120935 -77.393555 -382.44018 0 572100 -382.4404 -382.4404 1.0272365 1.1781717 1.290364 0.61317376 -382.4404 0 572200 -382.4404 -382.4404 0.075781005 -0.17828585 -0.13013684 0.5357657 -382.4404 0 572300 -382.4404 -382.4404 0.040095486 0.1076593 -0.080591923 0.093219082 -382.4404 0 572364 -382.4404 -382.4404 0.020232917 0.01285494 0.063999571 -0.016155758 -382.4404 0 Loop time of 0.491515 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.241148248 -382.44040372 -382.44040372 Force two-norm initial, final = 6.90542 9.24405e-05 Force max component initial, final = 4.81931 8.065e-05 Final line search alpha, max atom move = 1 8.065e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42404 | 0.42404 | 0.42404 | 0.0 | 86.27 Neigh | 0.021695 | 0.021695 | 0.021695 | 0.0 | 4.41 Comm | 0.010309 | 0.010309 | 0.010309 | 0.0 | 2.10 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.12 Other | | 0.0348 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572364 -381.4252 -381.4252 2670.5028 3919.9935 291.11428 3800.4006 -381.4252 0 572400 -381.66262 -381.66262 70.112866 331.56257 -260.14844 138.92447 -381.66262 0 572500 -381.70393 -381.70393 -22.354065 30.955427 -86.146549 -11.871074 -381.70393 0 572600 -381.70563 -381.70563 9.352373 15.175841 28.520354 -15.639076 -381.70563 0 572700 -381.70576 -381.70576 0.117866 0.47884625 0.55469942 -0.67994768 -381.70576 0 572800 -381.70576 -381.70576 -0.00098323306 -0.006785621 8.8068566e-05 0.0037478532 -381.70576 0 572900 -381.70576 -381.70576 -9.7501284e-08 1.4904523e-07 -3.3997083e-07 -1.0157825e-07 -381.70576 0 573000 -381.70576 -381.70576 -1.1096735e-08 -2.3473333e-08 -6.7391891e-09 -3.0776828e-09 -381.70576 0 573022 -381.70576 -381.70576 -6.3955558e-10 -5.4099099e-09 8.5290385e-10 2.6383393e-09 -381.70576 0 Loop time of 0.592538 on 1 procs for 658 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.42519815 -381.705758832 -381.705758832 Force two-norm initial, final = 7.10905 9.49272e-12 Force max component initial, final = 4.93824 6.85249e-12 Final line search alpha, max atom move = 1 6.85249e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51544 | 0.51544 | 0.51544 | 0.0 | 86.99 Neigh | 0.02084 | 0.02084 | 0.02084 | 0.0 | 3.52 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 2.09 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.11 Other | | 0.04304 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15008 ave 15008 max 15008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15008 Ave neighs/atom = 129.379 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573022 -380.62163 -380.62163 2589.9628 3448.2142 245.8611 4075.813 -380.62163 0 573100 -380.90223 -380.90223 41.442755 45.417846 76.834164 2.0762549 -380.90223 0 573200 -380.91482 -380.91482 1.989566 -25.018885 40.212847 -9.2252638 -380.91482 0 573300 -380.9153 -380.9153 -5.2960823 -2.6668868 -15.588651 2.3672908 -380.9153 0 573400 -380.9153 -380.9153 -0.064939347 -0.046446104 -0.096126239 -0.052245699 -380.9153 0 573500 -380.9153 -380.9153 -4.4110609e-05 -5.5873794e-05 -3.569859e-05 -4.0759442e-05 -380.9153 0 573600 -380.9153 -380.9153 -1.9030471e-08 -1.46312e-08 -1.4449024e-08 -2.8011188e-08 -380.9153 0 573700 -380.9153 -380.9153 -4.0510671e-09 -1.490475e-09 -6.1174137e-09 -4.5453126e-09 -380.9153 0 573773 -380.9153 -380.9153 2.6069897e-09 4.5223098e-09 1.2897508e-09 2.0089086e-09 -380.9153 0 Loop time of 0.672373 on 1 procs for 751 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.621632253 -380.915297502 -380.915297502 Force two-norm initial, final = 7.1384 6.81428e-12 Force max component initial, final = 5.16422 5.76095e-12 Final line search alpha, max atom move = 1 5.76095e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60582 | 0.60582 | 0.60582 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013318 | 0.013318 | 0.013318 | 0.0 | 1.98 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.05227 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573773 -379.97655 -379.97655 2559.2574 3053.6762 272.3439 4351.752 -379.97655 0 573800 -380.23768 -380.23768 148.59777 302.53149 337.14909 -193.88727 -380.23768 0 573900 -380.27864 -380.27864 1.1866919 -17.073996 7.4990554 13.135017 -380.27864 0 574000 -380.27897 -380.27897 2.767329 6.1596179 3.0853683 -0.94299926 -380.27897 0 574100 -380.27897 -380.27897 0.88917891 0.97700663 0.66440103 1.0261291 -380.27897 0 574200 -380.27897 -380.27897 0.017953411 0.24099949 -0.015807267 -0.17133199 -380.27897 0 574300 -380.27898 -380.27898 0.0063137807 -0.0057479974 0.0093886366 0.015300703 -380.27898 0 574400 -380.27898 -380.27898 0.010215971 0.012644691 0.0038928819 0.01411034 -380.27898 0 574500 -380.27898 -380.27898 8.0350736e-06 -1.738749e-06 0.00018942523 -0.00016358126 -380.27898 0 574600 -380.27898 -380.27898 4.5411747e-09 1.4474527e-08 6.5707881e-09 -7.4217914e-09 -380.27898 0 574652 -380.27898 -380.27898 1.9558034e-09 2.1968901e-09 9.0937828e-10 2.7611418e-09 -380.27898 0 Loop time of 0.781974 on 1 procs for 879 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.976554847 -380.278975011 -380.278975011 Force two-norm initial, final = 7.23485 5.80483e-12 Force max component initial, final = 5.54496 3.52249e-12 Final line search alpha, max atom move = 1 3.52249e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7043 | 0.7043 | 0.7043 | 0.0 | 90.07 Neigh | 0.0028968 | 0.0028968 | 0.0028968 | 0.0 | 0.37 Comm | 0.015775 | 0.015775 | 0.015775 | 0.0 | 2.02 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.12 Other | | 0.05793 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574652 -379.69495 -379.69495 1542.0073 1420.4723 -105.29871 3310.8484 -379.69495 0 574700 -379.88066 -379.88066 -421.84751 -513.82434 -457.54205 -294.17614 -379.88066 0 574800 -379.88896 -379.88896 4.4177388 -26.100455 31.232699 8.120972 -379.88896 0 574900 -379.88913 -379.88913 -0.1593037 0.70825651 -1.3791059 0.19293834 -379.88913 0 575000 -379.88913 -379.88913 -0.016221892 -0.0061401254 -0.081519504 0.038993955 -379.88913 0 575007 -379.88913 -379.88913 0.014677119 0.021966804 0.013109516 0.0089550372 -379.88913 0 Loop time of 0.316566 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.69495416 -379.889127538 -379.889127538 Force two-norm initial, final = 5.11424 6.30099e-05 Force max component initial, final = 4.24643 2.82781e-05 Final line search alpha, max atom move = 1 2.82781e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28561 | 0.28561 | 0.28561 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063205 | 0.0063205 | 0.0063205 | 0.0 | 2.00 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.12 Other | | 0.02419 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575007 -379.50313 -379.50313 646.66435 78.763047 -303.58169 2164.8117 -379.50313 0 575100 -379.68759 -379.68759 -89.915617 -6.8734961 -108.88528 -153.98808 -379.68759 0 575200 -379.69375 -379.69375 -15.589161 -16.155926 -20.13895 -10.472608 -379.69375 0 575300 -379.69377 -379.69377 -0.031808677 -0.070774315 0.02231932 -0.046971035 -379.69377 0 575400 -379.69377 -379.69377 0.00040092685 0.00039777349 0.00043882314 0.00036618392 -379.69377 0 575424 -379.69377 -379.69377 7.0134113e-08 8.9019673e-08 1.6498639e-08 1.0488403e-07 -379.69377 0 Loop time of 0.385381 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.503132698 -379.693774857 -379.693774857 Force two-norm initial, final = 3.47088 6.38715e-09 Force max component initial, final = 2.78671 1.48318e-09 Final line search alpha, max atom move = 1 1.48318e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34422 | 0.34422 | 0.34422 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076025 | 0.0076025 | 0.0076025 | 0.0 | 1.97 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.11 Other | | 0.03304 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575424 -379.56369 -379.56369 -260.1482 -681.49841 -642.71629 543.77011 -379.56369 0 575500 -379.73158 -379.73158 -29.809352 87.153206 -230.67834 54.097078 -379.73158 0 575600 -379.7364 -379.7364 -18.756414 -71.249056 8.2665661 6.713246 -379.7364 0 575700 -379.73645 -379.73645 -0.57564177 -0.29167396 -0.80058267 -0.63466869 -379.73645 0 575763 -379.73645 -379.73645 0.046128532 0.020059499 0.10506113 0.013264966 -379.73645 0 Loop time of 0.295984 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.563690988 -379.736447723 -379.736447723 Force two-norm initial, final = 2.27025 0.000140985 Force max component initial, final = 0.879939 0.00013578 Final line search alpha, max atom move = 1 0.00013578 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26755 | 0.26755 | 0.26755 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059254 | 0.0059254 | 0.0059254 | 0.0 | 2.00 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.13 Other | | 0.02209 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575763 -379.79088 -379.79088 -1010.7908 -1474.6402 -1055.5825 -502.14961 -379.79088 0 575800 -379.94358 -379.94358 -10.004583 -120.70704 26.126908 64.566381 -379.94358 0 575900 -379.94465 -379.94465 2.5464006 2.9196425 5.2981818 -0.57862239 -379.94465 0 576000 -379.94466 -379.94466 -0.042496827 -0.80492538 -0.1090953 0.7865302 -379.94466 0 576100 -379.94466 -379.94466 0.41538624 0.51702135 0.46412036 0.265017 -379.94466 0 576200 -379.94466 -379.94466 0.089674477 -0.31732091 0.27792115 0.30842319 -379.94466 0 576300 -379.94466 -379.94466 0.040245568 0.07321879 -0.036928412 0.084446327 -379.94466 0 576400 -379.94466 -379.94466 0.004763454 0.0049202956 0.0053401505 0.0040299159 -379.94466 0 576436 -379.94466 -379.94466 0.003707088 0.0064115361 0.0012042863 0.0035054414 -379.94466 0 Loop time of 0.60323 on 1 procs for 673 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.790878734 -379.94465825 -379.94465825 Force two-norm initial, final = 2.88374 1.52757e-05 Force max component initial, final = 1.90649 8.28146e-06 Final line search alpha, max atom move = 1 8.28146e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54615 | 0.54615 | 0.54615 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 1.97 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.11 Other | | 0.0444 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576436 -380.1347 -380.1347 -1516.5966 -1800.9974 -1470.5955 -1278.197 -380.1347 0 576500 -380.29873 -380.29873 12.700358 9.312695 6.1816679 22.606712 -380.29873 0 576600 -380.30247 -380.30247 16.049815 26.800637 22.372137 -1.0233288 -380.30247 0 576700 -380.30249 -380.30249 1.6737642 1.777412 2.4124619 0.83141869 -380.30249 0 576800 -380.30249 -380.30249 0.28226034 0.30254145 0.21879271 0.32544686 -380.30249 0 576900 -380.30249 -380.30249 -0.26413763 -0.11661614 -0.34726729 -0.32852946 -380.30249 0 577000 -380.30249 -380.30249 -0.076297687 -0.10843621 -0.020780766 -0.099676083 -380.30249 0 577100 -380.30249 -380.30249 -0.026107847 -0.08192059 -0.015227677 0.018824727 -380.30249 0 577200 -380.30249 -380.30249 6.1542792e-05 0.0018939076 -0.002517857 0.00080857779 -380.30249 0 577300 -380.30249 -380.30249 -5.5996834e-07 3.9462046e-06 7.5852703e-07 -6.3846367e-06 -380.30249 0 577394 -380.30249 -380.30249 -3.3207488e-08 -4.3885752e-08 -1.4463038e-08 -4.1273672e-08 -380.30249 0 Loop time of 0.844383 on 1 procs for 958 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.134702142 -380.30249365 -380.30249365 Force two-norm initial, final = 3.66619 8.64022e-11 Force max component initial, final = 2.32383 5.64185e-11 Final line search alpha, max atom move = 1 5.64185e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76349 | 0.76349 | 0.76349 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 2.03 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.12 Other | | 0.06255 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577394 -380.56722 -380.56722 -1665.4502 -2031.2312 -1658.4301 -1306.6894 -380.56722 0 577400 -380.67737 -380.67737 324.10346 348.33652 331.86362 292.11023 -380.67737 0 577500 -380.75744 -380.75744 30.824735 130.4146 -74.843166 36.902767 -380.75744 0 577600 -380.76066 -380.76066 -18.951827 -11.259122 -21.440084 -24.156274 -380.76066 0 577700 -380.76067 -380.76067 -0.080520216 -0.65628421 0.38212833 0.032595228 -380.76067 0 577800 -380.76067 -380.76067 0.037763026 -0.054772011 -0.13361128 0.30167237 -380.76067 0 577832 -380.76067 -380.76067 0.018987023 -0.0030133957 0.029185371 0.030789095 -380.76067 0 Loop time of 0.389692 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.567223382 -380.760674196 -380.760674196 Force two-norm initial, final = 3.94115 6.76829e-05 Force max component initial, final = 2.61012 3.95474e-05 Final line search alpha, max atom move = 1 3.95474e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35174 | 0.35174 | 0.35174 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007699 | 0.007699 | 0.007699 | 0.0 | 1.98 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.12 Other | | 0.02969 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577832 -381.03842 -381.03842 -2047.2162 -2580.5052 -1872.602 -1688.5414 -381.03842 0 577900 -381.27315 -381.27315 213.29506 227.91806 617.05012 -205.083 -381.27315 0 578000 -381.32582 -381.32582 -9.8656225 52.416962 -46.388068 -35.625762 -381.32582 0 578100 -381.32641 -381.32641 -6.0026346 -22.137547 2.3331758 1.796468 -381.32641 0 578200 -381.32642 -381.32642 -0.017224107 -0.027327802 -0.065910091 0.041565573 -381.32642 0 578300 -381.32642 -381.32642 1.1047809e-08 1.2580191e-06 1.0768142e-06 -2.3016898e-06 -381.32642 0 578361 -381.32642 -381.32642 6.7058886e-10 -1.2604817e-10 -5.9394346e-10 2.7317582e-09 -381.32642 0 Loop time of 0.488347 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.038423919 -381.326416943 -381.326416943 Force two-norm initial, final = 4.7016 4.80444e-12 Force max component initial, final = 3.29958 3.49225e-12 Final line search alpha, max atom move = 1 3.49225e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41992 | 0.41992 | 0.41992 | 0.0 | 85.99 Neigh | 0.022801 | 0.022801 | 0.022801 | 0.0 | 4.67 Comm | 0.010257 | 0.010257 | 0.010257 | 0.0 | 2.10 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.12 Other | | 0.03472 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578361 -381.61903 -381.61903 -2334.4748 -3509.6799 -1919.7308 -1574.0138 -381.61903 0 578400 -383.57503 -383.57503 -1993.7914 -1249.2351 -1247.8437 -3484.2953 -383.57503 0 578500 -384.65026 -384.65026 -47.766727 -59.279201 -79.234595 -4.7863859 -384.65026 0 578600 -384.67146 -384.67146 -11.801663 -6.4046876 -5.0361541 -23.964146 -384.67146 0 578700 -384.67155 -384.67155 0.027411563 0.030608059 0.031748403 0.019878227 -384.67155 0 578800 -384.67155 -384.67155 1.1620003e-06 -3.3866336e-06 2.7943238e-06 4.0783109e-06 -384.67155 0 578900 -384.67155 -384.67155 -4.5005495e-10 -2.70839e-10 -1.9852209e-09 9.0589503e-10 -384.67155 0 578903 -384.67155 -384.67155 6.4062545e-09 8.9466452e-09 8.6130022e-09 1.6591162e-09 -384.67155 0 Loop time of 0.512904 on 1 procs for 542 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.619031426 -384.671547316 -384.671547316 Force two-norm initial, final = 5.49536 1.55997e-11 Force max component initial, final = 4.45302 1.10981e-11 Final line search alpha, max atom move = 1 1.10981e-11 Iterations, force evaluations = 542 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44586 | 0.44586 | 0.44586 | 0.0 | 86.93 Neigh | 0.019232 | 0.019232 | 0.019232 | 0.0 | 3.75 Comm | 0.010558 | 0.010558 | 0.010558 | 0.0 | 2.06 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.03654 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578903 -384.74755 -384.74755 -936.10309 -1300.1738 -863.61901 -644.5165 -384.74755 0 579000 -384.81145 -384.81145 8.3321654 -1.2776633 5.8075709 20.466589 -384.81145 0 579100 -384.81159 -384.81159 -0.020923969 0.064380184 -0.057314293 -0.069837798 -384.81159 0 579200 -384.81159 -384.81159 0.10477994 -0.22369481 0.1899755 0.34805912 -384.81159 0 579300 -384.8116 -384.8116 -0.0085035039 -0.016412604 -0.0097388408 0.0006409332 -384.8116 0 579400 -384.8116 -384.8116 -1.7283495e-05 4.7781211e-05 -1.770998e-05 -8.1921717e-05 -384.8116 0 579500 -384.8116 -384.8116 -3.1509945e-09 -8.8014515e-08 9.1182323e-08 -1.2620791e-08 -384.8116 0 579553 -384.8116 -384.8116 3.3750083e-09 4.0806307e-09 3.8877479e-09 2.1566463e-09 -384.8116 0 Loop time of 0.605491 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.747553286 -384.811595019 -384.811595019 Force two-norm initial, final = 2.19426 7.69526e-12 Force max component initial, final = 1.6073 5.04478e-12 Final line search alpha, max atom move = 1 5.04478e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55062 | 0.55062 | 0.55062 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011324 | 0.011324 | 0.011324 | 0.0 | 1.87 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.11 Other | | 0.04274 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579553 -384.84198 -384.84198 -995.65716 -1263.4374 -553.8446 -1169.6895 -384.84198 0 579600 -384.89431 -384.89431 -422.7972 -233.29715 -739.31548 -295.77897 -384.89431 0 579700 -384.89928 -384.89928 4.4621194 1.3194771 -0.45926568 12.526147 -384.89928 0 579800 -384.89929 -384.89929 -0.21672317 0.19031157 0.095556035 -0.93603712 -384.89929 0 579900 -384.89929 -384.89929 -0.082695345 -0.1520479 -0.18887373 0.092835602 -384.89929 0 580000 -384.89929 -384.89929 -1.2863205e-07 4.3792239e-08 -1.2072365e-06 7.7754812e-07 -384.89929 0 580100 -384.89929 -384.89929 -5.5943978e-09 -2.0275233e-09 5.9332675e-10 -1.5348997e-08 -384.89929 0 580103 -384.89929 -384.89929 2.55228e-09 2.9837969e-09 -1.9222823e-09 6.5953256e-09 -384.89929 0 Loop time of 0.500617 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.841980971 -384.899289341 -384.899289341 Force two-norm initial, final = 2.31688 1.00744e-11 Force max component initial, final = 1.56013 8.13429e-12 Final line search alpha, max atom move = 1 8.13429e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45324 | 0.45324 | 0.45324 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097713 | 0.0097713 | 0.0097713 | 0.0 | 1.95 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.03691 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580103 -384.96382 -384.96382 -431.33252 -453.80284 -51.499976 -788.69473 -384.96382 0 580200 -385.01474 -385.01474 -0.85513329 6.5404091 7.9961197 -17.101929 -385.01474 0 580300 -385.01476 -385.01476 0.17616766 0.34090037 -0.01654496 0.20414757 -385.01476 0 580400 -385.01476 -385.01476 0.00045773217 0.011455996 0.0062750353 -0.016357835 -385.01476 0 580402 -385.01476 -385.01476 -0.031421273 -0.012459386 -0.072085293 -0.0097191405 -385.01476 0 Loop time of 0.260061 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.963818495 -385.014758103 -385.014758103 Force two-norm initial, final = 1.28388 9.24862e-05 Force max component initial, final = 0.972529 8.88776e-05 Final line search alpha, max atom move = 1 8.88776e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23579 | 0.23579 | 0.23579 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050526 | 0.0050526 | 0.0050526 | 0.0 | 1.94 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.13 Other | | 0.01882 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580402 -385.12987 -385.12987 89.562864 422.62758 223.49129 -377.43028 -385.12987 0 580500 -385.17289 -385.17289 -36.794622 -58.686354 21.397512 -73.095025 -385.17289 0 580600 -385.17314 -385.17314 -0.86275924 -3.3349599 -1.2212667 1.9679489 -385.17314 0 580700 -385.17315 -385.17315 0.0062580171 -0.032364466 0.016672809 0.034465708 -385.17315 0 580736 -385.17315 -385.17315 0.0004210081 0.0014712122 -0.0035858292 0.0033776413 -385.17315 0 Loop time of 0.295846 on 1 procs for 334 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.129866506 -385.173145529 -385.173145529 Force two-norm initial, final = 0.952658 6.35622e-06 Force max component initial, final = 0.521066 4.42123e-06 Final line search alpha, max atom move = 1 4.42123e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2677 | 0.2677 | 0.2677 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058296 | 0.0058296 | 0.0058296 | 0.0 | 1.97 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.11 Other | | 0.02193 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580736 -385.3058 -385.3058 -504.46312 -199.47413 52.454983 -1366.3702 -385.3058 0 580800 -385.34939 -385.34939 -66.586644 79.85642 -132.39664 -147.21971 -385.34939 0 580900 -385.34993 -385.34993 17.919098 28.473503 16.070548 9.2132434 -385.34993 0 581000 -385.34994 -385.34994 -0.0070091176 -0.38306791 -0.12137553 0.48341609 -385.34994 0 581100 -385.34994 -385.34994 -0.089505419 0.82629633 -0.60622033 -0.48859226 -385.34994 0 581200 -385.34994 -385.34994 0.010491328 -0.038239142 0.065394484 0.0043186425 -385.34994 0 581222 -385.34994 -385.34994 -0.0004813994 0.00028112535 -0.0036778426 0.001952519 -385.34994 0 Loop time of 0.44487 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.305798789 -385.349937374 -385.349937374 Force two-norm initial, final = 1.79455 9.8684e-06 Force max component initial, final = 1.68474 4.52691e-06 Final line search alpha, max atom move = 1 4.52691e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40186 | 0.40186 | 0.40186 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085123 | 0.0085123 | 0.0085123 | 0.0 | 1.91 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.13 Other | | 0.03385 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581222 -385.34845 -385.34845 483.2152 2640.0448 -39.94571 -1150.4535 -385.34845 0 581300 -385.38156 -385.38156 32.592046 147.82499 -100.64281 50.593963 -385.38156 0 581400 -385.38198 -385.38198 -0.027213192 0.0099879851 0.11544804 -0.2070756 -385.38198 0 581500 -385.38198 -385.38198 -0.0022210495 -0.0019508967 0.0016068397 -0.0063190915 -385.38198 0 581555 -385.38198 -385.38198 0.002208226 -0.0024359741 0.0087078924 0.00035275984 -385.38198 0 Loop time of 0.303969 on 1 procs for 333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.348454143 -385.381979851 -385.381979851 Force two-norm initial, final = 3.56832 1.52337e-05 Force max component initial, final = 3.25116 1.07176e-05 Final line search alpha, max atom move = 1 1.07176e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27569 | 0.27569 | 0.27569 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057638 | 0.0057638 | 0.0057638 | 0.0 | 1.90 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.13 Other | | 0.02208 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581555 -384.85419 -384.85419 1518.9117 5657.8863 -244.17942 -856.9718 -384.85419 0 581600 -385.14546 -385.14546 -113.24262 -8.7146717 68.107167 -399.12035 -385.14546 0 581700 -385.37474 -385.37474 376.2216 401.94699 -323.70223 1050.4201 -385.37474 0 581800 -385.39284 -385.39284 12.932762 25.909929 -38.953014 51.841371 -385.39284 0 581900 -385.39305 -385.39305 2.6268894 3.0873508 -16.994655 21.787973 -385.39305 0 582000 -385.39306 -385.39306 -0.1951161 -0.45025958 -0.14296704 0.0078783074 -385.39306 0 582100 -385.39306 -385.39306 -0.39685374 -0.0027995641 -0.63111011 -0.55665154 -385.39306 0 582200 -385.39306 -385.39306 -0.094258025 -0.17579274 -0.0027006651 -0.10428067 -385.39306 0 582300 -385.39306 -385.39306 1.5386783e-05 7.9705033e-06 8.8247692e-05 -5.0057848e-05 -385.39306 0 582394 -385.39306 -385.39306 3.3838725e-09 1.658517e-08 -1.446369e-07 1.3820334e-07 -385.39306 0 Loop time of 0.776145 on 1 procs for 839 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.854193712 -385.393062722 -385.393062722 Force two-norm initial, final = 7.05689 2.59053e-10 Force max component initial, final = 6.96219 1.76226e-10 Final line search alpha, max atom move = 1 1.76226e-10 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7032 | 0.7032 | 0.7032 | 0.0 | 90.60 Neigh | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.06 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 1.85 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.11 Other | | 0.05707 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15408 ave 15408 max 15408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15408 Ave neighs/atom = 132.828 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582394 -383.84311 -383.84311 2842.4089 10046.27 -935.30982 -583.73395 -383.84311 0 582400 -384.09622 -384.09622 -1897.2747 -1398.6865 -2658.8291 -1634.3085 -384.09622 0 582500 -384.31667 -384.31667 -41.544973 -208.08806 79.009633 4.4435126 -384.31667 0 582600 -384.31938 -384.31938 2.1772475 0.039077102 5.0834382 1.4092272 -384.31938 0 582700 -384.31938 -384.31938 0.94683228 0.89946197 1.8436969 0.097337916 -384.31938 0 582800 -384.31938 -384.31938 0.29871139 0.83592551 -0.08570552 0.14591418 -384.31938 0 582900 -384.31938 -384.31938 0.21718219 0.026925519 0.4043455 0.22027555 -384.31938 0 583000 -384.31938 -384.31938 0.018730557 0.0026769875 0.059302986 -0.0057883038 -384.31938 0 583100 -384.31938 -384.31938 -0.094542642 -0.14868662 0.0092224203 -0.14416373 -384.31938 0 583200 -384.31938 -384.31938 -1.8999407e-06 -3.0449334e-06 -7.7244767e-07 -1.8824409e-06 -384.31938 0 583300 -384.31938 -384.31938 6.7465213e-09 1.1255717e-08 3.7634821e-09 5.220365e-09 -384.31938 0 583326 -384.31938 -384.31938 -2.2982682e-09 1.6087312e-09 2.51299e-10 -8.7548349e-09 -384.31938 0 Loop time of 0.883094 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.84311287 -384.319383881 -384.319383881 Force two-norm initial, final = 12.3474 1.17235e-11 Force max component initial, final = 12.2227 1.0649e-11 Final line search alpha, max atom move = 1 1.0649e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78189 | 0.78189 | 0.78189 | 0.0 | 88.54 Neigh | 0.010848 | 0.010848 | 0.010848 | 0.0 | 1.23 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 1.95 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.12 Other | | 0.07188 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15272 ave 15272 max 15272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15272 Ave neighs/atom = 131.655 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583326 -382.10026 -382.10026 4240.1924 9636.8563 -742.57416 3826.2951 -382.10026 0 583400 -383.026 -383.026 -258.75859 169.23463 -245.47692 -700.03349 -383.026 0 583500 -383.0348 -383.0348 -8.0378923 16.39193 -10.799519 -29.706088 -383.0348 0 583600 -383.03491 -383.03491 -1.4271444 -2.4111192 0.77269878 -2.6430128 -383.03491 0 583700 -383.03491 -383.03491 0.0064883843 -0.39558233 -0.4718031 0.88685059 -383.03491 0 583800 -383.03491 -383.03491 -0.0010194877 -0.00065591303 -0.0012190601 -0.0011834899 -383.03491 0 583825 -383.03491 -383.03491 2.2201116e-05 -1.7897925e-05 -3.7153928e-05 0.0001216552 -383.03491 0 Loop time of 0.476394 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.100263595 -383.034911131 -383.034911131 Force two-norm initial, final = 13.1217 1.81947e-07 Force max component initial, final = 11.7856 1.48276e-07 Final line search alpha, max atom move = 1 1.48276e-07 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42842 | 0.42842 | 0.42842 | 0.0 | 89.93 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.78 Comm | 0.0091455 | 0.0091455 | 0.0091455 | 0.0 | 1.92 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.12 Other | | 0.03446 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583825 -381.25333 -381.25333 3776.5021 5772.6118 -892.14213 6449.0365 -381.25333 0 583900 -382.05134 -382.05134 -277.79884 -387.51487 -297.50958 -148.37207 -382.05134 0 584000 -382.06242 -382.06242 45.372469 93.293909 31.094843 11.728657 -382.06242 0 584100 -382.06277 -382.06277 0.56795394 -4.8733947 0.94534542 5.6319111 -382.06277 0 584200 -382.0628 -382.0628 -2.9941692 -2.992346 -1.9196163 -4.0705452 -382.0628 0 584300 -382.06281 -382.06281 0.31915709 0.78399005 -0.065265248 0.23874646 -382.06281 0 584400 -382.06281 -382.06281 -0.59515442 0.076659396 -0.17607225 -1.6860504 -382.06281 0 584500 -382.06281 -382.06281 -0.11191809 0.08555847 0.054237743 -0.47555049 -382.06281 0 584600 -382.06281 -382.06281 0.0042666963 0.0036973199 0.0096031672 -0.0005003982 -382.06281 0 584628 -382.06281 -382.06281 -0.00093046811 -0.0033303334 0.0096418739 -0.0091029448 -382.06281 0 Loop time of 0.72973 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.253327473 -382.062806473 -382.062806473 Force two-norm initial, final = 11.3947 1.75024e-05 Force max component initial, final = 7.95774 1.20362e-05 Final line search alpha, max atom move = 1 1.20362e-05 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6515 | 0.6515 | 0.6515 | 0.0 | 89.28 Neigh | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.05 Comm | 0.013952 | 0.013952 | 0.013952 | 0.0 | 1.91 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.12 Other | | 0.0628 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584628 -381.11779 -381.11779 3072.553 3194.7045 -268.66504 6291.6195 -381.11779 0 584700 -381.59218 -381.59218 80.149227 165.8125 38.648364 35.986816 -381.59218 0 584800 -381.60306 -381.60306 -44.192736 -85.454246 -110.31884 63.194879 -381.60306 0 584900 -381.60333 -381.60333 1.7871353 5.1517517 -0.48684173 0.69649597 -381.60333 0 585000 -381.60333 -381.60333 0.08220704 0.17070453 -0.26856427 0.34448087 -381.60333 0 585059 -381.60333 -381.60333 -0.0011717088 0.005464185 -0.0040478167 -0.0049314948 -381.60333 0 Loop time of 0.410052 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.117793432 -381.603331156 -381.603331156 Force two-norm initial, final = 9.24613 1.11645e-05 Force max component initial, final = 7.85889 6.9034e-06 Final line search alpha, max atom move = 1 6.9034e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35251 | 0.35251 | 0.35251 | 0.0 | 85.97 Neigh | 0.018848 | 0.018848 | 0.018848 | 0.0 | 4.60 Comm | 0.0089986 | 0.0089986 | 0.0089986 | 0.0 | 2.19 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.11 Other | | 0.02916 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585059 -381.17389 -381.17389 1966.4759 1591.5477 -199.94068 4507.8207 -381.17389 0 585100 -381.41556 -381.41556 49.090284 -85.866564 -113.73153 346.86894 -381.41556 0 585200 -381.44029 -381.44029 -28.152947 -24.210067 -29.780311 -30.468462 -381.44029 0 585300 -381.44135 -381.44135 1.2528591 1.3369454 1.2078244 1.2138076 -381.44135 0 585400 -381.44135 -381.44135 0.0012919313 0.0041598967 0.0041397272 -0.0044238299 -381.44135 0 585451 -381.44135 -381.44135 1.0674267e-05 6.0356552e-05 -7.1835352e-05 4.3501602e-05 -381.44135 0 Loop time of 0.369472 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.173890512 -381.44135276 -381.44135276 Force two-norm initial, final = 6.31402 3.49841e-07 Force max component initial, final = 5.68951 1.08073e-07 Final line search alpha, max atom move = 1 1.08073e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31513 | 0.31513 | 0.31513 | 0.0 | 85.29 Neigh | 0.018868 | 0.018868 | 0.018868 | 0.0 | 5.11 Comm | 0.0083394 | 0.0083394 | 0.0083394 | 0.0 | 2.26 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.11 Other | | 0.02665 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585451 -381.19618 -381.19618 1120.0577 454.26056 102.64604 2803.2664 -381.19618 0 585500 -381.28342 -381.28342 -233.35666 12.523733 -545.73172 -166.862 -381.28342 0 585600 -381.28745 -381.28745 -22.921647 -47.411628 -30.305574 8.9522614 -381.28745 0 585700 -381.28753 -381.28753 1.688898 0.41805263 2.0093053 2.639336 -381.28753 0 585800 -381.28753 -381.28753 0.0076847762 -0.049909335 0.023826756 0.049136908 -381.28753 0 585900 -381.28753 -381.28753 3.3869227e-06 6.5485449e-06 -1.9136115e-05 2.2748338e-05 -381.28753 0 585983 -381.28753 -381.28753 -3.0409128e-09 -3.6102452e-09 -3.699371e-09 -1.8131222e-09 -381.28753 0 Loop time of 0.480874 on 1 procs for 532 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.196178096 -381.287527996 -381.287527996 Force two-norm initial, final = 3.82136 9.31099e-12 Force max component initial, final = 3.56632 4.72293e-12 Final line search alpha, max atom move = 1 4.72293e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43348 | 0.43348 | 0.43348 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097032 | 0.0097032 | 0.0097032 | 0.0 | 2.02 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.12 Other | | 0.03698 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585983 -381.13194 -381.13194 941.43642 384.35333 187.86676 2252.0892 -381.13194 0 586000 -381.17361 -381.17361 45.170976 19.99789 46.615449 68.899589 -381.17361 0 586100 -381.17916 -381.17916 -1.675009 -4.093673 -9.0884656 8.1571115 -381.17916 0 586200 -381.17921 -381.17921 -0.19681661 -0.5404179 -0.50097668 0.45094477 -381.17921 0 586300 -381.17921 -381.17921 -0.00066945631 -0.0005244232 0.0016530246 -0.0031369703 -381.17921 0 586400 -381.17921 -381.17921 2.0749148e-08 2.8992835e-08 2.1724865e-08 1.1529743e-08 -381.17921 0 586477 -381.17921 -381.17921 5.1509973e-09 3.978879e-09 4.884697e-09 6.5894158e-09 -381.17921 0 Loop time of 0.439148 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.131936321 -381.179207954 -381.179207954 Force two-norm initial, final = 3.07695 1.18983e-11 Force max component initial, final = 2.87552 8.41673e-12 Final line search alpha, max atom move = 1 8.41673e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39622 | 0.39622 | 0.39622 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088692 | 0.0088692 | 0.0088692 | 0.0 | 2.02 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.04 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.12 Other | | 0.03337 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586477 -381.12855 -381.12855 174.43988 42.816981 21.366374 459.13629 -381.12855 0 586500 -381.1301 -381.1301 -1.8432165 -11.904034 -8.8347753 15.20916 -381.1301 0 586600 -381.13036 -381.13036 -0.033569477 0.087586285 -0.15169869 -0.036596029 -381.13036 0 586684 -381.13036 -381.13036 -1.5941206e-05 0.00021136819 0.0049631409 -0.0052223327 -381.13036 0 Loop time of 0.186978 on 1 procs for 207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.128550834 -381.130363432 -381.130363432 Force two-norm initial, final = 0.60997 9.24293e-06 Force max component initial, final = 0.587642 6.68398e-06 Final line search alpha, max atom move = 1 6.68398e-06 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16851 | 0.16851 | 0.16851 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038888 | 0.0038888 | 0.0038888 | 0.0 | 2.08 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.12 Other | | 0.01431 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586684 -381.02722 -381.02722 615.88074 233.64577 172.34733 1441.6491 -381.02722 0 586700 -381.04643 -381.04643 -138.49794 -279.26824 -51.020437 -85.205148 -381.04643 0 586800 -381.04856 -381.04856 0.43171085 3.9224038 -4.403923 1.7766517 -381.04856 0 586900 -381.04858 -381.04858 0.14173327 0.15694818 0.06027716 0.20797446 -381.04858 0 587000 -381.04858 -381.04858 0.055449685 0.044920982 0.078797876 0.042630197 -381.04858 0 587100 -381.04858 -381.04858 -2.1993605e-05 0.00033126125 0.0019784557 -0.0023756978 -381.04858 0 587200 -381.04858 -381.04858 -1.2129269e-07 -1.2893774e-07 -1.5784575e-07 -7.7094579e-08 -381.04858 0 587231 -381.04858 -381.04858 3.2904718e-09 -3.4400729e-08 1.3492236e-08 3.0779909e-08 -381.04858 0 Loop time of 0.498137 on 1 procs for 547 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.027222726 -381.048580692 -381.048580692 Force two-norm initial, final = 1.99026 6.22142e-11 Force max component initial, final = 1.84618 4.41161e-11 Final line search alpha, max atom move = 1 4.41161e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4392 | 0.4392 | 0.4392 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020494 | 0.020494 | 0.020494 | 0.0 | 4.11 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.13 Other | | 0.03767 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587231 -380.97208 -380.97208 453.35538 357.36048 68.394198 934.31145 -380.97208 0 587300 -380.98093 -380.98093 -2.2798337 1.9699853 5.4667246 -14.276211 -380.98093 0 587400 -380.98095 -380.98095 -0.15895388 -1.1737696 0.15802344 0.53888454 -380.98095 0 587500 -380.98095 -380.98095 -0.018336463 -0.0010156307 -0.045689663 -0.0083040956 -380.98095 0 587600 -380.98095 -380.98095 2.2613965e-06 -1.2728974e-05 0.0002468237 -0.00022731054 -380.98095 0 587700 -380.98095 -380.98095 -1.4183763e-08 -3.7781544e-08 -7.495707e-09 2.7259612e-09 -380.98095 0 587701 -380.98095 -380.98095 2.0740453e-09 4.0192948e-09 5.3331096e-09 -3.1302685e-09 -380.98095 0 Loop time of 0.424834 on 1 procs for 470 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.972076392 -380.980948559 -380.980948559 Force two-norm initial, final = 1.34749 2.08605e-11 Force max component initial, final = 1.19841 6.84811e-12 Final line search alpha, max atom move = 1 6.84811e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38405 | 0.38405 | 0.38405 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083852 | 0.0083852 | 0.0083852 | 0.0 | 1.97 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.12 Other | | 0.03183 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587701 -380.91009 -380.91009 343.53247 281.28532 192.90748 556.40461 -380.91009 0 587800 -380.91379 -380.91379 -17.321568 -9.0525047 -71.022683 28.110483 -380.91379 0 587900 -380.91381 -380.91381 -3.0524185 -4.7872869 -0.258042 -4.1119265 -380.91381 0 588000 -380.91381 -380.91381 -0.042049595 -0.075770241 0.0017907017 -0.052169244 -380.91381 0 588100 -380.91381 -380.91381 -1.959832e-06 -2.0909005e-06 -2.1670443e-06 -1.621551e-06 -380.91381 0 588200 -380.91381 -380.91381 -1.3235839e-08 -1.220053e-08 -7.7999721e-09 -1.9707016e-08 -380.91381 0 588241 -380.91381 -380.91381 6.296336e-10 6.4342114e-10 -1.4370005e-10 1.3891797e-09 -380.91381 0 Loop time of 0.485781 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.910089194 -380.913811619 -380.913811619 Force two-norm initial, final = 0.855845 2.65304e-12 Force max component initial, final = 0.714437 1.78395e-12 Final line search alpha, max atom move = 1 1.78395e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43929 | 0.43929 | 0.43929 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009728 | 0.009728 | 0.009728 | 0.0 | 2.00 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.11 Other | | 0.03611 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588241 -380.85406 -380.85406 452.84012 593.70668 316.60904 448.20464 -380.85406 0 588300 -380.85695 -380.85695 -13.089598 36.158764 -8.1586893 -67.268869 -380.85695 0 588400 -380.8572 -380.8572 1.9302846 3.1980243 -1.7105188 4.3033484 -380.8572 0 588500 -380.8572 -380.8572 -0.10673902 0.37730112 -0.2605625 -0.43695567 -380.8572 0 588600 -380.8572 -380.8572 0.00094284526 0.00028591115 0.0010554658 0.0014871588 -380.8572 0 588700 -380.8572 -380.8572 1.1308971e-06 7.6009678e-07 1.2730265e-06 1.359568e-06 -380.8572 0 588797 -380.8572 -380.8572 -2.0438288e-10 -3.1999747e-10 7.3115149e-11 -3.6626632e-10 -380.8572 0 Loop time of 0.488458 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.854061974 -380.85720231 -380.85720231 Force two-norm initial, final = 1.04378 2.99064e-12 Force max component initial, final = 0.762927 9.86639e-13 Final line search alpha, max atom move = 1 9.86639e-13 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43765 | 0.43765 | 0.43765 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 2.64 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.12 Other | | 0.03721 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588797 -380.83591 -380.83591 292.84267 524.3878 325.0543 29.085917 -380.83591 0 588800 -380.83631 -380.83631 325.73835 296.49546 404.48255 276.23704 -380.83631 0 588900 -380.83944 -380.83944 -1.3678351 -0.36660373 -3.0693011 -0.66760056 -380.83944 0 589000 -380.83944 -380.83944 -0.070386948 0.053736351 0.1850219 -0.44991909 -380.83944 0 589100 -380.83944 -380.83944 -0.11144757 -0.041032948 -0.082282027 -0.21102774 -380.83944 0 589200 -380.83944 -380.83944 -0.11795259 -0.11949581 -0.081565828 -0.15279613 -380.83944 0 589300 -380.83944 -380.83944 -0.01301729 -0.011526051 -0.012233885 -0.015291936 -380.83944 0 589400 -380.83944 -380.83944 -0.001996765 -0.0030147557 -0.0034887845 0.00051324502 -380.83944 0 589500 -380.83944 -380.83944 -0.00045351738 -0.0033884518 0.006682553 -0.0046546533 -380.83944 0 589600 -380.83944 -380.83944 -1.5075399e-08 2.62518e-08 -1.2531947e-07 5.3841474e-08 -380.83944 0 589683 -380.83944 -380.83944 -2.6864473e-09 -3.1037194e-09 -2.506686e-09 -2.4489364e-09 -380.83944 0 Loop time of 0.793997 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.835911747 -380.839439413 -380.839439413 Force two-norm initial, final = 0.82902 7.01987e-12 Force max component initial, final = 0.674433 3.99177e-12 Final line search alpha, max atom move = 1 3.99177e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71569 | 0.71569 | 0.71569 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016065 | 0.016065 | 0.016065 | 0.0 | 2.02 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.12 Other | | 0.0611 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589683 -380.82579 -380.82579 -143.83777 83.869428 194.84897 -710.23171 -380.82579 0 589700 -380.83991 -380.83991 -123.42047 -426.99774 -13.304787 70.041102 -380.83991 0 589800 -380.87766 -380.87766 -81.882709 12.521912 -193.04444 -65.125598 -380.87766 0 589900 -380.87966 -380.87966 -29.41422 -25.64001 -17.375697 -45.226953 -380.87966 0 590000 -380.87979 -380.87979 -0.68026433 0.90448361 -3.9544306 1.009154 -380.87979 0 590100 -380.87979 -380.87979 0.0047552442 -0.03321318 -0.24589305 0.29337197 -380.87979 0 590200 -380.87979 -380.87979 0.0021567612 0.0016255316 0.0012829028 0.0035618494 -380.87979 0 590300 -380.87979 -380.87979 -2.1501855e-07 3.9907786e-06 -8.8958154e-06 4.2599811e-06 -380.87979 0 590400 -380.87979 -380.87979 6.5182629e-08 6.481419e-08 7.0307149e-08 6.0426548e-08 -380.87979 0 590472 -380.87979 -380.87979 3.5788456e-10 -7.4706037e-10 1.7293044e-10 1.6477836e-09 -380.87979 0 Loop time of 0.730302 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.825794681 -380.879794171 -380.879794171 Force two-norm initial, final = 1.03876 4.54599e-12 Force max component initial, final = 0.913626 2.12123e-12 Final line search alpha, max atom move = 1 2.12123e-12 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63844 | 0.63844 | 0.63844 | 0.0 | 87.42 Neigh | 0.018393 | 0.018393 | 0.018393 | 0.0 | 2.52 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 2.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.12 Other | | 0.05688 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590472 -381.05382 -381.05382 -939.53617 -375.34371 -99.377488 -2343.8873 -381.05382 0 590500 -381.14142 -381.14142 -185.86711 -168.87617 482.45059 -871.17574 -381.14142 0 590600 -381.17384 -381.17384 90.705748 84.798183 132.75603 54.563027 -381.17384 0 590700 -381.17414 -381.17414 -2.0663201 -5.2026336 0.9911019 -1.9874287 -381.17414 0 590800 -381.17415 -381.17415 -0.019571553 -0.013518451 -0.038526621 -0.0066695876 -381.17415 0 590900 -381.17415 -381.17415 -0.0014912829 -0.0028205211 -0.0030348911 0.0013815634 -381.17415 0 591000 -381.17415 -381.17415 1.0415557e-08 -1.0998913e-07 -2.0161063e-07 3.4284643e-07 -381.17415 0 591087 -381.17415 -381.17415 -1.9040097e-08 -5.2945593e-10 -3.6546665e-08 -2.0044169e-08 -381.17415 0 Loop time of 0.534842 on 1 procs for 615 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.053818574 -381.174146843 -381.174146843 Force two-norm initial, final = 3.15538 5.56104e-11 Force max component initial, final = 2.9966 4.6521e-11 Final line search alpha, max atom move = 1 4.6521e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48325 | 0.48325 | 0.48325 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 1.98 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.14 Other | | 0.04015 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591087 -381.48072 -381.48072 -859.48266 -287.43088 -27.438483 -2263.5786 -381.48072 0 591100 -381.54335 -381.54335 134.03556 223.48775 81.678383 96.940557 -381.54335 0 591200 -381.55399 -381.55399 2.2297564 -2.1755238 -1.5048196 10.369613 -381.55399 0 591300 -381.55401 -381.55401 -0.41634493 0.94315595 -1.3757806 -0.8164101 -381.55401 0 591400 -381.55401 -381.55401 -0.67701524 -0.6991771 -0.73294821 -0.5989204 -381.55401 0 591500 -381.55401 -381.55401 -0.00065351946 -0.010125895 0.00056021256 0.0076051243 -381.55401 0 591600 -381.55401 -381.55401 1.4861186e-05 4.7468225e-05 -4.1268288e-05 3.838362e-05 -381.55401 0 591700 -381.55401 -381.55401 9.0042861e-08 9.8806166e-07 -4.7767425e-07 -2.4025883e-07 -381.55401 0 591800 -381.55401 -381.55401 1.7879199e-09 1.9738792e-09 3.3938194e-09 -3.9390051e-12 -381.55401 0 591831 -381.55401 -381.55401 2.9108263e-09 8.172429e-09 5.5843823e-09 -5.0243323e-09 -381.55401 0 Loop time of 0.661827 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.48072267 -381.554013838 -381.554013838 Force two-norm initial, final = 3.07113 1.42123e-11 Force max component initial, final = 2.87901 1.03637e-11 Final line search alpha, max atom move = 1 1.03637e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59638 | 0.59638 | 0.59638 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 2.03 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.12 Other | | 0.05106 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14900 Ave neighs/atom = 128.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591831 -381.83991 -381.83991 -920.53937 -809.32891 147.72625 -2100.0154 -381.83991 0 591900 -381.93129 -381.93129 21.246347 13.191513 -11.372746 61.920273 -381.93129 0 592000 -381.93144 -381.93144 1.4560204 2.4591696 17.734543 -15.825652 -381.93144 0 592100 -381.93144 -381.93144 -0.20832324 -0.21029353 -0.17721879 -0.23745741 -381.93144 0 592200 -381.93144 -381.93144 1.3135839e-05 1.3120683e-05 2.0009025e-05 6.27781e-06 -381.93144 0 592300 -381.93144 -381.93144 -6.6614112e-09 -8.4646777e-08 -5.8579982e-09 7.0520541e-08 -381.93144 0 592306 -381.93144 -381.93144 -1.5144417e-09 -6.8144964e-09 -2.8818695e-09 5.1530409e-09 -381.93144 0 Loop time of 0.418298 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.83990955 -381.931444318 -381.931444318 Force two-norm initial, final = 3.04882 2.09548e-11 Force max component initial, final = 2.66354 8.62144e-12 Final line search alpha, max atom move = 1 8.62144e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37807 | 0.37807 | 0.37807 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082812 | 0.0082812 | 0.0082812 | 0.0 | 1.98 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.13 Other | | 0.03129 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14908 ave 14908 max 14908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14908 Ave neighs/atom = 128.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592306 -382.22613 -382.22613 -1422.3076 -1966.0292 -20.67231 -2280.2214 -382.22613 0 592400 -382.38906 -382.38906 15.139793 -114.57506 43.715032 116.27941 -382.38906 0 592500 -382.39275 -382.39275 15.573879 -4.2197451 18.464067 32.477315 -382.39275 0 592600 -382.39294 -382.39294 -3.2450974 -3.241121 -3.0824368 -3.4117345 -382.39294 0 592700 -382.39294 -382.39294 -0.0044639556 -0.028463346 0.012403706 0.0026677733 -382.39294 0 592800 -382.39294 -382.39294 -4.4124937e-06 -7.1528248e-06 -1.0537582e-05 4.4529261e-06 -382.39294 0 592840 -382.39294 -382.39294 -1.1564747e-07 -9.0624941e-07 4.6163275e-07 9.7674249e-08 -382.39294 0 Loop time of 0.5084 on 1 procs for 534 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.226125406 -382.392941674 -382.392941674 Force two-norm initial, final = 3.96392 1.37552e-09 Force max component initial, final = 2.88314 1.13806e-09 Final line search alpha, max atom move = 1 1.13806e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43582 | 0.43582 | 0.43582 | 0.0 | 85.72 Neigh | 0.020231 | 0.020231 | 0.020231 | 0.0 | 3.98 Comm | 0.010646 | 0.010646 | 0.010646 | 0.0 | 2.09 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.04099 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592840 -382.7374 -382.7374 -971.82553 -1537.4004 459.94945 -1838.0256 -382.7374 0 592900 -383.05808 -383.05808 -194.73219 773.03302 -1392.1328 34.903226 -383.05808 0 593000 -383.22614 -383.22614 -39.254198 118.3005 -159.72999 -76.333103 -383.22614 0 593100 -383.23521 -383.23521 -4.8866494 13.128721 -0.97966928 -26.809 -383.23521 0 593200 -383.23538 -383.23538 -0.085625441 -0.14200866 0.069814566 -0.18468223 -383.23538 0 593300 -383.23538 -383.23538 -0.2779599 -0.55525052 -0.078466991 -0.20016218 -383.23538 0 593400 -383.23538 -383.23538 -0.40575215 -0.6720371 -0.28370961 -0.26150974 -383.23538 0 593500 -383.23538 -383.23538 -0.32822771 -0.14317724 -0.37589136 -0.46561454 -383.23538 0 593600 -383.23538 -383.23538 0.24020799 0.28024156 0.17074366 0.26963876 -383.23538 0 593700 -383.23538 -383.23538 0.029083968 0.036713008 -0.012790024 0.06332892 -383.23538 0 593800 -383.23538 -383.23538 0.0011000038 0.0011903601 -0.0020623196 0.004171971 -383.23538 0 593900 -383.23538 -383.23538 0.0010664396 0.0029324183 0.00036653334 -9.9632755e-05 -383.23538 0 594000 -383.23538 -383.23538 -3.5568652e-10 -1.1091893e-09 6.0271305e-09 -5.9850007e-09 -383.23538 0 594100 -383.23538 -383.23538 5.479257e-10 6.1890328e-10 2.0165521e-09 -9.9167831e-10 -383.23538 0 594200 -383.23538 -383.23538 2.2888636e-09 -9.2163744e-10 -2.0277031e-09 9.8159314e-09 -383.23538 0 594234 -383.23538 -383.23538 7.9306219e-09 7.9722982e-09 6.9446199e-09 8.8749476e-09 -383.23538 0 Loop time of 1.31293 on 1 procs for 1394 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.737403085 -383.235382568 -383.235382568 Force two-norm initial, final = 3.23044 1.74055e-11 Force max component initial, final = 2.30766 1.1185e-11 Final line search alpha, max atom move = 1 1.1185e-11 Iterations, force evaluations = 1394 2788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1737 | 1.1737 | 1.1737 | 0.0 | 89.39 Neigh | 0.015047 | 0.015047 | 0.015047 | 0.0 | 1.15 Comm | 0.027858 | 0.027858 | 0.027858 | 0.0 | 2.12 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.12 Other | | 0.09455 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594234 -383.8485 -383.8485 -2000.7239 -3104.5839 -97.648973 -2799.9387 -383.8485 0 594300 -384.23321 -384.23321 114.98078 224.46294 43.331477 77.147926 -384.23321 0 594400 -384.2604 -384.2604 -2.5207856 4.3770219 -7.7152026 -4.2241762 -384.2604 0 594500 -384.26041 -384.26041 1.2998416 1.3986017 1.4388397 1.0620834 -384.26041 0 594600 -384.26041 -384.26041 -0.74062612 -0.9479271 -0.56906512 -0.70488612 -384.26041 0 594700 -384.26041 -384.26041 0.019604416 0.022534156 0.024755447 0.011523645 -384.26041 0 594747 -384.26041 -384.26041 -0.0042536905 -0.0021749593 -0.003770185 -0.0068159273 -384.26041 0 Loop time of 0.476948 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.848496242 -384.260411668 -384.260411668 Force two-norm initial, final = 5.38309 1.08896e-05 Force max component initial, final = 3.8483 8.46266e-06 Final line search alpha, max atom move = 1 8.46266e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41794 | 0.41794 | 0.41794 | 0.0 | 87.63 Neigh | 0.014643 | 0.014643 | 0.014643 | 0.0 | 3.07 Comm | 0.0096908 | 0.0096908 | 0.0096908 | 0.0 | 2.03 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.12 Other | | 0.03402 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594747 -385.07067 -385.07067 -1311.2386 -3149.8859 413.48683 -1197.3167 -385.07067 0 594800 -385.28084 -385.28084 -227.08606 -321.54495 -21.336644 -338.37658 -385.28084 0 594900 -385.28939 -385.28939 -67.346654 -113.77169 -78.852177 -9.4160982 -385.28939 0 595000 -385.2895 -385.2895 0.91542785 1.4329294 0.87128708 0.44206706 -385.2895 0 595100 -385.2895 -385.2895 0.019033331 -0.5996277 0.66294005 -0.0062123614 -385.2895 0 595200 -385.2895 -385.2895 0.00076814793 -0.002888448 0.00034087947 0.0048520123 -385.2895 0 595300 -385.2895 -385.2895 0.00016411593 1.3934012e-05 0.00024475952 0.00023365428 -385.2895 0 595400 -385.2895 -385.2895 3.4565984e-05 3.8364552e-05 3.1650087e-05 3.3683312e-05 -385.2895 0 Loop time of 0.602489 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.070667471 -385.289502102 -385.289502102 Force two-norm initial, final = 4.33806 9.18386e-08 Force max component initial, final = 3.86968 4.70002e-08 Final line search alpha, max atom move = 1 4.70002e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54507 | 0.54507 | 0.54507 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 1.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.04483 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15296 ave 15296 max 15296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15296 Ave neighs/atom = 131.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595400 -385.82095 -385.82095 -1058.2991 -2369.3955 42.351936 -847.85366 -385.82095 0 595500 -385.9024 -385.9024 49.042743 86.753717 166.40921 -106.0347 -385.9024 0 595600 -385.90289 -385.90289 -21.074973 -51.909362 13.090923 -24.40648 -385.90289 0 595700 -385.90289 -385.90289 0.53998957 0.73431406 0.39419131 0.49146336 -385.90289 0 595800 -385.90289 -385.90289 0.00030846129 -0.00034976195 0.0015475587 -0.00027241293 -385.90289 0 595900 -385.90289 -385.90289 8.2087551e-06 1.2753733e-05 9.6111686e-06 2.2613641e-06 -385.90289 0 596000 -385.90289 -385.90289 9.5794324e-08 1.2162208e-07 5.3962934e-08 1.1179796e-07 -385.90289 0 596056 -385.90289 -385.90289 9.9853424e-09 1.1989043e-08 1.7957242e-08 9.7414162e-12 -385.90289 0 Loop time of 0.623619 on 1 procs for 656 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.820952672 -385.902891527 -385.902891527 Force two-norm initial, final = 3.18295 2.72676e-11 Force max component initial, final = 2.89744 2.18679e-11 Final line search alpha, max atom move = 1 2.18679e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56552 | 0.56552 | 0.56552 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011959 | 0.011959 | 0.011959 | 0.0 | 1.92 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.12 Other | | 0.04527 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15324 ave 15324 max 15324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15324 Ave neighs/atom = 132.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596056 -386.20925 -386.20925 -1929.2221 -2893.345 -1082.3993 -1811.922 -386.20925 0 596100 -386.30009 -386.30009 101.77944 -275.27522 207.86841 372.74514 -386.30009 0 596200 -386.30576 -386.30576 -4.5407242 -11.640837 1.5547248 -3.5360602 -386.30576 0 596300 -386.3058 -386.3058 0.032129869 -0.10971635 0.053362264 0.15274369 -386.3058 0 596400 -386.3058 -386.3058 -9.273833e-06 0.00063444524 0.00067312649 -0.0013353932 -386.3058 0 596500 -386.3058 -386.3058 -1.182066e-08 -1.9162949e-08 -3.3664942e-08 1.7365909e-08 -386.3058 0 596537 -386.3058 -386.3058 -3.2796294e-09 -6.9991737e-09 3.1298056e-10 -3.1526949e-09 -386.3058 0 Loop time of 0.45597 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.209250157 -386.305796353 -386.305796353 Force two-norm initial, final = 4.46427 1.09156e-11 Force max component initial, final = 3.52835 8.52062e-12 Final line search alpha, max atom move = 1 8.52062e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40827 | 0.40827 | 0.40827 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00881 | 0.00881 | 0.00881 | 0.0 | 1.93 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.03823 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 15336 ave 15336 max 15336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15336 Ave neighs/atom = 132.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596537 -386.57509 -386.57509 -2198.4873 -2865.3346 -1698.0017 -2032.1258 -386.57509 0 596600 -386.70351 -386.70351 -42.959635 -49.984119 56.702579 -135.59736 -386.70351 0 596700 -386.70424 -386.70424 -0.24727381 -0.027366725 -0.46016138 -0.25429331 -386.70424 0 596800 -386.70424 -386.70424 0.0019559453 0.0012066451 0.0027552471 0.0019059436 -386.70424 0 596900 -386.70424 -386.70424 -1.1002293e-07 -3.3564629e-07 6.3446551e-07 -6.2888801e-07 -386.70424 0 596983 -386.70424 -386.70424 1.1958459e-09 1.9176929e-09 -4.6887078e-11 1.7167319e-09 -386.70424 0 Loop time of 0.416969 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.57509054 -386.70424178 -386.70424178 Force two-norm initial, final = 4.87162 4.05025e-12 Force max component initial, final = 3.48145 2.32568e-12 Final line search alpha, max atom move = 1 2.32568e-12 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37718 | 0.37718 | 0.37718 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008426 | 0.008426 | 0.008426 | 0.0 | 2.02 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.13 Other | | 0.03074 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15384 ave 15384 max 15384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15384 Ave neighs/atom = 132.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596983 -386.9726 -386.9726 -2579.8942 -2462.0266 -1985.3155 -3292.3406 -386.9726 0 597000 -387.15147 -387.15147 448.20834 968.59423 -68.20552 444.2363 -387.15147 0 597100 -387.20352 -387.20352 -3.1028393 -0.9974506 -7.2948161 -1.0162513 -387.20352 0 597200 -387.2036 -387.2036 -0.017680974 -0.038759079 0.03922743 -0.053511274 -387.2036 0 597300 -387.2036 -387.2036 -0.0017242917 -0.0066988912 0.0006760994 0.00084991662 -387.2036 0 597400 -387.2036 -387.2036 -1.2311574e-07 -6.9013888e-08 -7.2134473e-08 -2.2819886e-07 -387.2036 0 597428 -387.2036 -387.2036 -6.8379684e-09 3.6499016e-09 -1.1379059e-08 -1.2784748e-08 -387.2036 0 Loop time of 0.421299 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.972602935 -387.203595131 -387.203595131 Force two-norm initial, final = 5.65481 3.12909e-11 Force max component initial, final = 3.98561 1.54815e-11 Final line search alpha, max atom move = 1 1.54815e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37975 | 0.37975 | 0.37975 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076988 | 0.0076988 | 0.0076988 | 0.0 | 1.83 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.11 Other | | 0.0333 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597428 -387.68219 -387.68219 -3221.241 -2764.4214 -2739.9858 -4159.3157 -387.68219 0 597500 -388.07531 -388.07531 -182.99378 -97.712398 -358.67619 -92.59275 -388.07531 0 597600 -388.08581 -388.08581 3.7504432 4.019292 -2.4487162 9.6807539 -388.08581 0 597700 -388.08609 -388.08609 -1.188138 -1.5937688 -1.8284504 -0.14219481 -388.08609 0 597800 -388.08609 -388.08609 0.00046855153 0.00049102529 0.00021680595 0.00069782336 -388.08609 0 597900 -388.08609 -388.08609 1.0035653e-09 4.3276344e-09 -4.4494774e-09 3.1325389e-09 -388.08609 0 597946 -388.08609 -388.08609 2.4685731e-09 3.939369e-09 4.3808038e-10 3.0282698e-09 -388.08609 0 Loop time of 0.508661 on 1 procs for 518 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.682193799 -388.086088191 -388.086088191 Force two-norm initial, final = 7.00189 6.47118e-12 Force max component initial, final = 5.00437 4.7015e-12 Final line search alpha, max atom move = 1 4.7015e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44034 | 0.44034 | 0.44034 | 0.0 | 86.57 Neigh | 0.017971 | 0.017971 | 0.017971 | 0.0 | 3.53 Comm | 0.010321 | 0.010321 | 0.010321 | 0.0 | 2.03 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.11 Other | | 0.03935 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15764 ave 15764 max 15764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15764 Ave neighs/atom = 135.897 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597946 -388.79647 -388.79647 -2332.2686 -1482.7723 -2422.7892 -3091.2444 -388.79647 0 598000 -389.0649 -389.0649 -333.5928 -488.15129 -69.210951 -443.41615 -389.0649 0 598100 -389.06655 -389.06655 -1.3010207 2.3023755 -2.9740141 -3.2314234 -389.06655 0 598200 -389.06655 -389.06655 -0.10773076 -0.079147829 0.061667649 -0.30571211 -389.06655 0 598286 -389.06655 -389.06655 -0.019153 -0.0754023 0.0063650042 0.011578295 -389.06655 0 Loop time of 0.313675 on 1 procs for 340 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.796468612 -389.066546914 -389.066546914 Force two-norm initial, final = 5.21028 9.67407e-05 Force max component initial, final = 3.68972 8.96675e-05 Final line search alpha, max atom move = 1 8.96675e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28388 | 0.28388 | 0.28388 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005903 | 0.005903 | 0.005903 | 0.0 | 1.88 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.11 Other | | 0.02348 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15768 ave 15768 max 15768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15768 Ave neighs/atom = 135.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598286 -389.09652 -389.09652 1.0290689 481.64434 -331.79813 -146.759 -389.09652 0 598300 -389.18724 -389.18724 -121.7312 -360.73442 2.9226354 -7.381811 -389.18724 0 598400 -389.18808 -389.18808 -1.5174508 2.677807 -10.301289 3.0711292 -389.18808 0 598500 -389.18809 -389.18809 6.4113553e-05 -0.00014423052 9.0446831e-05 0.00024612435 -389.18809 0 598600 -389.18809 -389.18809 1.0846304e-08 5.5464521e-07 -2.4813945e-07 -2.7396685e-07 -389.18809 0 598688 -389.18809 -389.18809 3.2958639e-10 -2.2748602e-09 5.1662013e-10 2.7469993e-09 -389.18809 0 Loop time of 0.377457 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096523128 -389.188085373 -389.188085373 Force two-norm initial, final = 1.21189 4.99541e-12 Force max component initial, final = 0.573095 3.26813e-12 Final line search alpha, max atom move = 1 3.26813e-12 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34374 | 0.34374 | 0.34374 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068605 | 0.0068605 | 0.0068605 | 0.0 | 1.82 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.04 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.11 Other | | 0.02629 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598688 -388.09998 -388.09998 2839.2138 2236.1373 3455.2083 2826.2959 -388.09998 0 598700 -388.26369 -388.26369 -417.67724 -876.78402 7.7889843 -384.03667 -388.26369 0 598800 -388.27048 -388.27048 -1.721915 -7.8137429 2.2139179 0.4340799 -388.27048 0 598900 -388.27049 -388.27049 -0.17211079 -0.16605616 -0.14681485 -0.20346135 -388.27049 0 599000 -388.27049 -388.27049 6.3391985e-06 1.4434164e-05 8.8175923e-06 -4.2341605e-06 -388.27049 0 599094 -388.27049 -388.27049 1.4547358e-09 1.9285385e-09 1.3480192e-09 1.0876497e-09 -388.27049 0 Loop time of 0.379641 on 1 procs for 406 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.099982183 -388.270485387 -388.270485387 Force two-norm initial, final = 6.0796 3.87232e-12 Force max component initial, final = 4.10934 2.30154e-12 Final line search alpha, max atom move = 1 2.30154e-12 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34262 | 0.34262 | 0.34262 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070539 | 0.0070539 | 0.0070539 | 0.0 | 1.86 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.11 Other | | 0.02946 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599094 -386.29503 -386.29503 6085.3303 6158.6955 6414.7971 5682.4981 -386.29503 0 599100 -386.64509 -386.64509 61.576777 -1143.6304 -948.07896 2276.4397 -386.64509 0 599200 -386.74643 -386.74643 44.9644 50.612982 38.7025 45.577717 -386.74643 0 599300 -386.74655 -386.74655 -0.63083468 -0.22776382 -1.2682712 -0.39646908 -386.74655 0 599400 -386.74655 -386.74655 -0.13757823 -0.028725272 -0.099498735 -0.28451068 -386.74655 0 599500 -386.74655 -386.74655 -3.0397275e-05 -3.8711996e-05 1.8610964e-05 -7.1090794e-05 -386.74655 0 599502 -386.74655 -386.74655 -0.0012813935 -0.00059048558 -0.0014818976 -0.0017717972 -386.74655 0 Loop time of 0.388773 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.295031882 -386.746553922 -386.746553922 Force two-norm initial, final = 12.7758 2.86389e-06 Force max component initial, final = 7.6506 2.11483e-06 Final line search alpha, max atom move = 1 2.11483e-06 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35448 | 0.35448 | 0.35448 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070179 | 0.0070179 | 0.0070179 | 0.0 | 1.81 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.11 Other | | 0.02674 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599502 -384.66611 -384.66611 7468.0212 6002.5936 7668.8766 8732.5935 -384.66611 0 599600 -385.43906 -385.43906 -23.635942 -61.613432 -57.909836 48.61544 -385.43906 0 599700 -385.43976 -385.43976 0.11461916 -2.7000568 -2.9389542 5.9828685 -385.43976 0 599800 -385.43977 -385.43977 -0.019179246 0.013545837 0.0023809267 -0.073464501 -385.43977 0 599900 -385.43977 -385.43977 -0.00073500383 -0.0021917083 -0.0022009477 0.0021876445 -385.43977 0 599963 -385.43977 -385.43977 -1.1363462e-07 -1.6681613e-07 -3.1175676e-09 -1.7097015e-07 -385.43977 0 Loop time of 0.411677 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.666110137 -385.439768448 -385.439768448 Force two-norm initial, final = 15.941 3.55254e-10 Force max component initial, final = 10.4825 2.04517e-10 Final line search alpha, max atom move = 1 2.04517e-10 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37378 | 0.37378 | 0.37378 | 0.0 | 90.79 Neigh | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.10 Comm | 0.0078251 | 0.0078251 | 0.0078251 | 0.0 | 1.90 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.12 Other | | 0.02906 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2122 ave 2122 max 2122 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: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599963 -383.99801 -383.99801 6726.6474 5675.4458 6449.4939 8055.0025 -383.99801 0 600000 -384.44087 -384.44087 0.42955804 51.653992 -91.239607 40.874289 -384.44087 0 600100 -384.46628 -384.46628 -7.9787566 4.4306906 -25.851409 -2.5155511 -384.46628 0 600200 -384.46649 -384.46649 -0.62742395 -0.098768508 -0.43182982 -1.3516735 -384.46649 0 600300 -384.46649 -384.46649 -0.090475645 -0.13809812 -0.059817276 -0.073511544 -384.46649 0 600400 -384.46649 -384.46649 0.025277678 0.041137575 0.011913071 0.022782386 -384.46649 0 600500 -384.46649 -384.46649 -0.00057889592 -0.0016299752 0.0018309255 -0.0019376381 -384.46649 0 Loop time of 0.513144 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.998008209 -384.466489106 -384.466489106 Force two-norm initial, final = 14.4709 3.88666e-06 Force max component initial, final = 9.76736 2.3496e-06 Final line search alpha, max atom move = 1 2.3496e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44819 | 0.44819 | 0.44819 | 0.0 | 87.34 Neigh | 0.016531 | 0.016531 | 0.016531 | 0.0 | 3.22 Comm | 0.010789 | 0.010789 | 0.010789 | 0.0 | 2.10 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.11 Other | | 0.03696 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15264 ave 15264 max 15264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15264 Ave neighs/atom = 131.586 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600500 -383.41824 -383.41824 4452.6596 3992.2784 3521.8493 5843.851 -383.41824 0 600600 -383.84542 -383.84542 -1119.9373 -268.42679 -1705.7678 -1385.6172 -383.84542 0 600700 -383.94757 -383.94757 109.48338 -75.389984 418.60793 -14.767819 -383.94757 0 600800 -383.96012 -383.96012 40.396549 31.705318 62.481839 27.00249 -383.96012 0 600900 -383.96021 -383.96021 1.0254916 1.7159331 1.4841065 -0.12356473 -383.96021 0 601000 -383.96021 -383.96021 -0.05523673 -0.36938763 0.46587563 -0.26219819 -383.96021 0 601100 -383.96021 -383.96021 8.1354747e-05 4.2659807e-05 5.2638775e-05 0.00014876566 -383.96021 0 601200 -383.96021 -383.96021 -3.0555363e-07 -3.6599527e-07 -3.0513933e-07 -2.4552628e-07 -383.96021 0 601236 -383.96021 -383.96021 -7.053843e-09 -1.8717244e-07 9.913935e-09 1.5609697e-07 -383.96021 0 Loop time of 0.666793 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.418238388 -383.960211556 -383.960211556 Force two-norm initial, final = 9.84032 3.01727e-10 Force max component initial, final = 7.15157 2.31828e-10 Final line search alpha, max atom move = 1 2.31828e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60457 | 0.60457 | 0.60457 | 0.0 | 90.67 Neigh | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.04 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 1.92 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.12 Other | | 0.04825 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601236 -383.37589 -383.37589 2748.8243 1644.2952 1856.1278 4746.0498 -383.37589 0 601300 -383.52258 -383.52258 535.34167 790.83594 402.90817 412.2809 -383.52258 0 601400 -383.52691 -383.52691 14.240075 27.290425 -4.6693898 20.09919 -383.52691 0 601500 -383.52709 -383.52709 6.7560148 0.64940343 6.767472 12.851169 -383.52709 0 601600 -383.52709 -383.52709 0.41311353 1.5766176 -0.23729283 -0.099984203 -383.52709 0 601700 -383.52709 -383.52709 0.00026023435 0.00037485934 0.00045961637 -5.3772666e-05 -383.52709 0 601800 -383.52709 -383.52709 -1.6114744e-06 -2.591435e-06 -1.928035e-07 -2.0501847e-06 -383.52709 0 601876 -383.52709 -383.52709 8.2433719e-08 3.7402334e-07 4.5441837e-07 -5.8114055e-07 -383.52709 0 Loop time of 0.579667 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.375890546 -383.527090882 -383.527090882 Force two-norm initial, final = 6.73805 1.03529e-09 Force max component initial, final = 5.88602 7.19921e-10 Final line search alpha, max atom move = 1 7.19921e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52321 | 0.52321 | 0.52321 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011672 | 0.011672 | 0.011672 | 0.0 | 2.01 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.13 Other | | 0.04391 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15016 ave 15016 max 15016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15016 Ave neighs/atom = 129.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601876 -382.78092 -382.78092 3100.5635 3142.4748 1348.9979 4810.2178 -382.78092 0 601900 -382.94147 -382.94147 -293.82863 -494.1003 68.336013 -455.72162 -382.94147 0 602000 -382.99485 -382.99485 5.4924267 44.387218 -93.204245 65.294306 -382.99485 0 602100 -382.99625 -382.99625 2.2674564 1.8200212 1.1138158 3.868532 -382.99625 0 602200 -382.99626 -382.99626 0.30380694 0.22077116 0.32168527 0.36896438 -382.99626 0 602300 -382.99626 -382.99626 -0.00050634885 -0.00058686107 -0.00035351891 -0.00057866655 -382.99626 0 602400 -382.99626 -382.99626 -8.2165202e-08 -6.3132073e-08 -4.3565667e-08 -1.3979786e-07 -382.99626 0 602461 -382.99626 -382.99626 9.5079426e-10 1.5188298e-09 -2.0687602e-09 3.4023132e-09 -382.99626 0 Loop time of 0.545947 on 1 procs for 585 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.780923129 -382.996259718 -382.996259718 Force two-norm initial, final = 7.42022 6.87287e-12 Force max component initial, final = 5.99202 4.23545e-12 Final line search alpha, max atom move = 1 4.23545e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47905 | 0.47905 | 0.47905 | 0.0 | 87.75 Neigh | 0.01577 | 0.01577 | 0.01577 | 0.0 | 2.89 Comm | 0.011466 | 0.011466 | 0.011466 | 0.0 | 2.10 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.12 Other | | 0.03892 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 15048 ave 15048 max 15048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15048 Ave neighs/atom = 129.724 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602461 -382.05831 -382.05831 2830.0904 3900.2123 560.82369 4029.2353 -382.05831 0 602500 -382.27348 -382.27348 32.59556 -73.229644 95.594562 75.421762 -382.27348 0 602600 -382.31366 -382.31366 -49.411145 -117.56962 33.171794 -63.835609 -382.31366 0 602700 -382.31458 -382.31458 -0.092576874 0.049569248 -2.5381274 2.2108276 -382.31458 0 602800 -382.3146 -382.3146 0.64314379 0.937512 0.044088805 0.94783057 -382.3146 0 602900 -382.3146 -382.3146 0.0070743121 -0.0028121602 -0.016195429 0.040230525 -382.3146 0 603000 -382.3146 -382.3146 1.8012229e-05 -3.9611126e-05 1.9786976e-05 7.3860839e-05 -382.3146 0 603065 -382.3146 -382.3146 -5.1630338e-08 1.0319812e-07 -1.180417e-08 -2.4628496e-07 -382.3146 0 Loop time of 0.556932 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.05830554 -382.314598786 -382.314598786 Force two-norm initial, final = 7.20836 4.15853e-10 Force max component initial, final = 5.05171 3.08692e-10 Final line search alpha, max atom move = 1 3.08692e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48978 | 0.48978 | 0.48978 | 0.0 | 87.94 Neigh | 0.01404 | 0.01404 | 0.01404 | 0.0 | 2.52 Comm | 0.011714 | 0.011714 | 0.011714 | 0.0 | 2.10 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.12 Other | | 0.04064 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 15052 ave 15052 max 15052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15052 Ave neighs/atom = 129.759 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603065 -381.2471 -381.2471 2582.2583 3974.2649 21.936508 3750.5735 -381.2471 0 603100 -381.47548 -381.47548 945.4047 1666.0306 882.88456 287.29895 -381.47548 0 603200 -381.51474 -381.51474 52.754443 20.527403 89.682486 48.053438 -381.51474 0 603300 -381.51563 -381.51563 -21.820071 -10.8855 -32.075936 -22.498778 -381.51563 0 603400 -381.51564 -381.51564 -1.8834508 -1.9403339 -3.1000411 -0.60997728 -381.51564 0 603500 -381.51564 -381.51564 0.035714065 0.048235831 0.039997259 0.018909104 -381.51564 0 603600 -381.51564 -381.51564 -5.9520843e-05 -0.00015531532 4.2285049e-05 -6.5532257e-05 -381.51564 0 603700 -381.51564 -381.51564 -2.3218921e-05 -1.1745108e-05 -3.4313006e-05 -2.3598648e-05 -381.51564 0 603800 -381.51564 -381.51564 3.5103846e-08 -3.4486212e-07 -4.0404226e-07 8.5421592e-07 -381.51564 0 603900 -381.51564 -381.51564 -5.8135182e-09 -1.5504178e-08 -4.0059565e-09 2.06958e-09 -381.51564 0 603907 -381.51564 -381.51564 -1.3076925e-09 -6.4151992e-09 -4.237928e-09 6.7300497e-09 -381.51564 0 Loop time of 0.752804 on 1 procs for 842 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.247100164 -381.515641973 -381.515641973 Force two-norm initial, final = 7.1677 1.33672e-11 Force max component initial, final = 5.01574 8.50125e-12 Final line search alpha, max atom move = 1 8.50125e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67597 | 0.67597 | 0.67597 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 2.00 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.13 Other | | 0.06064 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603907 -380.44389 -380.44389 2374.1503 2811.7623 22.153391 4288.5351 -380.44389 0 604000 -380.75595 -380.75595 -63.780507 -19.528809 -145.26818 -26.544533 -380.75595 0 604100 -380.75937 -380.75937 -11.111078 -7.0696081 -19.403957 -6.8596673 -380.75937 0 604200 -380.75956 -380.75956 1.2142853 1.8673412 -0.41751543 2.19303 -380.75956 0 604300 -380.75956 -380.75956 -1.0972521 -0.010301701 -2.2436634 -1.0377911 -380.75956 0 604400 -380.75956 -380.75956 -0.68306152 -1.4974607 -0.88980075 0.33807689 -380.75956 0 604500 -380.75956 -380.75956 -0.32505166 -0.016937749 -0.22142217 -0.73679506 -380.75956 0 604600 -380.75956 -380.75956 -0.14137147 -0.32872236 -0.021290314 -0.074101743 -380.75956 0 604700 -380.75956 -380.75956 0.0035230682 0.014253889 0.013859707 -0.017544391 -380.75956 0 604800 -380.75956 -380.75956 1.6001748e-06 6.4250701e-06 -4.1296899e-06 2.5051442e-06 -380.75956 0 604836 -380.75956 -380.75956 3.4419485e-06 1.5440139e-05 -1.3173781e-05 8.0594874e-06 -380.75956 0 Loop time of 0.848587 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.443891032 -380.759560022 -380.759560022 Force two-norm initial, final = 6.9517 2.81432e-08 Force max component initial, final = 5.44248 1.97125e-08 Final line search alpha, max atom move = 1 1.97125e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75556 | 0.75556 | 0.75556 | 0.0 | 89.04 Neigh | 0.0047138 | 0.0047138 | 0.0047138 | 0.0 | 0.56 Comm | 0.017005 | 0.017005 | 0.017005 | 0.0 | 2.00 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.11 Other | | 0.07018 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14992 ave 14992 max 14992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14992 Ave neighs/atom = 129.241 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604836 -379.96693 -379.96693 2098.6247 2639.9195 -223.86353 3879.818 -379.96693 0 604900 -380.20572 -380.20572 38.236241 108.20026 96.75365 -90.245188 -380.20572 0 605000 -380.22197 -380.22197 -1.5763872 -9.2832278 3.205385 1.3486811 -380.22197 0 605100 -380.22206 -380.22206 0.98085502 -1.1024518 4.5020955 -0.45707865 -380.22206 0 605200 -380.22207 -380.22207 0.0015135304 -0.024240767 0.14245134 -0.11366998 -380.22207 0 605275 -380.22207 -380.22207 0.0013600462 0.0016015782 0.0011293828 0.0013491775 -380.22207 0 Loop time of 0.402986 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.966934792 -380.222065764 -380.222065764 Force two-norm initial, final = 6.46035 3.07277e-06 Force max component initial, final = 4.95305 2.05337e-06 Final line search alpha, max atom move = 1 2.05337e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36392 | 0.36392 | 0.36392 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087836 | 0.0087836 | 0.0087836 | 0.0 | 2.18 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.12 Other | | 0.02972 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605275 -379.71379 -379.71379 1127.5372 819.17647 -388.69601 2952.131 -379.71379 0 605300 -379.86479 -379.86479 -15.726048 -48.421237 36.334646 -35.091553 -379.86479 0 605400 -379.88158 -379.88158 53.967961 172.07172 -66.571481 56.403645 -379.88158 0 605500 -379.88245 -379.88245 -1.0989379 -0.22682025 -1.3701407 -1.6998528 -379.88245 0 605600 -379.88246 -379.88246 0.052839389 -0.59162347 -0.9992466 1.7493882 -379.88246 0 605700 -379.88246 -379.88246 0.0011983924 0.0012281943 0.0012073995 0.0011595833 -379.88246 0 605741 -379.88246 -379.88246 -6.9043065e-06 -2.6504312e-05 -4.2017494e-05 4.7808887e-05 -379.88246 0 Loop time of 0.41614 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.713790593 -379.882459291 -379.882459291 Force two-norm initial, final = 4.45924 2.03137e-07 Force max component initial, final = 3.78893 6.13551e-08 Final line search alpha, max atom move = 1 6.13551e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37628 | 0.37628 | 0.37628 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081592 | 0.0081592 | 0.0081592 | 0.0 | 1.96 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.13 Other | | 0.03107 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605741 -379.5717 -379.5717 593.00446 -21.813254 -359.96258 2160.7892 -379.5717 0 605800 -379.76956 -379.76956 -319.78868 -272.96783 -120.49436 -565.90385 -379.76956 0 605900 -379.77665 -379.77665 32.025483 42.794367 1.0823595 52.199722 -379.77665 0 606000 -379.77681 -379.77681 -0.50899316 -1.8705704 1.3879473 -1.0443564 -379.77681 0 606100 -379.77681 -379.77681 -0.032572737 -0.088392566 -0.13670567 0.12738003 -379.77681 0 606200 -379.77681 -379.77681 0.15999882 0.51398979 -0.09884642 0.064853079 -379.77681 0 606300 -379.77681 -379.77681 -0.0055610493 -0.153396 0.12446319 0.012249666 -379.77681 0 606400 -379.77681 -379.77681 0.011384573 -0.00083008227 0.023449359 0.011534443 -379.77681 0 606500 -379.77681 -379.77681 -0.00016320629 -0.00013279798 -0.00063160554 0.00027478465 -379.77681 0 606600 -379.77681 -379.77681 -4.3639428e-07 -3.7981466e-07 -4.0840732e-07 -5.2096087e-07 -379.77681 0 606686 -379.77681 -379.77681 1.2083459e-09 2.3066654e-09 1.2283409e-09 9.0031298e-11 -379.77681 0 Loop time of 0.843301 on 1 procs for 945 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.571701651 -379.776809704 -379.776809704 Force two-norm initial, final = 3.42519 6.31147e-12 Force max component initial, final = 2.78249 2.98529e-12 Final line search alpha, max atom move = 1 2.98529e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75554 | 0.75554 | 0.75554 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024022 | 0.024022 | 0.024022 | 0.0 | 2.85 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.12 Other | | 0.06258 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606686 -379.74012 -379.74012 -384.29572 -775.77531 -755.48747 378.37563 -379.74012 0 606700 -379.88417 -379.88417 -828.82311 -239.90876 -745.80832 -1500.7522 -379.88417 0 606800 -379.89552 -379.89552 -81.548395 -102.03768 -76.312157 -66.295349 -379.89552 0 606900 -379.89625 -379.89625 3.2768537 5.595375 2.6279851 1.6072009 -379.89625 0 607000 -379.89625 -379.89625 -0.054054057 -0.068088335 -0.06850278 -0.025571055 -379.89625 0 607100 -379.89625 -379.89625 1.5275309e-05 -0.00016066826 -1.936826e-05 0.00022586244 -379.89625 0 607200 -379.89625 -379.89625 2.054467e-08 -8.4736725e-08 4.1170286e-08 1.0520045e-07 -379.89625 0 607277 -379.89625 -379.89625 1.3379463e-09 3.3524538e-09 -6.5370852e-10 1.3150937e-09 -379.89625 0 Loop time of 0.531303 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.740120761 -379.896247127 -379.896247127 Force two-norm initial, final = 2.20627 7.3567e-12 Force max component initial, final = 1.00257 4.33732e-12 Final line search alpha, max atom move = 1 4.33732e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47851 | 0.47851 | 0.47851 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010886 | 0.010886 | 0.010886 | 0.0 | 2.05 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.12 Other | | 0.04114 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607277 -379.99676 -379.99676 -1283.259 -1802.1344 -1343.9312 -703.71152 -379.99676 0 607300 -380.14421 -380.14421 -3.4198401 -263.03507 -239.42092 492.19647 -380.14421 0 607400 -380.15297 -380.15297 -77.478811 -119.50208 -78.171929 -34.762422 -380.15297 0 607500 -380.15304 -380.15304 -0.99099414 -0.92119143 1.0769699 -3.1287609 -380.15304 0 607600 -380.15304 -380.15304 0.1040144 -0.082600773 0.15527209 0.23937189 -380.15304 0 607700 -380.15304 -380.15304 0.01360483 0.08986615 -0.059145104 0.010093444 -380.15304 0 607800 -380.15304 -380.15304 0.0076129812 0.011940775 -0.0033478909 0.014246059 -380.15304 0 607900 -380.15304 -380.15304 0.0044161907 0.0041498541 0.0034766949 0.0056220231 -380.15304 0 608000 -380.15304 -380.15304 -0.00027309443 -0.00017067414 -0.00032021779 -0.00032839136 -380.15304 0 608100 -380.15304 -380.15304 -5.1903332e-09 -3.2180103e-08 4.9666532e-08 -3.3057428e-08 -380.15304 0 608194 -380.15304 -380.15304 1.4141563e-09 3.7890447e-09 -2.334041e-09 2.7874651e-09 -380.15304 0 Loop time of 0.818357 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.996762842 -380.153039964 -380.153039964 Force two-norm initial, final = 3.34503 7.09732e-12 Force max component initial, final = 2.3294 4.88643e-12 Final line search alpha, max atom move = 1 4.88643e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73646 | 0.73646 | 0.73646 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016361 | 0.016361 | 0.016361 | 0.0 | 2.00 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.07 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.12 Other | | 0.06393 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608194 -380.3803 -380.3803 -1564.8938 -1828.1635 -1615.9117 -1250.6061 -380.3803 0 608200 -380.48813 -380.48813 272.38502 280.74009 411.13917 125.27581 -380.48813 0 608300 -380.55415 -380.55415 -64.664473 31.764082 -94.197443 -131.56006 -380.55415 0 608400 -380.55484 -380.55484 4.3258777 2.9294271 6.5704985 3.4777075 -380.55484 0 608500 -380.55485 -380.55485 0.048768308 -0.0036030829 0.040603482 0.10930452 -380.55485 0 608600 -380.55485 -380.55485 0.0011459369 0.00076145705 0.00066700709 0.0020093464 -380.55485 0 608700 -380.55485 -380.55485 -2.0617334e-08 -1.8914156e-07 6.9301712e-07 -5.6572755e-07 -380.55485 0 608787 -380.55485 -380.55485 1.7530744e-10 2.6790967e-09 4.1535661e-09 -6.3067405e-09 -380.55485 0 Loop time of 0.528648 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.380304259 -380.554847811 -380.554847811 Force two-norm initial, final = 3.73816 1.09375e-11 Force max component initial, final = 2.35547 8.12346e-12 Final line search alpha, max atom move = 1 8.12346e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47752 | 0.47752 | 0.47752 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010659 | 0.010659 | 0.010659 | 0.0 | 2.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.12 Other | | 0.03972 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608787 -380.81374 -380.81374 -1840.9967 -2148.0293 -1915.2295 -1459.7313 -380.81374 0 608800 -380.93413 -380.93413 154.00038 -371.31101 433.73502 399.57713 -380.93413 0 608900 -381.03179 -381.03179 -163.01292 -233.82692 143.4396 -398.65143 -381.03179 0 609000 -381.03698 -381.03698 -2.8474462 -8.0886493 -5.784915 5.3312257 -381.03698 0 609100 -381.03712 -381.03712 -0.15490342 -0.10109746 -0.084904671 -0.27870813 -381.03712 0 609200 -381.03712 -381.03712 0.0019868244 0.0054544243 -0.0019718991 0.0024779481 -381.03712 0 609300 -381.03712 -381.03712 0.0011197158 0.0009656618 0.0014921157 0.00090136995 -381.03712 0 609363 -381.03712 -381.03712 -2.5364298e-08 -4.2537005e-07 1.3234419e-05 -1.2885142e-05 -381.03712 0 Loop time of 0.534011 on 1 procs for 576 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.813740216 -381.037117497 -381.037117497 Force two-norm initial, final = 4.26005 2.91083e-08 Force max component initial, final = 2.75539 1.68584e-08 Final line search alpha, max atom move = 1 1.68584e-08 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4635 | 0.4635 | 0.4635 | 0.0 | 86.80 Neigh | 0.018976 | 0.018976 | 0.018976 | 0.0 | 3.55 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 2.11 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.11 Other | | 0.03955 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609363 -381.37937 -381.37937 -2472.2596 -3409.1767 -2270.6267 -1736.9753 -381.37937 0 609400 -381.8477 -381.8477 2739.2891 235.86666 4365.3981 3616.6026 -381.8477 0 609500 -384.52425 -384.52425 226.81832 516.19814 -25.840863 190.09769 -384.52425 0 609600 -384.53323 -384.53323 -5.0849692 -7.3072109 -4.1276996 -3.8199971 -384.53323 0 609700 -384.53324 -384.53324 0.0010233158 -0.013868934 -0.016895347 0.033834228 -384.53324 0 609757 -384.53324 -384.53324 -1.8398801e-05 -1.9798764e-05 -1.4584232e-05 -2.0813406e-05 -384.53324 0 Loop time of 0.355187 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.379371326 -384.533235246 -384.533235246 Force two-norm initial, final = 5.72534 7.02499e-08 Force max component initial, final = 4.33994 2.64854e-08 Final line search alpha, max atom move = 1 2.64854e-08 Iterations, force evaluations = 394 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3216 | 0.3216 | 0.3216 | 0.0 | 90.54 Neigh | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.25 Comm | 0.0067923 | 0.0067923 | 0.0067923 | 0.0 | 1.91 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.12 Other | | 0.02541 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15248 ave 15248 max 15248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15248 Ave neighs/atom = 131.448 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609757 -384.65831 -384.65831 -1326.8699 -1678.2898 -1485.3037 -817.01622 -384.65831 0 609800 -384.73082 -384.73082 -466.18308 -86.540142 -859.66631 -452.34278 -384.73082 0 609900 -384.73488 -384.73488 -1.58319 -1.52844 -1.0292926 -2.1918373 -384.73488 0 610000 -384.73489 -384.73489 0.48864568 0.7347037 0.28501257 0.44622076 -384.73489 0 610100 -384.73489 -384.73489 0.35374351 0.5122699 0.15824502 0.39071561 -384.73489 0 610200 -384.73489 -384.73489 -0.0092736675 -0.010333048 -0.019125691 0.0016377364 -384.73489 0 610300 -384.73489 -384.73489 -3.0359196e-05 -4.1564384e-05 -2.1717073e-05 -2.7796131e-05 -384.73489 0 610400 -384.73489 -384.73489 -5.7446061e-08 -3.0135807e-07 9.5275972e-08 3.3743916e-08 -384.73489 0 610500 -384.73489 -384.73489 -8.1909658e-08 -3.1612167e-08 -2.235424e-08 -1.9176257e-07 -384.73489 0 610530 -384.73489 -384.73489 1.1108518e-08 3.3625332e-09 -5.0787104e-10 3.0470893e-08 -384.73489 0 Loop time of 0.704147 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.658311222 -384.734888246 -384.734888246 Force two-norm initial, final = 3.04865 3.8142e-11 Force max component initial, final = 2.07809 3.76569e-11 Final line search alpha, max atom move = 1 3.76569e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63854 | 0.63854 | 0.63854 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 1.93 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.11 Other | | 0.05107 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610530 -384.76416 -384.76416 -815.57874 -1010.9472 -729.01724 -706.77182 -384.76416 0 610600 -384.81379 -384.81379 -96.90391 -101.34958 -146.56826 -42.793892 -384.81379 0 610700 -384.81426 -384.81426 -9.7387867 -18.658415 -15.190662 4.6327162 -384.81426 0 610800 -384.81426 -384.81426 5.6942008e-05 -7.1660615e-05 0.00020439365 3.8092988e-05 -384.81426 0 610900 -384.81426 -384.81426 -3.203487e-07 -3.2103634e-07 -3.6635895e-07 -2.7365079e-07 -384.81426 0 611000 -384.81426 -384.81426 -1.5654196e-09 -2.4539262e-09 4.3515715e-09 -6.5939041e-09 -384.81426 0 611044 -384.81426 -384.81426 2.6253465e-09 6.1914711e-09 5.8227485e-09 -4.13818e-09 -384.81426 0 Loop time of 0.461976 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.764164628 -384.814262557 -384.814262557 Force two-norm initial, final = 1.8737 1.18405e-11 Force max component initial, final = 1.24983 7.65407e-12 Final line search alpha, max atom move = 1 7.65407e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41806 | 0.41806 | 0.41806 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090289 | 0.0090289 | 0.0090289 | 0.0 | 1.95 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.13 Other | | 0.03422 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611044 -384.83927 -384.83927 -1092.4 -1253.6205 -577.41637 -1446.1631 -384.83927 0 611100 -384.90426 -384.90426 41.897033 151.59573 205.3106 -231.21523 -384.90426 0 611200 -384.90788 -384.90788 1.2480136 -5.3378327 -4.6611332 13.743007 -384.90788 0 611300 -384.90789 -384.90789 0.094421091 0.16929344 0.014715102 0.099254733 -384.90789 0 611400 -384.90789 -384.90789 -0.00033645587 -0.0073227835 0.0030254024 0.0032880134 -384.90789 0 611500 -384.90789 -384.90789 -5.1227527e-06 2.518422e-05 -2.5230505e-05 -1.5321973e-05 -384.90789 0 611600 -384.90789 -384.90789 -2.2523818e-08 -1.9968274e-08 1.1963582e-08 -5.9566763e-08 -384.90789 0 611661 -384.90789 -384.90789 -4.3091753e-09 -5.8684599e-09 -6.1224871e-10 -6.4468173e-09 -384.90789 0 Loop time of 0.569526 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.8392695 -384.907886249 -384.907886249 Force two-norm initial, final = 2.55221 1.10754e-11 Force max component initial, final = 1.78606 7.9539e-12 Final line search alpha, max atom move = 1 7.9539e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51498 | 0.51498 | 0.51498 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011307 | 0.011307 | 0.011307 | 0.0 | 1.99 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.12 Other | | 0.04244 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611661 -385.01275 -385.01275 275.23807 504.581 249.64656 71.486664 -385.01275 0 611700 -385.06274 -385.06274 75.767322 87.535064 59.665759 80.101143 -385.06274 0 611800 -385.06772 -385.06772 -98.733646 -161.20284 -75.972313 -59.025788 -385.06772 0 611900 -385.06779 -385.06779 0.29753039 0.57946981 0.54943006 -0.23630869 -385.06779 0 612000 -385.06779 -385.06779 0.06110951 0.037116992 0.03636735 0.10984419 -385.06779 0 612072 -385.06779 -385.06779 0.0014689896 0.0010477426 0.0031138949 0.00024533115 -385.06779 0 Loop time of 0.376405 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.012751196 -385.067788942 -385.067788942 Force two-norm initial, final = 0.933832 4.24632e-06 Force max component initial, final = 0.622326 3.84469e-06 Final line search alpha, max atom move = 1 3.84469e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34097 | 0.34097 | 0.34097 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073798 | 0.0073798 | 0.0073798 | 0.0 | 1.96 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.12 Other | | 0.02754 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612072 -385.20183 -385.20183 -685.44495 -371.3026 -129.05936 -1555.9729 -385.20183 0 612100 -385.2452 -385.2452 89.859727 136.35188 301.18484 -167.95754 -385.2452 0 612200 -385.24807 -385.24807 -1.4409342 -2.3952042 1.2920147 -3.2196132 -385.24807 0 612300 -385.24808 -385.24808 0.072163283 0.11944678 0.020760735 0.076282329 -385.24808 0 612400 -385.24808 -385.24808 0.0041896752 -0.0088286538 -0.0059647953 0.027362475 -385.24808 0 612500 -385.24808 -385.24808 -0.00048978863 -0.00048985416 -0.00048809766 -0.00049141408 -385.24808 0 612600 -385.24808 -385.24808 2.5782468e-08 4.5492038e-07 -2.3738994e-07 -1.4018303e-07 -385.24808 0 612668 -385.24808 -385.24808 -2.7355359e-10 -2.4009177e-09 1.390991e-09 1.8926594e-10 -385.24808 0 Loop time of 0.561343 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.201829319 -385.24807651 -385.24807651 Force two-norm initial, final = 2.07224 6.26862e-12 Force max component initial, final = 1.92072 2.96084e-12 Final line search alpha, max atom move = 1 2.96084e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50784 | 0.50784 | 0.50784 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0104 | 0.0104 | 0.0104 | 0.0 | 1.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.11 Other | | 0.04239 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612668 -385.36955 -385.36955 -282.52817 834.56936 -43.251146 -1638.9027 -385.36955 0 612700 -385.40757 -385.40757 -44.021348 58.678776 -83.410954 -107.33186 -385.40757 0 612800 -385.40974 -385.40974 -0.47149055 -0.26927456 3.2068137 -4.3520108 -385.40974 0 612900 -385.40975 -385.40975 0.0045983025 0.0037356762 0.0052099798 0.0048492514 -385.40975 0 613000 -385.40975 -385.40975 2.48198e-05 3.3946913e-05 2.2489858e-05 1.8022627e-05 -385.40975 0 613090 -385.40975 -385.40975 -2.0174679e-09 6.8109714e-10 -1.3054356e-08 6.3208554e-09 -385.40975 0 Loop time of 0.375831 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.369545244 -385.409753795 -385.409753795 Force two-norm initial, final = 2.32479 2.23526e-11 Force max component initial, final = 2.0208 1.60744e-11 Final line search alpha, max atom move = 1 1.60744e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33917 | 0.33917 | 0.33917 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080204 | 0.0080204 | 0.0080204 | 0.0 | 2.13 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.12 Other | | 0.0281 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613090 -385.24002 -385.24002 928.03504 3841.7756 -260.93117 -796.73927 -385.24002 0 613100 -385.264 -385.264 411.59683 644.37699 479.86632 110.54717 -385.264 0 613200 -385.26676 -385.26676 1.1668742 1.8767858 0.77522684 0.84860999 -385.26676 0 613300 -385.26676 -385.26676 -0.0076807042 -0.023939201 0.05140637 -0.050509282 -385.26676 0 613400 -385.26676 -385.26676 -0.00015593133 0.00043525404 -0.0014450357 0.00054198763 -385.26676 0 613500 -385.26676 -385.26676 -4.0957908e-09 -1.8167781e-08 1.4925582e-08 -9.0451739e-09 -385.26676 0 613570 -385.26676 -385.26676 1.4592405e-10 4.7076778e-10 1.9138595e-09 -1.9468552e-09 -385.26676 0 Loop time of 0.432588 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.240018611 -385.266759958 -385.266759958 Force two-norm initial, final = 4.85791 4.21312e-12 Force max component initial, final = 4.73241 2.40524e-12 Final line search alpha, max atom move = 1 2.40524e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39153 | 0.39153 | 0.39153 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083411 | 0.0083411 | 0.0083411 | 0.0 | 1.93 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.12 Other | | 0.03208 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613570 -384.33004 -384.33004 1542.5925 6656.1146 -779.93245 -1248.4046 -384.33004 0 613600 -384.42786 -384.42786 161.77729 161.54755 128.39432 195.38998 -384.42786 0 613700 -384.9115 -384.9115 -730.44422 -830.93358 -957.758 -402.64109 -384.9115 0 613800 -384.91703 -384.91703 11.93045 9.0021578 14.242705 12.546489 -384.91703 0 613900 -384.91706 -384.91706 -0.21761158 -1.0707323 -0.12437589 0.54227344 -384.91706 0 614000 -384.91706 -384.91706 0.013802664 0.013778968 -0.0052304903 0.032859514 -384.91706 0 614100 -384.91706 -384.91706 -0.00079840997 -0.00048296313 -0.0012206408 -0.00069162603 -384.91706 0 614149 -384.91706 -384.91706 2.7431995e-05 4.765835e-05 4.8512663e-05 -1.3875029e-05 -384.91706 0 Loop time of 0.527641 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.33004165 -384.917059656 -384.917059656 Force two-norm initial, final = 8.4166 8.49943e-08 Force max component initial, final = 8.20261 5.9262e-08 Final line search alpha, max atom move = 1 5.9262e-08 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47746 | 0.47746 | 0.47746 | 0.0 | 90.49 Neigh | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.08 Comm | 0.010317 | 0.010317 | 0.010317 | 0.0 | 1.96 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.12 Other | | 0.03868 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15360 ave 15360 max 15360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15360 Ave neighs/atom = 132.414 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614149 -382.81114 -382.81114 3604.5851 11312.807 -1158.5329 659.48113 -382.81114 0 614200 -383.62949 -383.62949 75.184341 78.473406 67.535337 79.544279 -383.62949 0 614300 -383.66068 -383.66068 129.4029 80.719048 268.94161 38.548056 -383.66068 0 614400 -383.66123 -383.66123 -0.40392996 -0.39190721 -0.38392851 -0.43595416 -383.66123 0 614500 -383.66123 -383.66123 -0.091501137 -0.076555627 -0.13913992 -0.058807862 -383.66123 0 614600 -383.66123 -383.66123 -4.2435491e-05 4.4940531e-05 5.7560163e-05 -0.00022980717 -383.66123 0 614700 -383.66123 -383.66123 2.9523485e-06 -1.9305193e-06 7.5320868e-06 3.255478e-06 -383.66123 0 614800 -383.66123 -383.66123 -1.1528815e-08 -7.1551521e-09 1.6489195e-08 -4.3920488e-08 -383.66123 0 614900 -383.66123 -383.66123 -3.0273002e-09 -2.8202888e-09 -2.3283676e-09 -3.9332442e-09 -383.66123 0 614993 -383.66123 -383.66123 3.7261687e-09 4.6414597e-09 6.1963034e-09 3.4074307e-10 -383.66123 0 Loop time of 0.796436 on 1 procs for 844 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.811137853 -383.661231155 -383.661231155 Force two-norm initial, final = 14.0354 9.92242e-12 Force max component initial, final = 13.7874 7.61233e-12 Final line search alpha, max atom move = 1 7.61233e-12 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70017 | 0.70017 | 0.70017 | 0.0 | 87.91 Neigh | 0.021739 | 0.021739 | 0.021739 | 0.0 | 2.73 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 2.01 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.12 Other | | 0.05744 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614993 -381.54759 -381.54759 4191.5523 8399.1917 -1263.1804 5438.6455 -381.54759 0 615000 -382.17134 -382.17134 -351.71443 -561.45556 62.270647 -555.95838 -382.17134 0 615100 -382.49187 -382.49187 16.912984 33.065829 72.694705 -55.021582 -382.49187 0 615200 -382.49311 -382.49311 -5.9013353 -4.0999062 2.0491053 -15.653205 -382.49311 0 615300 -382.49311 -382.49311 -0.046386339 -0.081346945 0.059555553 -0.11736763 -382.49311 0 615400 -382.49311 -382.49311 0.00073263265 0.00075247806 0.00074436946 0.00070105042 -382.49311 0 615500 -382.49311 -382.49311 3.0369908e-08 1.4769099e-08 3.3228394e-08 4.311223e-08 -382.49311 0 615580 -382.49311 -382.49311 9.2021337e-09 1.6436751e-08 4.2833478e-09 6.8863025e-09 -382.49311 0 Loop time of 0.549831 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.547594456 -382.493113917 -382.493113917 Force two-norm initial, final = 12.9442 2.29013e-11 Force max component initial, final = 10.309 2.04362e-11 Final line search alpha, max atom move = 1 2.04362e-11 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49909 | 0.49909 | 0.49909 | 0.0 | 90.77 Neigh | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.06 Comm | 0.010506 | 0.010506 | 0.010506 | 0.0 | 1.91 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.11 Other | | 0.03917 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15224 ave 15224 max 15224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15224 Ave neighs/atom = 131.241 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615580 -380.93297 -380.93297 3326.1593 4004.7474 -950.72248 6924.453 -380.93297 0 615600 -381.51703 -381.51703 212.32329 2079.7516 -1291.1763 -151.60544 -381.51703 0 615700 -381.76664 -381.76664 8.2950135 204.24478 -131.79433 -47.565414 -381.76664 0 615800 -381.76841 -381.76841 1.7458829 -29.655802 -28.797114 63.690565 -381.76841 0 615900 -381.76864 -381.76864 -5.8749629 -2.8230025 -8.5104132 -6.2914731 -381.76864 0 616000 -381.76864 -381.76864 0.012804402 0.035033378 -0.014115374 0.017495203 -381.76864 0 616035 -381.76864 -381.76864 -0.0081921579 -0.018284442 -0.0027878358 -0.003504196 -381.76864 0 Loop time of 0.421009 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.932969474 -381.768636472 -381.768636472 Force two-norm initial, final = 10.6187 2.49399e-05 Force max component initial, final = 8.57531 2.31497e-05 Final line search alpha, max atom move = 1 2.31497e-05 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37414 | 0.37414 | 0.37414 | 0.0 | 88.87 Neigh | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.31 Comm | 0.0081224 | 0.0081224 | 0.0081224 | 0.0 | 1.93 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.11 Other | | 0.03687 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 15052 ave 15052 max 15052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15052 Ave neighs/atom = 129.759 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616035 -381.753 -381.753 37.720356 22.688858 -48.712563 139.18477 -381.753 0 616100 -381.75341 -381.75341 -5.1888349 -4.2061529 -2.4969274 -8.8634244 -381.75341 0 616200 -381.75342 -381.75342 -0.57266642 -0.80040685 0.25141295 -1.1690054 -381.75342 0 616300 -381.75342 -381.75342 -0.01712538 -0.010676 -0.002232059 -0.038468082 -381.75342 0 616357 -381.75342 -381.75342 0.0076931626 0.021193549 -0.0076792277 0.0095651663 -381.75342 0 Loop time of 0.281455 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.752997744 -381.753422801 -381.753422801 Force two-norm initial, final = 0.194434 3.10709e-05 Force max component initial, final = 0.175105 2.66669e-05 Final line search alpha, max atom move = 1 2.66669e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25415 | 0.25415 | 0.25415 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056331 | 0.0056331 | 0.0056331 | 0.0 | 2.00 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.13 Other | | 0.02126 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14996 ave 14996 max 14996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14996 Ave neighs/atom = 129.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616357 -381.17543 -381.17543 2160.0818 2692.1415 -660.41946 4448.5234 -381.17543 0 616400 -381.40429 -381.40429 689.6059 1838.9059 155.05038 74.861454 -381.40429 0 616500 -381.47824 -381.47824 239.19104 365.96949 -69.014976 420.61862 -381.47824 0 616600 -381.49481 -381.49481 8.1238562 -6.0030458 -25.268917 55.643532 -381.49481 0 616700 -381.49534 -381.49534 -2.776704 0.7803055 -12.442361 3.3319438 -381.49534 0 616800 -381.49536 -381.49536 0.64678206 0.78063989 -1.0047786 2.1644849 -381.49536 0 616900 -381.49536 -381.49536 0.10038382 0.16461893 0.21052664 -0.073994113 -381.49536 0 617000 -381.49536 -381.49536 0.031714168 0.0076032983 0.068747311 0.018791894 -381.49536 0 617100 -381.49536 -381.49536 0.001169472 0.00090213585 0.0012991591 0.0013071209 -381.49536 0 617200 -381.49536 -381.49536 2.0091271e-07 2.903773e-07 1.3115277e-07 1.8120807e-07 -381.49536 0 617241 -381.49536 -381.49536 -4.2242458e-09 -8.2547579e-09 -7.143367e-09 2.7253873e-09 -381.49536 0 Loop time of 0.817489 on 1 procs for 884 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.175426695 -381.495356343 -381.495356343 Force two-norm initial, final = 6.91359 1.43779e-11 Force max component initial, final = 5.59728 1.0499e-11 Final line search alpha, max atom move = 1 1.0499e-11 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71296 | 0.71296 | 0.71296 | 0.0 | 87.21 Neigh | 0.026244 | 0.026244 | 0.026244 | 0.0 | 3.21 Comm | 0.017246 | 0.017246 | 0.017246 | 0.0 | 2.11 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.12 Other | | 0.0599 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617241 -381.23471 -381.23471 925.8357 393.59336 -279.68277 2663.5965 -381.23471 0 617300 -381.32799 -381.32799 -65.963699 -80.69138 -59.142684 -58.057034 -381.32799 0 617400 -381.33128 -381.33128 4.4881447 21.751564 -14.123421 5.8362912 -381.33128 0 617500 -381.3313 -381.3313 -1.0101176 -1.7003611 1.3777445 -2.7077361 -381.3313 0 617600 -381.3313 -381.3313 -0.029242802 -0.07978088 0.0082163393 -0.016163865 -381.3313 0 617700 -381.3313 -381.3313 0.00021882363 -0.00038197401 -0.00087887732 0.0019173222 -381.3313 0 617800 -381.3313 -381.3313 -2.9452861e-05 -4.0709754e-05 -2.6673081e-05 -2.0975749e-05 -381.3313 0 617900 -381.3313 -381.3313 1.9903461e-08 2.5972903e-08 1.6724917e-08 1.7012565e-08 -381.3313 0 617910 -381.3313 -381.3313 -1.457439e-08 -2.5231401e-08 -2.73124e-09 -1.576053e-08 -381.3313 0 Loop time of 0.618034 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.234714845 -381.331297851 -381.331297851 Force two-norm initial, final = 3.67639 3.82138e-11 Force max component initial, final = 3.38438 3.21623e-11 Final line search alpha, max atom move = 1 3.21623e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55925 | 0.55925 | 0.55925 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012248 | 0.012248 | 0.012248 | 0.0 | 1.98 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.12 Other | | 0.04567 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617910 -381.11121 -381.11121 1002.9703 507.85368 -135.17341 2636.2306 -381.11121 0 618000 -381.1855 -381.1855 109.17753 23.319095 239.65244 64.561064 -381.1855 0 618100 -381.18567 -381.18567 -0.24444874 -3.633184 -0.033481174 2.933319 -381.18567 0 618200 -381.18567 -381.18567 1.0429447 1.3770761 1.3396742 0.41208373 -381.18567 0 618300 -381.18567 -381.18567 -0.015508761 -0.03644169 -0.068227097 0.058142503 -381.18567 0 618309 -381.18567 -381.18567 -0.014016209 -0.023024442 -0.030373427 0.011349242 -381.18567 0 Loop time of 0.342557 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.111207827 -381.185670188 -381.185670188 Force two-norm initial, final = 3.59665 6.34641e-05 Force max component initial, final = 3.36059 3.88435e-05 Final line search alpha, max atom move = 1 3.88435e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30884 | 0.30884 | 0.30884 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071561 | 0.0071561 | 0.0071561 | 0.0 | 2.09 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.12 Other | | 0.02605 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618309 -381.04219 -381.04219 877.48739 381.94201 199.02127 2051.4989 -381.04219 0 618400 -381.08195 -381.08195 -40.025673 -55.039493 -32.323598 -32.713929 -381.08195 0 618500 -381.08199 -381.08199 -0.43022948 -0.71894875 -0.07576838 -0.49597131 -381.08199 0 618600 -381.08199 -381.08199 4.0937208e-05 0.00022601471 0.00031850534 -0.00042170843 -381.08199 0 618700 -381.08199 -381.08199 3.4419666e-07 -4.9247644e-07 1.1439049e-06 3.8116151e-07 -381.08199 0 618800 -381.08199 -381.08199 2.1337199e-10 3.4647709e-09 -1.4333601e-09 -1.3912948e-09 -381.08199 0 618810 -381.08199 -381.08199 2.2681247e-09 4.4838644e-10 3.2556675e-09 3.1003202e-09 -381.08199 0 Loop time of 0.453575 on 1 procs for 501 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.042194169 -381.081986487 -381.081986487 Force two-norm initial, final = 2.80539 6.1024e-12 Force max component initial, final = 2.62359 4.17292e-12 Final line search alpha, max atom move = 1 4.17292e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40667 | 0.40667 | 0.40667 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011825 | 0.011825 | 0.011825 | 0.0 | 2.61 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.12 Other | | 0.03445 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618810 -381.00252 -381.00252 369.72129 141.8632 15.636052 951.66463 -381.00252 0 618900 -381.01478 -381.01478 -16.519206 0.51572182 -41.712469 -8.3608704 -381.01478 0 619000 -381.01487 -381.01487 1.4597345 9.443696 -2.3846894 -2.679803 -381.01487 0 619100 -381.01487 -381.01487 0.048306941 0.15175119 -0.052354839 0.045524476 -381.01487 0 619200 -381.01487 -381.01487 0.0025095301 0.0030973462 0.002087286 0.0023439582 -381.01487 0 619300 -381.01487 -381.01487 -7.2238857e-06 -2.9135217e-05 -4.3715535e-05 5.1179095e-05 -381.01487 0 619400 -381.01487 -381.01487 -1.0542905e-07 -2.4482228e-07 2.6369433e-07 -3.351592e-07 -381.01487 0 619500 -381.01487 -381.01487 1.3266548e-08 1.8630886e-08 1.1449701e-08 9.7190556e-09 -381.01487 0 619524 -381.01487 -381.01487 -1.2598041e-09 -2.202996e-09 -3.6598434e-09 2.0834271e-09 -381.01487 0 Loop time of 0.654306 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.002518659 -381.014871156 -381.014871156 Force two-norm initial, final = 1.32839 6.76951e-12 Force max component initial, final = 1.22006 4.69697e-12 Final line search alpha, max atom move = 1 4.69697e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58977 | 0.58977 | 0.58977 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013777 | 0.013777 | 0.013777 | 0.0 | 2.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.12 Other | | 0.04982 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619524 -380.94151 -380.94151 416.73745 393.03261 80.799651 776.38009 -380.94151 0 619600 -380.94837 -380.94837 -3.3949952 -3.027561 0.5604116 -7.7178362 -380.94837 0 619700 -380.94841 -380.94841 -0.77909999 -1.8814477 -0.08123666 -0.37461565 -380.94841 0 619800 -380.94841 -380.94841 -0.58986303 -1.2453885 -0.58809429 0.063893697 -380.94841 0 619900 -380.94841 -380.94841 -0.13050166 0.46414181 -0.28176628 -0.5738805 -380.94841 0 620000 -380.94841 -380.94841 -0.00099884079 0.0033379951 -0.0061220582 -0.00021245927 -380.94841 0 620031 -380.94841 -380.94841 0.00080873811 0.00069149498 0.00072240289 0.0010123164 -380.94841 0 Loop time of 0.456512 on 1 procs for 507 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.941514587 -380.948413428 -380.948413428 Force two-norm initial, final = 1.16477 1.83623e-06 Force max component initial, final = 0.996444 1.29957e-06 Final line search alpha, max atom move = 1 1.29957e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41217 | 0.41217 | 0.41217 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090966 | 0.0090966 | 0.0090966 | 0.0 | 1.99 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.12 Other | | 0.03459 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620031 -380.87594 -380.87594 341.69888 305.27019 248.58159 471.24486 -380.87594 0 620100 -380.87905 -380.87905 -16.056485 10.855794 -64.395945 5.3706968 -380.87905 0 620200 -380.87928 -380.87928 0.6666636 -1.4056115 3.0182793 0.38732296 -380.87928 0 620300 -380.87928 -380.87928 -0.19075952 -0.12027824 -0.40796012 -0.044040208 -380.87928 0 620400 -380.87928 -380.87928 -0.01987994 -0.04031133 -0.055437763 0.036109273 -380.87928 0 620500 -380.87928 -380.87928 -0.01553172 -0.011271758 -0.027239451 -0.0080839491 -380.87928 0 620513 -380.87928 -380.87928 -0.019781938 -0.018384708 -0.0096089669 -0.031352139 -380.87928 0 Loop time of 0.43679 on 1 procs for 482 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.875937468 -380.879279809 -380.879279809 Force two-norm initial, final = 0.796265 5.03194e-05 Force max component initial, final = 0.605402 4.02814e-05 Final line search alpha, max atom move = 1 4.02814e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3898 | 0.3898 | 0.3898 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086713 | 0.0086713 | 0.0086713 | 0.0 | 1.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.0377 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620513 -380.83654 -380.83654 487.87056 745.46756 328.62717 389.51697 -380.83654 0 620600 -380.83951 -380.83951 -0.59800631 2.6762006 -1.5868817 -2.8833379 -380.83951 0 620700 -380.83957 -380.83957 -0.44510204 -1.17209 -2.0338945 1.8706784 -380.83957 0 620800 -380.83957 -380.83957 -0.26695299 1.136586 -0.70341578 -1.2340292 -380.83957 0 620900 -380.83957 -380.83957 -0.077904214 -0.39008659 0.27160197 -0.11522802 -380.83957 0 621000 -380.83957 -380.83957 -0.00035413957 0.0034106399 0.00087169049 -0.0053447491 -380.83957 0 621100 -380.83957 -380.83957 7.2400286e-05 0.00010922356 7.515011e-05 3.2827186e-05 -380.83957 0 621114 -380.83957 -380.83957 2.011066e-05 3.7648964e-05 5.390078e-05 -3.1217765e-05 -380.83957 0 Loop time of 0.536018 on 1 procs for 601 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.8365448 -380.839572393 -380.839572393 Force two-norm initial, final = 1.16946 1.09224e-07 Force max component initial, final = 0.958443 6.93591e-08 Final line search alpha, max atom move = 1 6.93591e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47944 | 0.47944 | 0.47944 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 2.77 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.13 Other | | 0.04092 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621114 -380.82334 -380.82334 132.58387 299.03812 321.06828 -222.35479 -380.82334 0 621200 -380.82947 -380.82947 2.6086772 -11.622856 3.3439055 16.104982 -380.82947 0 621300 -380.8295 -380.8295 -0.36082074 -0.5374294 -0.18538094 -0.35965187 -380.8295 0 621400 -380.8295 -380.8295 -0.30263365 -0.49331347 -0.36767392 -0.046913571 -380.8295 0 621500 -380.8295 -380.8295 -0.093005515 -0.054316124 -0.10889446 -0.11580596 -380.8295 0 621600 -380.8295 -380.8295 1.7615455e-05 4.985925e-05 7.3258427e-06 -4.3387272e-06 -380.8295 0 621700 -380.8295 -380.8295 3.8995898e-07 5.3731309e-07 3.01719e-07 3.3084484e-07 -380.8295 0 621777 -380.8295 -380.8295 -7.4697338e-09 -7.7848211e-09 -6.6955061e-09 -7.9288742e-09 -380.8295 0 Loop time of 0.577198 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.823340819 -380.829496479 -380.829496479 Force two-norm initial, final = 0.70389 1.71219e-11 Force max component initial, final = 0.413109 1.0204e-11 Final line search alpha, max atom move = 1 1.0204e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52087 | 0.52087 | 0.52087 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 2.03 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.14 Other | | 0.04365 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621777 -380.81666 -380.81666 -284.93464 -12.18643 153.75795 -996.37545 -380.81666 0 621800 -380.84118 -380.84118 -95.273583 -79.262994 -26.432149 -180.12561 -380.84118 0 621900 -380.95116 -380.95116 130.4422 109.19347 -98.784213 380.91735 -380.95116 0 622000 -380.95859 -380.95859 55.235619 142.49894 42.812425 -19.604508 -380.95859 0 622100 -380.95901 -380.95901 -1.3409562 0.17931136 -1.3637613 -2.8384187 -380.95901 0 622200 -380.95902 -380.95902 -0.96157531 -0.63494238 -0.93329191 -1.3164917 -380.95902 0 622300 -380.95902 -380.95902 -0.27132949 -0.48295962 -0.15750928 -0.17351958 -380.95902 0 622400 -380.95902 -380.95902 -0.057309369 -0.13807098 0.012148105 -0.046005234 -380.95902 0 622500 -380.95902 -380.95902 -0.00045809186 -0.0046246986 0.0033840333 -0.00013361025 -380.95902 0 622600 -380.95902 -380.95902 -1.5346306e-05 -1.673501e-05 -2.9933219e-05 6.2931146e-07 -380.95902 0 622700 -380.95902 -380.95902 -2.3836911e-08 -2.5325079e-08 -3.5315938e-08 -1.0869714e-08 -380.95902 0 622771 -380.95902 -380.95902 -1.4085998e-08 -1.6078353e-08 -1.6287972e-08 -9.8916707e-09 -380.95902 0 Loop time of 0.9234 on 1 procs for 994 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.816658299 -380.959024312 -380.959024312 Force two-norm initial, final = 1.37934 3.19543e-11 Force max component initial, final = 1.28164 2.07926e-11 Final line search alpha, max atom move = 1 2.07926e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7974 | 0.7974 | 0.7974 | 0.0 | 86.35 Neigh | 0.031815 | 0.031815 | 0.031815 | 0.0 | 3.45 Comm | 0.019924 | 0.019924 | 0.019924 | 0.0 | 2.16 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.13 Other | | 0.07291 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2232 ave 2232 max 2232 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 80 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622771 -381.23764 -381.23764 -1018.5613 -390.39537 -37.149282 -2628.1393 -381.23764 0 622800 -381.31441 -381.31441 -35.869201 229.60359 -317.47254 -19.738653 -381.31441 0 622900 -381.31937 -381.31937 1.9331859 10.651693 -7.0831325 2.2309972 -381.31937 0 623000 -381.31939 -381.31939 1.0588961 1.8064747 -0.14863019 1.5188439 -381.31939 0 623100 -381.31939 -381.31939 0.064424075 -0.0034390928 -0.19387592 0.39058724 -381.31939 0 623200 -381.31939 -381.31939 -0.0044360619 -0.0034897415 -0.010664369 0.00084592492 -381.31939 0 623209 -381.31939 -381.31939 -0.00012272016 -0.00026219825 0.00019299332 -0.00029895555 -381.31939 0 Loop time of 0.388077 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.237636665 -381.3193901 -381.3193901 Force two-norm initial, final = 3.52787 9.25145e-07 Force max component initial, final = 3.34968 3.8101e-07 Final line search alpha, max atom move = 1 3.8101e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34975 | 0.34975 | 0.34975 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079498 | 0.0079498 | 0.0079498 | 0.0 | 2.05 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.13 Other | | 0.02978 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623209 -381.62984 -381.62984 -813.70833 -361.67655 132.57299 -2212.0214 -381.62984 0 623300 -381.70287 -381.70287 -5.3703681 -46.795657 31.301199 -0.61664607 -381.70287 0 623400 -381.7029 -381.7029 0.22736775 0.36861686 0.1611826 0.15230378 -381.7029 0 623500 -381.7029 -381.7029 0.00013708831 -0.00078277946 0.00063740746 0.00055663693 -381.7029 0 623600 -381.7029 -381.7029 -6.2731134e-07 -4.8355486e-07 -4.0261814e-07 -9.9576102e-07 -381.7029 0 623694 -381.7029 -381.7029 6.8177733e-09 6.6506132e-09 4.8118965e-09 8.9908101e-09 -381.7029 0 Loop time of 0.43174 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.629842434 -381.702896414 -381.702896414 Force two-norm initial, final = 3.0221 1.56718e-11 Force max component initial, final = 2.81016 1.14227e-11 Final line search alpha, max atom move = 1 1.14227e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.389 | 0.389 | 0.389 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089879 | 0.0089879 | 0.0089879 | 0.0 | 2.08 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.13 Other | | 0.03311 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623694 -381.98016 -381.98016 -1137.3819 -1443.1809 147.49 -2116.4548 -381.98016 0 623700 -382.05499 -382.05499 377.7112 771.38466 100.58875 261.16018 -382.05499 0 623800 -382.08865 -382.08865 -55.24489 3.9986292 -86.740812 -82.992486 -382.08865 0 623900 -382.08954 -382.08954 7.6515436 10.304811 12.019037 0.63078199 -382.08954 0 624000 -382.08959 -382.08959 -0.15151647 -0.58171084 0.15754849 -0.030387059 -382.08959 0 624100 -382.08959 -382.08959 0.013871236 0.027067756 0.0047047487 0.009841203 -382.08959 0 624200 -382.08959 -382.08959 0.00036061448 -5.0806389e-08 0.00031496829 0.00076692595 -382.08959 0 624300 -382.08959 -382.08959 7.9005365e-07 2.5384041e-06 -1.6648255e-06 1.4965824e-06 -382.08959 0 624322 -382.08959 -382.08959 1.3119272e-07 -1.4791442e-07 1.6026714e-07 3.8122545e-07 -382.08959 0 Loop time of 0.578145 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.98015847 -382.089587273 -382.089587273 Force two-norm initial, final = 3.42559 6.25864e-10 Force max component initial, final = 2.68204 4.8275e-10 Final line search alpha, max atom move = 1 4.8275e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51854 | 0.51854 | 0.51854 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012033 | 0.012033 | 0.012033 | 0.0 | 2.08 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.13 Other | | 0.04671 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14952 ave 14952 max 14952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14952 Ave neighs/atom = 128.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624322 -382.40163 -382.40163 -1404.8464 -1610.0602 -77.305734 -2527.1733 -382.40163 0 624400 -382.59696 -382.59696 -68.155856 -103.97787 -21.298084 -79.191615 -382.59696 0 624500 -382.65035 -382.65035 6.2869708 182.05238 -200.69286 37.501388 -382.65035 0 624600 -382.65473 -382.65473 -27.360808 1.7888655 -22.925989 -60.9453 -382.65473 0 624700 -382.6549 -382.6549 7.2037541 -12.650207 11.509335 22.752135 -382.6549 0 624800 -382.65492 -382.65492 1.1613608 -0.32834491 1.0041468 2.8082805 -382.65492 0 624900 -382.65492 -382.65492 0.40729183 0.1173172 0.40980368 0.69475461 -382.65492 0 625000 -382.65492 -382.65492 0.016015 0.00046511774 0.017548474 0.030031407 -382.65492 0 625100 -382.65492 -382.65492 -4.3357225e-08 9.8056133e-07 -7.1505356e-07 -3.9557945e-07 -382.65492 0 625198 -382.65492 -382.65492 1.98695e-09 1.9328003e-09 4.2465065e-10 3.6033991e-09 -382.65492 0 Loop time of 0.82459 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.401627176 -382.654916445 -382.654916445 Force two-norm initial, final = 3.93648 6.81281e-12 Force max component initial, final = 3.18843 4.55866e-12 Final line search alpha, max atom move = 1 4.55866e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74244 | 0.74244 | 0.74244 | 0.0 | 90.04 Neigh | 0.0043099 | 0.0043099 | 0.0043099 | 0.0 | 0.52 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 1.95 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.11 Other | | 0.06066 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2239 ave 2239 max 2239 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: 15284 ave 15284 max 15284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15284 Ave neighs/atom = 131.759 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625198 -383.24576 -383.24576 -1887.6792 -2838.0297 210.87283 -3035.8808 -383.24576 0 625200 -383.2555 -383.2555 -403.22004 -215.58735 -1163.9107 169.83796 -383.2555 0 625300 -383.62905 -383.62905 -621.4571 -940.98344 -344.68173 -578.70613 -383.62905 0 625400 -383.63238 -383.63238 -2.2688296 -2.7098215 -2.581168 -1.5154994 -383.63238 0 625500 -383.6324 -383.6324 1.564722 0.56346133 1.9094951 2.2212095 -383.6324 0 625600 -383.6324 -383.6324 0.13917161 0.11776823 0.12642724 0.17331936 -383.6324 0 625700 -383.6324 -383.6324 0.012937538 0.0082498829 -0.00024894825 0.030811679 -383.6324 0 625800 -383.6324 -383.6324 0.00099507409 7.3183319e-05 -0.0013667724 0.0042788113 -383.6324 0 625900 -383.6324 -383.6324 0.00013789327 0.00014554309 0.00013548569 0.00013265102 -383.6324 0 626000 -383.6324 -383.6324 -1.5902603e-08 -3.0192352e-08 1.2134965e-08 -2.9650423e-08 -383.6324 0 626004 -383.6324 -383.6324 -3.8003014e-09 -5.979773e-10 -4.1997127e-09 -6.6032143e-09 -383.6324 0 Loop time of 0.77094 on 1 procs for 806 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.245764665 -383.632397207 -383.632397207 Force two-norm initial, final = 5.37618 1.21398e-11 Force max component initial, final = 3.77926 8.23855e-12 Final line search alpha, max atom move = 1 8.23855e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67802 | 0.67802 | 0.67802 | 0.0 | 87.95 Neigh | 0.020285 | 0.020285 | 0.020285 | 0.0 | 2.63 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 2.19 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.11 Other | | 0.05472 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15356 ave 15356 max 15356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15356 Ave neighs/atom = 132.379 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626004 -384.2572 -384.2572 -2440.422 -3862.4596 -161.59816 -3297.2083 -384.2572 0 626100 -384.73404 -384.73404 6.3964366 226.98562 -136.40646 -71.389848 -384.73404 0 626200 -384.74343 -384.74343 3.628524 -1.1158145 1.9888458 10.012541 -384.74343 0 626300 -384.74353 -384.74353 0.071261276 0.12019201 -0.061437248 0.15502907 -384.74353 0 626400 -384.74353 -384.74353 -0.00014943273 -0.00021250547 -7.7605567e-05 -0.00015818715 -384.74353 0 626460 -384.74353 -384.74353 1.6118138e-08 -2.7437729e-08 3.4170414e-08 4.1621729e-08 -384.74353 0 Loop time of 0.430942 on 1 procs for 456 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.257202278 -384.743530735 -384.743530735 Force two-norm initial, final = 6.44475 8.87492e-11 Force max component initial, final = 4.7742 5.14971e-11 Final line search alpha, max atom move = 1 5.14971e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37362 | 0.37362 | 0.37362 | 0.0 | 86.70 Neigh | 0.016073 | 0.016073 | 0.016073 | 0.0 | 3.73 Comm | 0.0090396 | 0.0090396 | 0.0090396 | 0.0 | 2.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.12 Other | | 0.03161 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15296 ave 15296 max 15296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15296 Ave neighs/atom = 131.862 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626460 -385.47193 -385.47193 -1082.3075 -2881.3969 524.97738 -890.50289 -385.47193 0 626500 -385.6041 -385.6041 87.638854 -6.9429811 190.72591 79.133633 -385.6041 0 626600 -385.61308 -385.61308 -19.822675 2.8529448 -8.0282923 -54.292676 -385.61308 0 626700 -385.61322 -385.61322 0.034778413 -0.043908662 0.36221394 -0.21397004 -385.61322 0 626800 -385.61322 -385.61322 -4.8778624e-06 1.5479619e-05 -1.8137665e-05 -1.1975541e-05 -385.61322 0 626853 -385.61322 -385.61322 5.8041472e-07 1.1264083e-06 3.6495996e-07 2.4987588e-07 -385.61322 0 Loop time of 0.36482 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.471928904 -385.61321873 -385.61321873 Force two-norm initial, final = 3.87539 1.48291e-09 Force max component initial, final = 3.52922 1.37807e-09 Final line search alpha, max atom move = 1 1.37807e-09 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33116 | 0.33116 | 0.33116 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070529 | 0.0070529 | 0.0070529 | 0.0 | 1.93 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.12 Other | | 0.0261 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626853 -386.03512 -386.03512 -1123.5967 -2342.0415 -159.71685 -869.03187 -386.03512 0 626900 -386.10276 -386.10276 314.35009 135.53278 389.49392 418.02359 -386.10276 0 627000 -386.10797 -386.10797 -1.3855971 2.3237198 -6.5057405 0.025229413 -386.10797 0 627100 -386.10799 -386.10799 1.0016867 1.0581709 1.2664252 0.68046392 -386.10799 0 627200 -386.10799 -386.10799 -0.19311586 -0.17148242 -0.15691675 -0.2509484 -386.10799 0 627300 -386.10799 -386.10799 -0.0016254348 -0.0016431559 0.00060023592 -0.0038333845 -386.10799 0 627318 -386.10799 -386.10799 -0.00029366769 0.00032057065 -0.0008764502 -0.00032512352 -386.10799 0 Loop time of 0.422611 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.035124321 -386.107994554 -386.107994554 Force two-norm initial, final = 3.16088 2.64914e-06 Force max component initial, final = 2.85938 1.06573e-06 Final line search alpha, max atom move = 1 1.06573e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38361 | 0.38361 | 0.38361 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081153 | 0.0081153 | 0.0081153 | 0.0 | 1.92 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.15 Other | | 0.03014 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15316 ave 15316 max 15316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15316 Ave neighs/atom = 132.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627318 -386.39498 -386.39498 -2045.2761 -2956.5935 -1453.6006 -1725.6342 -386.39498 0 627400 -386.50027 -386.50027 -16.007396 -7.7340034 6.5180609 -46.806247 -386.50027 0 627500 -386.50113 -386.50113 -2.1819416 -5.1113838 -1.9518833 0.51744226 -386.50113 0 627600 -386.50113 -386.50113 -0.004536858 0.00037450702 -0.0087206718 -0.0052644093 -386.50113 0 627700 -386.50113 -386.50113 -1.2335047e-06 1.1586149e-06 -2.1726464e-06 -2.6864827e-06 -386.50113 0 627789 -386.50113 -386.50113 -5.5769283e-10 -9.0191135e-10 -3.4956443e-10 -4.2160272e-10 -386.50113 0 Loop time of 0.448223 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.394982749 -386.501131575 -386.501131575 Force two-norm initial, final = 4.63943 2.16313e-12 Force max component initial, final = 3.60004 1.09649e-12 Final line search alpha, max atom move = 1 1.09649e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40156 | 0.40156 | 0.40156 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010576 | 0.010576 | 0.010576 | 0.0 | 2.36 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.11 Other | | 0.03552 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 132.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627789 -386.78964 -386.78964 -2287.6458 -2640.4458 -1966.3759 -2256.1156 -386.78964 0 627800 -386.90753 -386.90753 123.25209 181.83688 179.93023 7.9891644 -386.90753 0 627900 -386.9327 -386.9327 -37.230852 -106.37891 -80.656485 75.342839 -386.9327 0 628000 -386.93318 -386.93318 -13.760934 -18.986351 -19.950528 -2.3459218 -386.93318 0 628100 -386.9332 -386.9332 0.12585985 0.52414527 -0.1426939 -0.0038718286 -386.9332 0 628200 -386.9332 -386.9332 6.204146e-05 1.2439141e-06 9.9708506e-05 8.5171959e-05 -386.9332 0 628289 -386.9332 -386.9332 -1.3561206e-09 -2.7830709e-09 -6.2366678e-10 -6.6162401e-10 -386.9332 0 Loop time of 0.451343 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.789635184 -386.933201074 -386.933201074 Force two-norm initial, final = 4.97226 4.24254e-12 Force max component initial, final = 3.20333 3.36698e-12 Final line search alpha, max atom move = 1 3.36698e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40911 | 0.40911 | 0.40911 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008723 | 0.008723 | 0.008723 | 0.0 | 1.93 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.12 Other | | 0.03288 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628289 -387.24345 -387.24345 -3140.4592 -3040.6555 -2028.7849 -4351.9373 -387.24345 0 628300 -387.48647 -387.48647 -637.63703 -959.14934 235.29321 -1189.055 -387.48647 0 628400 -387.5798 -387.5798 -27.329848 -43.935011 -4.1895319 -33.865 -387.5798 0 628500 -387.58021 -387.58021 -7.8701227 -22.105806 2.5432286 -4.0477908 -387.58021 0 628572 -387.58021 -387.58021 0.00081879858 -0.0028848198 0.0031400128 0.0022012027 -387.58021 0 Loop time of 0.260493 on 1 procs for 283 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.243454167 -387.580206119 -387.580206119 Force two-norm initial, final = 6.98871 1.23809e-05 Force max component initial, final = 5.25792 3.76227e-06 Final line search alpha, max atom move = 1 3.76227e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23472 | 0.23472 | 0.23472 | 0.0 | 90.11 Neigh | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.44 Comm | 0.0049679 | 0.0049679 | 0.0049679 | 0.0 | 1.91 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.12 Other | | 0.01929 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628572 -388.10373 -388.10373 -2910.1101 -2448.8594 -2836.2593 -3445.2115 -388.10373 0 628600 -388.50507 -388.50507 157.52132 242.50606 -167.71416 397.77206 -388.50507 0 628700 -388.58299 -388.58299 -12.386522 -33.378938 31.38032 -35.160948 -388.58299 0 628800 -388.58303 -388.58303 0.48922198 0.56257411 0.53691623 0.3681756 -388.58303 0 628900 -388.58303 -388.58303 -0.010213584 -0.03241659 -0.0098489555 0.011624792 -388.58303 0 628975 -388.58303 -388.58303 3.8747234e-07 -2.7541301e-06 2.9270412e-06 9.8950596e-07 -388.58303 0 Loop time of 0.392681 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.103731035 -388.58303209 -388.58303209 Force two-norm initial, final = 6.2666 5.34357e-09 Force max component initial, final = 4.13416 3.48362e-09 Final line search alpha, max atom move = 1 3.48362e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34409 | 0.34409 | 0.34409 | 0.0 | 87.63 Neigh | 0.013912 | 0.013912 | 0.013912 | 0.0 | 3.54 Comm | 0.0077412 | 0.0077412 | 0.0077412 | 0.0 | 1.97 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.10 Other | | 0.02645 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15756 ave 15756 max 15756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15756 Ave neighs/atom = 135.828 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628975 -389.1066 -389.1066 -1288.4293 -399.50803 -1745.2196 -1720.5601 -389.1066 0 629000 -389.26246 -389.26246 38.57244 32.02287 55.74175 27.952699 -389.26246 0 629100 -389.26581 -389.26581 0.2252938 0.012446454 1.2873067 -0.62387173 -389.26581 0 629200 -389.26581 -389.26581 0.9458065 2.0190662 -0.054408067 0.87276141 -389.26581 0 629300 -389.26581 -389.26581 0.61525145 0.5218368 1.1496324 0.17428515 -389.26581 0 629400 -389.26581 -389.26581 -0.00061877948 -0.0011354624 -0.000939222 0.00021834598 -389.26581 0 629500 -389.26581 -389.26581 3.369248e-08 4.3081465e-08 2.1812136e-08 3.6183837e-08 -389.26581 0 629523 -389.26581 -389.26581 -7.1160883e-09 -1.1553424e-08 -3.5097488e-09 -6.2850924e-09 -389.26581 0 Loop time of 0.491181 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106598677 -389.265808913 -389.265808913 Force two-norm initial, final = 3.18752 2.25482e-11 Force max component initial, final = 2.07935 1.37286e-11 Final line search alpha, max atom move = 1 1.37286e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4461 | 0.4461 | 0.4461 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009536 | 0.009536 | 0.009536 | 0.0 | 1.94 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.11 Other | | 0.03488 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629523 -388.85948 -388.85948 1327.1005 1227.0937 1443.9523 1310.2554 -388.85948 0 629600 -388.95228 -388.95228 -1.7732304 11.606885 -8.0102615 -8.916315 -388.95228 0 629700 -388.95237 -388.95237 0.48636844 0.43655074 0.41772262 0.60483195 -388.95237 0 629800 -388.95237 -388.95237 -0.0048346956 0.056702906 0.00079436599 -0.072001359 -388.95237 0 629900 -388.95237 -388.95237 -0.0087561185 -0.01317841 -0.0072625956 -0.0058273496 -388.95237 0 629955 -388.95237 -388.95237 -1.2097946e-07 -1.4542894e-07 1.4422612e-07 -3.6173557e-07 -388.95237 0 Loop time of 0.391416 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859481859 -388.95237011 -388.95237011 Force two-norm initial, final = 2.91542 1.35018e-09 Force max component initial, final = 1.71713 4.30316e-10 Final line search alpha, max atom move = 1 4.30316e-10 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35546 | 0.35546 | 0.35546 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074122 | 0.0074122 | 0.0074122 | 0.0 | 1.89 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.13 Other | | 0.02795 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629955 -387.45304 -387.45304 4107.0701 3542.6264 4758.5945 4019.9893 -387.45304 0 630000 -387.71106 -387.71106 10.216232 16.090149 47.311061 -32.752514 -387.71106 0 630100 -387.71194 -387.71194 0.12270794 0.095521579 0.15246267 0.12013958 -387.71194 0 630143 -387.71194 -387.71194 -0.0014711983 -0.0013965709 -0.0038682255 0.00085120138 -387.71194 0 Loop time of 0.178737 on 1 procs for 188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.453041383 -387.711942696 -387.711942696 Force two-norm initial, final = 8.68101 9.92523e-06 Force max component initial, final = 5.66448 4.6176e-06 Final line search alpha, max atom move = 1 4.6176e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16252 | 0.16252 | 0.16252 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033176 | 0.0033176 | 0.0033176 | 0.0 | 1.86 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.11 Other | | 0.01267 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630143 -385.58912 -385.58912 6835.1051 6183.531 7322.0278 6999.7565 -385.58912 0 630200 -386.18064 -386.18064 -17.862701 -4.0272285 -8.4927011 -41.068173 -386.18064 0 630300 -386.18288 -386.18288 1.6658115 4.2092633 1.8123306 -1.0241594 -386.18288 0 630400 -386.18289 -386.18289 -0.43720136 -0.30162079 -0.72101444 -0.28896884 -386.18289 0 630500 -386.18289 -386.18289 -0.18901971 -0.11739149 0.4257487 -0.87541633 -386.18289 0 630549 -386.18289 -386.18289 -0.0005930194 -0.0056685034 0.0026383265 0.0012511187 -386.18289 0 Loop time of 0.391567 on 1 procs for 406 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.589116315 -386.18288896 -386.18288896 Force two-norm initial, final = 14.3953 2.27158e-05 Force max component initial, final = 8.74992 6.83517e-06 Final line search alpha, max atom move = 1 6.83517e-06 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34819 | 0.34819 | 0.34819 | 0.0 | 88.92 Neigh | 0.0075881 | 0.0075881 | 0.0075881 | 0.0 | 1.94 Comm | 0.0077324 | 0.0077324 | 0.0077324 | 0.0 | 1.97 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.13 Other | | 0.02748 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630549 -384.42364 -384.42364 7346.3287 5955.3903 7767.3018 8316.2939 -384.42364 0 630600 -384.99096 -384.99096 243.00873 304.15535 577.92344 -153.05258 -384.99096 0 630700 -385.0287 -385.0287 -49.800849 -58.173945 -44.243969 -46.984633 -385.0287 0 630800 -385.02945 -385.02945 7.7613488 11.625032 7.9163248 3.742689 -385.02945 0 630900 -385.02945 -385.02945 -0.13105434 -0.20573676 -0.25396315 0.066536892 -385.02945 0 631000 -385.02945 -385.02945 -7.8962502e-07 -1.9857882e-05 2.8109819e-05 -1.0620812e-05 -385.02945 0 631071 -385.02945 -385.02945 7.6364179e-08 -7.2645929e-08 2.2315905e-07 7.8579413e-08 -385.02945 0 Loop time of 0.51084 on 1 procs for 522 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.423636902 -385.029453031 -385.029453031 Force two-norm initial, final = 15.6874 3.67976e-10 Force max component initial, final = 10.0249 2.7209e-10 Final line search alpha, max atom move = 1 2.7209e-10 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4457 | 0.4457 | 0.4457 | 0.0 | 87.25 Neigh | 0.016501 | 0.016501 | 0.016501 | 0.0 | 3.23 Comm | 0.01053 | 0.01053 | 0.01053 | 0.0 | 2.06 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.11 Other | | 0.03745 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15264 ave 15264 max 15264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15264 Ave neighs/atom = 131.586 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631071 -383.7574 -383.7574 5892.678 5005.7208 5397.3073 7275.0059 -383.7574 0 631100 -384.12023 -384.12023 -129.35022 -99.121738 63.49498 -352.42392 -384.12023 0 631200 -384.15488 -384.15488 27.663244 63.430627 -2.2905564 21.849661 -384.15488 0 631300 -384.15494 -384.15494 -0.12446924 -0.58628529 -0.34703282 0.55991039 -384.15494 0 631400 -384.15494 -384.15494 -0.13512098 -0.11292491 -0.14729599 -0.14514205 -384.15494 0 631500 -384.15494 -384.15494 -0.00011167041 0.00034908433 5.512385e-05 -0.00073921942 -384.15494 0 631504 -384.15494 -384.15494 -0.0002640176 -0.00027402403 -0.00021282332 -0.00030520545 -384.15494 0 Loop time of 0.421277 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.757397631 -384.154940501 -384.154940501 Force two-norm initial, final = 12.7822 5.77012e-07 Force max component initial, final = 8.85505 3.71565e-07 Final line search alpha, max atom move = 1 3.71565e-07 Iterations, force evaluations = 433 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37437 | 0.37437 | 0.37437 | 0.0 | 88.86 Neigh | 0.0079021 | 0.0079021 | 0.0079021 | 0.0 | 1.88 Comm | 0.0083988 | 0.0083988 | 0.0083988 | 0.0 | 1.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.12 Other | | 0.03002 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631504 -383.14109 -383.14109 3802.8569 3519.6751 2625.2556 5263.64 -383.14109 0 631600 -383.71912 -383.71912 -578.51103 -232.68372 -979.85745 -522.99191 -383.71912 0 631700 -383.82332 -383.82332 160.57224 150.38645 44.002001 287.32828 -383.82332 0 631800 -383.8239 -383.8239 0.30493686 2.7607935 -3.7678068 1.9218238 -383.8239 0 631900 -383.8239 -383.8239 0.17092226 0.17467993 0.11699758 0.22108926 -383.8239 0 631974 -383.8239 -383.8239 -0.00044289414 0.0035896532 -0.00071125054 -0.004207085 -383.8239 0 Loop time of 0.428541 on 1 procs for 470 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.141094805 -383.823904943 -383.823904943 Force two-norm initial, final = 8.55437 7.85018e-06 Force max component initial, final = 6.45945 5.15448e-06 Final line search alpha, max atom move = 1 5.15448e-06 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38723 | 0.38723 | 0.38723 | 0.0 | 90.36 Neigh | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.10 Comm | 0.0084388 | 0.0084388 | 0.0084388 | 0.0 | 1.97 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.13 Other | | 0.03182 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15148 Ave neighs/atom = 130.586 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631974 -383.18487 -383.18487 2901.4075 2146.7556 1719.7589 4837.7078 -383.18487 0 632000 -383.31221 -383.31221 -81.008053 -131.40544 -15.537601 -96.081122 -383.31221 0 632100 -383.3524 -383.3524 48.855843 65.325578 -3.2542173 84.496169 -383.3524 0 632200 -383.35367 -383.35367 3.8766964 11.903689 5.2769305 -5.5505306 -383.35367 0 632300 -383.35371 -383.35371 0.0902847 0.19209927 -0.089482914 0.16823774 -383.35371 0 632400 -383.35371 -383.35371 0.00016798861 0.00018260445 0.00019503054 0.00012633084 -383.35371 0 632432 -383.35371 -383.35371 -1.1861427e-05 -1.6666507e-05 -5.7356367e-05 3.8438594e-05 -383.35371 0 Loop time of 0.412904 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.184865002 -383.353711341 -383.353711341 Force two-norm initial, final = 6.99485 9.02694e-08 Force max component initial, final = 6.00857 7.17188e-08 Final line search alpha, max atom move = 1 7.17188e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36537 | 0.36537 | 0.36537 | 0.0 | 88.49 Neigh | 0.0070181 | 0.0070181 | 0.0070181 | 0.0 | 1.70 Comm | 0.0086744 | 0.0086744 | 0.0086744 | 0.0 | 2.10 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.11 Other | | 0.03129 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14928 ave 14928 max 14928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14928 Ave neighs/atom = 128.69 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632432 -382.54173 -382.54173 3262.3714 3904.6842 1131.7296 4750.7004 -382.54173 0 632500 -382.76697 -382.76697 -449.57146 -604.08757 -822.41048 77.783666 -382.76697 0 632600 -382.77726 -382.77726 -33.299583 -79.547589 64.910769 -85.26193 -382.77726 0 632700 -382.77733 -382.77733 -1.7693318 -3.3738341 0.3158949 -2.2500561 -382.77733 0 632800 -382.77733 -382.77733 -1.3550651 1.2123832 -3.5429038 -1.7346748 -382.77733 0 632900 -382.77733 -382.77733 -0.30284743 -0.77963525 -0.074277844 -0.054629193 -382.77733 0 633000 -382.77733 -382.77733 -0.11938237 -0.12246499 -0.26363631 0.027954197 -382.77733 0 633100 -382.77733 -382.77733 -0.12371095 0.098957675 -0.29089705 -0.17919347 -382.77733 0 633200 -382.77733 -382.77733 0.0051582607 -0.0096931988 0.035040604 -0.0098726229 -382.77733 0 633258 -382.77733 -382.77733 0.00075236341 0.0029945341 0.0038936737 -0.0046311176 -382.77733 0 Loop time of 0.763959 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.541733978 -382.777333824 -382.777333824 Force two-norm initial, final = 7.89683 1.39537e-05 Force max component initial, final = 5.93245 5.78199e-06 Final line search alpha, max atom move = 1 5.78199e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68605 | 0.68605 | 0.68605 | 0.0 | 89.80 Neigh | 0.0032299 | 0.0032299 | 0.0032299 | 0.0 | 0.42 Comm | 0.015879 | 0.015879 | 0.015879 | 0.0 | 2.08 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.12 Other | | 0.05771 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 15044 ave 15044 max 15044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15044 Ave neighs/atom = 129.69 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633258 -381.76416 -381.76416 2768.5736 3726.6362 406.62441 4172.4603 -381.76416 0 633300 -382.00945 -382.00945 17.078959 45.783074 -155.67533 161.12913 -382.00945 0 633400 -382.03978 -382.03978 47.100002 86.162513 -43.939552 99.077047 -382.03978 0 633500 -382.04 -382.04 10.630138 7.0202611 18.105805 6.7643486 -382.04 0 633600 -382.04002 -382.04002 -0.062198444 -0.068386887 -0.028183856 -0.090024589 -382.04002 0 633700 -382.04002 -382.04002 2.8941021e-05 3.473542e-05 1.1251797e-05 4.0835845e-05 -382.04002 0 633771 -382.04002 -382.04002 7.4684634e-08 -5.1496412e-07 1.0022437e-06 -2.6322567e-07 -382.04002 0 Loop time of 0.472685 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.764163122 -382.040016546 -382.040016546 Force two-norm initial, final = 7.24314 1.46908e-09 Force max component initial, final = 5.24427 1.26732e-09 Final line search alpha, max atom move = 1 1.26732e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41644 | 0.41644 | 0.41644 | 0.0 | 88.10 Neigh | 0.0074954 | 0.0074954 | 0.0074954 | 0.0 | 1.59 Comm | 0.0095656 | 0.0095656 | 0.0095656 | 0.0 | 2.02 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.12 Other | | 0.03851 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633771 -380.95284 -380.95284 2595.3946 3740.8102 0.67712109 4044.6964 -380.95284 0 633800 -381.19343 -381.19343 4.7797966 316.01223 8.9648914 -310.63774 -381.19343 0 633900 -381.23857 -381.23857 86.082509 -167.54435 439.20856 -13.416682 -381.23857 0 634000 -381.24069 -381.24069 -13.990654 -31.008857 -14.996112 4.0330058 -381.24069 0 634100 -381.2407 -381.2407 -0.45677693 -0.16337508 0.16667702 -1.3736327 -381.2407 0 634200 -381.2407 -381.2407 0.12007142 0.18140993 0.15952994 0.019274394 -381.2407 0 634300 -381.2407 -381.2407 0.021147212 0.050833545 0.036937792 -0.024329701 -381.2407 0 634371 -381.2407 -381.2407 -0.016429426 -0.032488325 -0.009550241 -0.0072497111 -381.2407 0 Loop time of 0.537589 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.952840909 -381.240697941 -381.240697941 Force two-norm initial, final = 7.3035 4.56907e-05 Force max component initial, final = 5.1154 4.13018e-05 Final line search alpha, max atom move = 1 4.13018e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48317 | 0.48317 | 0.48317 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011421 | 0.011421 | 0.011421 | 0.0 | 2.12 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.12 Other | | 0.04225 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634371 -380.25444 -380.25444 2172.0229 2688.1149 -139.04527 3966.9991 -380.25444 0 634400 -380.51634 -380.51634 73.484538 70.045476 123.01277 27.395372 -380.51634 0 634500 -380.55807 -380.55807 -15.26973 -19.316939 -20.037024 -6.4552269 -380.55807 0 634600 -380.55817 -380.55817 2.0621817 5.468517 1.4528751 -0.73484702 -380.55817 0 634700 -380.55817 -380.55817 -0.024430258 0.002634278 0.032201578 -0.10812663 -380.55817 0 634723 -380.55817 -380.55817 -0.00064694924 0.0011559891 0.0001689947 -0.0032658316 -380.55817 0 Loop time of 0.324163 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.254439172 -380.5581709 -380.5581709 Force two-norm initial, final = 6.59583 9.89967e-06 Force max component initial, final = 5.0451 4.15752e-06 Final line search alpha, max atom move = 1 4.15752e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29287 | 0.29287 | 0.29287 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006422 | 0.006422 | 0.006422 | 0.0 | 1.98 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.12 Other | | 0.02441 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634723 -379.8928 -379.8928 1765.4636 1938.1131 -303.30349 3661.5812 -379.8928 0 634800 -380.10731 -380.10731 -23.816749 -14.882909 -53.481009 -3.0863299 -380.10731 0 634900 -380.10995 -380.10995 5.8312265 7.1413243 5.5202991 4.8320562 -380.10995 0 635000 -380.11002 -380.11002 2.6388167 14.666992 -7.8734717 1.1229301 -380.11002 0 635100 -380.11002 -380.11002 0.066741279 0.0041612098 0.035359347 0.16070328 -380.11002 0 635200 -380.11002 -380.11002 -0.00050177339 -0.00018762766 -0.00050748259 -0.00081020992 -380.11002 0 635300 -380.11002 -380.11002 9.8471035e-07 -4.1516874e-07 8.2075741e-07 2.5485424e-06 -380.11002 0 635400 -380.11002 -380.11002 3.0807893e-09 -3.3842789e-09 5.391155e-09 7.2354919e-09 -380.11002 0 635446 -380.11002 -380.11002 2.9241366e-09 1.3153044e-09 6.419205e-09 1.0379002e-09 -380.11002 0 Loop time of 0.647377 on 1 procs for 723 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.892796474 -380.110022854 -380.110022854 Force two-norm initial, final = 5.76111 8.73925e-12 Force max component initial, final = 4.68297 8.24874e-12 Final line search alpha, max atom move = 1 8.24874e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58432 | 0.58432 | 0.58432 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01268 | 0.01268 | 0.01268 | 0.0 | 1.96 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.12 Other | | 0.04947 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635446 -379.66784 -379.66784 987.1627 380.32082 -234.84466 2816.0119 -379.66784 0 635500 -379.83525 -379.83525 305.98746 258.66274 352.51863 306.78101 -379.83525 0 635600 -379.84961 -379.84961 -3.0158586 -5.5575581 -1.4509215 -2.0390961 -379.84961 0 635700 -379.84968 -379.84968 0.14560085 -6.7737187 -2.2115022 9.4220234 -379.84968 0 635800 -379.84968 -379.84968 -0.0098200962 -0.03373085 0.010885229 -0.0066146676 -379.84968 0 635900 -379.84968 -379.84968 2.4808269e-06 -4.4931575e-05 0.0010787112 -0.0010263371 -379.84968 0 636000 -379.84968 -379.84968 -6.1801854e-06 -6.9029889e-06 -5.3025931e-06 -6.3349742e-06 -379.84968 0 636099 -379.84968 -379.84968 -3.2857399e-08 -1.3536231e-07 2.6859747e-07 -2.3180736e-07 -379.84968 0 Loop time of 0.583506 on 1 procs for 653 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.667838735 -379.84968201 -379.84968201 Force two-norm initial, final = 4.16989 4.90765e-10 Force max component initial, final = 3.6183 3.46249e-10 Final line search alpha, max atom move = 1 3.46249e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52753 | 0.52753 | 0.52753 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011498 | 0.011498 | 0.011498 | 0.0 | 1.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.12 Other | | 0.04366 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636099 -379.66981 -379.66981 139.98081 -447.83664 -425.62372 1293.4028 -379.66981 0 636100 -379.675 -379.675 -501.70422 -228.69702 212.45272 -1488.8683 -379.675 0 636200 -379.84705 -379.84705 -62.808194 -266.18459 18.310763 59.449246 -379.84705 0 636300 -379.84835 -379.84835 -1.6200456 -1.1638688 -0.025842449 -3.6704254 -379.84835 0 636400 -379.84836 -379.84836 -0.35703008 -0.030878382 0.6302699 -1.6704818 -379.84836 0 636500 -379.84836 -379.84836 -1.8757045e-05 0.00066935671 -0.0075411549 0.006815527 -379.84836 0 636600 -379.84836 -379.84836 0.0016453189 0.002263573 0.0018479914 0.00082439243 -379.84836 0 636700 -379.84836 -379.84836 -0.00030207921 -0.00032319292 -0.00029500352 -0.00028804121 -379.84836 0 636800 -379.84836 -379.84836 1.3556712e-06 1.0996311e-06 5.1706384e-07 2.4503188e-06 -379.84836 0 636900 -379.84836 -379.84836 7.0829309e-09 -1.012543e-10 9.1745393e-09 1.2175508e-08 -379.84836 0 636921 -379.84836 -379.84836 3.0468183e-09 6.094474e-09 2.6498096e-09 3.9617141e-10 -379.84836 0 Loop time of 0.71684 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.669806288 -379.848356332 -379.848356332 Force two-norm initial, final = 2.56408 1.16034e-11 Force max component initial, final = 1.66845 7.88926e-12 Final line search alpha, max atom move = 1 7.88926e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64717 | 0.64717 | 0.64717 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014283 | 0.014283 | 0.014283 | 0.0 | 1.99 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.12 Other | | 0.05437 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636921 -379.88067 -379.88067 -570.15602 -970.57723 -941.78937 201.89855 -379.88067 0 637000 -380.01127 -380.01127 -18.456496 -26.565922 -17.068702 -11.734866 -380.01127 0 637100 -380.01137 -380.01137 1.3018651 0.93767873 0.23399961 2.733917 -380.01137 0 637200 -380.01137 -380.01137 0.018428571 0.20195735 -0.32455487 0.17788324 -380.01137 0 637300 -380.01137 -380.01137 -0.00036365701 -0.00039205054 -0.00029737438 -0.00040154612 -380.01137 0 637400 -380.01137 -380.01137 2.0606016e-09 2.3652332e-08 -1.4904421e-08 -2.5661064e-09 -380.01137 0 637415 -380.01137 -380.01137 4.5026379e-08 6.3270093e-08 4.713536e-08 2.4673683e-08 -380.01137 0 Loop time of 0.425875 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.880670847 -380.011367744 -380.011367744 Force two-norm initial, final = 2.29652 1.07477e-10 Force max component initial, final = 1.2547 8.17482e-11 Final line search alpha, max atom move = 1 8.17482e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38474 | 0.38474 | 0.38474 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084636 | 0.0084636 | 0.0084636 | 0.0 | 1.99 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.03206 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637415 -380.17217 -380.17217 -1380.108 -1806.2313 -1411.1025 -922.99006 -380.17217 0 637500 -380.33436 -380.33436 -113.95357 -167.25836 -113.34549 -61.256862 -380.33436 0 637600 -380.33812 -380.33812 -36.2409 -23.002005 -54.118345 -31.60235 -380.33812 0 637700 -380.33831 -380.33831 2.3545812 5.2819372 0.43121272 1.3505936 -380.33831 0 637800 -380.33832 -380.33832 0.038780982 0.027745303 0.037057428 0.051540215 -380.33832 0 637900 -380.33832 -380.33832 0.0034008953 0.003217357 0.0020690193 0.0049163096 -380.33832 0 637917 -380.33832 -380.33832 -0.00044169764 -0.00039846568 -0.0011152686 0.00018864131 -380.33832 0 Loop time of 0.45517 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.17217136 -380.338316165 -380.338316165 Force two-norm initial, final = 3.44877 2.99722e-06 Force max component initial, final = 2.33173 1.4344e-06 Final line search alpha, max atom move = 1 1.4344e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41061 | 0.41061 | 0.41061 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093222 | 0.0093222 | 0.0093222 | 0.0 | 2.05 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.12 Other | | 0.03458 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637917 -380.59062 -380.59062 -1741.2354 -2053.7724 -1735.7342 -1434.1996 -380.59062 0 638000 -380.76372 -380.76372 -35.550613 110.05828 48.212423 -264.92254 -380.76372 0 638100 -380.76758 -380.76758 -8.2202668 -13.348917 -9.3577289 -1.9541545 -380.76758 0 638200 -380.76763 -380.76763 0.52300933 0.33885768 0.62200057 0.60816973 -380.76763 0 638300 -380.76763 -380.76763 0.20228654 0.06825654 0.21155684 0.32704625 -380.76763 0 638400 -380.76763 -380.76763 0.14135709 -0.07406702 0.14516145 0.35297686 -380.76763 0 638500 -380.76763 -380.76763 0.043756894 0.019003599 0.089881168 0.022385915 -380.76763 0 638560 -380.76763 -380.76763 0.018773938 0.0086443879 0.03586143 0.011815996 -380.76763 0 Loop time of 0.566762 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.590619179 -380.767631853 -380.767631853 Force two-norm initial, final = 4.07524 6.39063e-05 Force max component initial, final = 2.64178 4.59081e-05 Final line search alpha, max atom move = 1 4.59081e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51069 | 0.51069 | 0.51069 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 2.17 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.12 Other | | 0.04295 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638560 -381.00472 -381.00472 -2074.8011 -2641.1614 -2053.5082 -1529.7337 -381.00472 0 638600 -381.22396 -381.22396 378.25262 1037.2065 159.65969 -62.108274 -381.22396 0 638700 -381.28982 -381.28982 -0.19061744 -5.2143068 -2.1202056 6.7626601 -381.28982 0 638800 -381.28988 -381.28988 8.572051 12.082074 9.1821793 4.4519002 -381.28988 0 638900 -381.28988 -381.28988 -0.0046067865 -0.0041725923 -0.008189892 -0.001457875 -381.28988 0 638948 -381.28988 -381.28988 -0.0001651502 -0.00017112471 -0.00015933291 -0.00016499297 -381.28988 0 Loop time of 0.366588 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.00471531 -381.289884094 -381.289884094 Force two-norm initial, final = 4.79442 3.76938e-07 Force max component initial, final = 3.38051 2.1724e-07 Final line search alpha, max atom move = 1 2.1724e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31867 | 0.31867 | 0.31867 | 0.0 | 86.93 Neigh | 0.012857 | 0.012857 | 0.012857 | 0.0 | 3.51 Comm | 0.007745 | 0.007745 | 0.007745 | 0.0 | 2.11 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.11 Other | | 0.02682 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638948 -381.58389 -381.58389 -2198.3923 -3248.473 -2004.9471 -1341.7568 -381.58389 0 639000 -383.38413 -383.38413 3301.164 5187.252 -1720.3664 6436.6063 -383.38413 0 639100 -384.6298 -384.6298 -2.1814704 210.2394 159.57545 -376.35927 -384.6298 0 639200 -384.6404 -384.6404 4.2787678 -3.2431243 13.412811 2.6666168 -384.6404 0 639300 -384.64045 -384.64045 -0.11832098 -0.11996433 -0.36379626 0.12879764 -384.64045 0 639400 -384.64045 -384.64045 -0.021914097 -0.056492366 -0.066406767 0.057156844 -384.64045 0 639500 -384.64045 -384.64045 -0.014147949 -0.025906939 -0.0099520649 -0.0065848448 -384.64045 0 639528 -384.64045 -384.64045 -0.013962581 -0.023731348 0.0020480353 -0.020204431 -384.64045 0 Loop time of 0.538277 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.58388548 -384.640454248 -384.640454248 Force two-norm initial, final = 5.18234 3.96508e-05 Force max component initial, final = 4.12548 2.94709e-05 Final line search alpha, max atom move = 1 2.94709e-05 Iterations, force evaluations = 580 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47186 | 0.47186 | 0.47186 | 0.0 | 87.66 Neigh | 0.015119 | 0.015119 | 0.015119 | 0.0 | 2.81 Comm | 0.011573 | 0.011573 | 0.011573 | 0.0 | 2.15 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.12 Other | | 0.03898 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639528 -384.71007 -384.71007 -958.3292 -1241.5177 -1089.2897 -544.18022 -384.71007 0 639600 -384.77342 -384.77342 -7.0905064 10.455139 63.575572 -95.30223 -384.77342 0 639700 -384.77412 -384.77412 3.1675158 15.446093 -12.022241 6.0786953 -384.77412 0 639800 -384.77412 -384.77412 0.2519528 0.55946029 -0.2901129 0.48651102 -384.77412 0 639900 -384.77412 -384.77412 0.0017042468 0.00049476095 0.0024201802 0.0021977992 -384.77412 0 639999 -384.77412 -384.77412 4.1311243e-07 4.6887956e-07 4.0951727e-07 3.6094045e-07 -384.77412 0 Loop time of 0.418818 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.710065384 -384.774120641 -384.774120641 Force two-norm initial, final = 2.25806 9.79805e-10 Force max component initial, final = 1.53631 5.80216e-10 Final line search alpha, max atom move = 1 5.80216e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.379 | 0.379 | 0.379 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081441 | 0.0081441 | 0.0081441 | 0.0 | 1.94 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.16 Other | | 0.03089 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639999 -384.79194 -384.79194 -1010.127 -1121.1492 -688.59918 -1220.6327 -384.79194 0 640000 -384.79283 -384.79283 64.930332 48.117846 224.38949 -77.716336 -384.79283 0 640100 -384.84434 -384.84434 -86.447408 -81.353591 -103.1791 -74.80953 -384.84434 0 640200 -384.84452 -384.84452 -0.40178989 0.56418255 -1.2391718 -0.53038045 -384.84452 0 640300 -384.84452 -384.84452 -0.047509776 -0.060916871 -0.079160879 -0.0024515779 -384.84452 0 640400 -384.84452 -384.84452 7.7847749e-06 6.9007592e-06 5.090774e-05 -3.4454175e-05 -384.84452 0 640494 -384.84452 -384.84452 -1.5609416e-09 -1.4376531e-09 -3.7775557e-09 5.3238413e-10 -384.84452 0 Loop time of 0.440315 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791939286 -384.844518323 -384.844518323 Force two-norm initial, final = 2.29945 5.67261e-12 Force max component initial, final = 1.5088 4.66287e-12 Final line search alpha, max atom move = 1 4.66287e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39802 | 0.39802 | 0.39802 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008709 | 0.008709 | 0.008709 | 0.0 | 1.98 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.12 Other | | 0.03287 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640494 -384.90133 -384.90133 -663.19071 -808.72357 -284.69376 -896.15481 -384.90133 0 640500 -384.93779 -384.93779 111.14016 363.16384 7.8779948 -37.621355 -384.93779 0 640600 -384.96814 -384.96814 -32.65602 51.815147 -96.324245 -53.458963 -384.96814 0 640700 -384.96907 -384.96907 0.97393607 0.27506602 2.7411643 -0.094422146 -384.96907 0 640800 -384.96907 -384.96907 -0.13413723 -0.087505682 -0.080751569 -0.23415443 -384.96907 0 640900 -384.96907 -384.96907 -0.00025652313 7.0185259e-05 -0.00071203981 -0.00012771484 -384.96907 0 641000 -384.96907 -384.96907 4.9996419e-08 1.2419319e-07 -1.6830328e-08 4.2626393e-08 -384.96907 0 641042 -384.96907 -384.96907 7.8031989e-09 2.5228777e-08 8.9168412e-10 -2.7108646e-09 -384.96907 0 Loop time of 0.494719 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.901330656 -384.969067655 -384.969067655 Force two-norm initial, final = 1.66501 3.66006e-11 Force max component initial, final = 1.10597 3.11497e-11 Final line search alpha, max atom move = 1 3.11497e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44758 | 0.44758 | 0.44758 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098224 | 0.0098224 | 0.0098224 | 0.0 | 1.99 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.12 Other | | 0.03663 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641042 -385.10079 -385.10079 243.40727 834.87756 177.71366 -282.3694 -385.10079 0 641100 -385.14464 -385.14464 117.77211 376.3955 -7.7203185 -15.358842 -385.14464 0 641200 -385.14493 -385.14493 -0.24181736 -0.58043635 -0.34425652 0.19924079 -385.14493 0 641300 -385.14494 -385.14494 -1.020516e-05 -5.771595e-05 1.5586318e-05 1.1514151e-05 -385.14494 0 641400 -385.14494 -385.14494 1.4112157e-07 7.4023799e-08 7.0248774e-08 2.7909213e-07 -385.14494 0 641468 -385.14494 -385.14494 2.1348898e-09 3.8222813e-09 4.3129711e-09 -1.730583e-09 -385.14494 0 Loop time of 0.388104 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.100792061 -385.144935005 -385.144935005 Force two-norm initial, final = 1.25867 8.29649e-12 Force max component initial, final = 1.03027 5.32436e-12 Final line search alpha, max atom move = 1 5.32436e-12 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35127 | 0.35127 | 0.35127 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075595 | 0.0075595 | 0.0075595 | 0.0 | 1.95 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.12 Other | | 0.02873 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641468 -385.27831 -385.27831 -986.67662 -878.8415 -174.85756 -1906.3308 -385.27831 0 641500 -385.32728 -385.32728 120.87711 445.45909 -206.64257 123.81482 -385.32728 0 641600 -385.32949 -385.32949 12.351878 19.101633 6.8407077 11.113292 -385.32949 0 641700 -385.3295 -385.3295 -0.12791312 0.43496956 -0.79679906 -0.021909849 -385.3295 0 641800 -385.3295 -385.3295 -0.0018775709 -4.6449642e-06 -0.016458482 0.010830414 -385.3295 0 641900 -385.3295 -385.3295 -6.9191479e-06 -1.8139832e-06 -9.1412206e-06 -9.8022399e-06 -385.3295 0 641965 -385.3295 -385.3295 -1.6531451e-09 2.9011428e-09 5.7650569e-10 -8.4370839e-09 -385.3295 0 Loop time of 0.454998 on 1 procs for 497 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.278309555 -385.329497815 -385.329497815 Force two-norm initial, final = 2.67215 1.27363e-11 Force max component initial, final = 2.353 1.04163e-11 Final line search alpha, max atom move = 1 1.04163e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41155 | 0.41155 | 0.41155 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090938 | 0.0090938 | 0.0090938 | 0.0 | 2.00 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.11 Other | | 0.03375 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641965 -385.37993 -385.37993 465.00518 2559.2494 113.82488 -1278.0587 -385.37993 0 642000 -385.40893 -385.40893 77.049424 126.82296 -29.80916 134.13448 -385.40893 0 642100 -385.4112 -385.4112 -0.91406002 2.9284562 -5.5502321 -0.12040419 -385.4112 0 642200 -385.4112 -385.4112 0.020073097 0.14236649 -0.20944643 0.12729923 -385.4112 0 642300 -385.4112 -385.4112 0.00012040829 0.00019787943 8.9312674e-05 7.4032766e-05 -385.4112 0 642400 -385.4112 -385.4112 5.3483604e-09 6.1817222e-09 5.8106393e-09 4.0527196e-09 -385.4112 0 642500 -385.4112 -385.4112 -7.7441885e-09 -8.4620078e-09 -8.5111551e-09 -6.2594026e-09 -385.4112 0 642571 -385.4112 -385.4112 -1.450061e-09 -2.0368133e-09 -1.4228383e-09 -8.9053134e-10 -385.4112 0 Loop time of 0.560685 on 1 procs for 606 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.379931375 -385.411202326 -385.411202326 Force two-norm initial, final = 3.55187 3.4953e-12 Force max component initial, final = 3.15396 2.50242e-12 Final line search alpha, max atom move = 1 2.50242e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50704 | 0.50704 | 0.50704 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010677 | 0.010677 | 0.010677 | 0.0 | 1.90 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.13 Other | | 0.04214 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642571 -384.9905 -384.9905 1167.138 4988.5559 -711.98017 -775.16192 -384.9905 0 642600 -385.02583 -385.02583 -56.546534 56.71442 -131.27784 -95.07618 -385.02583 0 642700 -385.02627 -385.02627 10.753659 28.505732 24.412314 -20.65707 -385.02627 0 642800 -385.02629 -385.02629 0.56661526 0.14072897 0.41682819 1.1422886 -385.02629 0 642900 -385.02629 -385.02629 3.6015301e-05 6.7900099e-05 2.3401789e-05 1.6744014e-05 -385.02629 0 643000 -385.02629 -385.02629 1.1772788e-09 -2.4549609e-10 1.8933953e-09 1.8839372e-09 -385.02629 0 643100 -385.02629 -385.02629 3.7264613e-09 3.6304298e-09 5.7840289e-09 1.7649251e-09 -385.02629 0 643200 -385.02629 -385.02629 1.3961652e-09 4.321996e-09 -1.9687737e-10 6.3377061e-11 -385.02629 0 643225 -385.02629 -385.02629 7.8038633e-10 1.7167621e-09 8.9419947e-10 -2.6980263e-10 -385.02629 0 Loop time of 0.587821 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.990502265 -385.026285138 -385.026285138 Force two-norm initial, final = 6.29185 2.64494e-12 Force max component initial, final = 6.14583 2.10741e-12 Final line search alpha, max atom move = 1 2.10741e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53189 | 0.53189 | 0.53189 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0118 | 0.0118 | 0.0118 | 0.0 | 2.01 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.12 Other | | 0.04327 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643225 -385.01352 -385.01352 -198.88789 -226.10867 -122.2295 -248.3255 -385.01352 0 643300 -385.01626 -385.01626 13.755662 -15.420392 29.956644 26.730734 -385.01626 0 643400 -385.01631 -385.01631 0.12280211 -0.2144481 0.55914423 0.023710205 -385.01631 0 643500 -385.01631 -385.01631 -0.0091650436 -0.060465419 0.01944792 0.013522367 -385.01631 0 643600 -385.01631 -385.01631 -0.00020094191 -0.0013021974 0.00039811177 0.00030125991 -385.01631 0 643612 -385.01631 -385.01631 -0.0020911428 -0.0024282521 -0.0026988838 -0.0011462924 -385.01631 0 Loop time of 0.347962 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.01351678 -385.016305602 -385.016305602 Force two-norm initial, final = 0.448765 5.29807e-06 Force max component initial, final = 0.306247 3.32638e-06 Final line search alpha, max atom move = 1 3.32638e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31081 | 0.31081 | 0.31081 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070205 | 0.0070205 | 0.0070205 | 0.0 | 2.02 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.12 Other | | 0.02965 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643612 -383.56502 -383.56502 1654.986 7225.3547 -814.07978 -1446.3168 -383.56502 0 643700 -383.91753 -383.91753 -372.87192 -1137.8032 58.002879 -38.815448 -383.91753 0 643800 -384.39471 -384.39471 10.2316 228.51083 371.91767 -569.7337 -384.39471 0 643900 -384.40833 -384.40833 8.0199151 4.46905 11.933796 7.6568993 -384.40833 0 644000 -384.40839 -384.40839 0.0023494949 0.73167271 0.85072778 -1.575352 -384.40839 0 644100 -384.40839 -384.40839 -0.0071564984 -0.013261854 -0.010187409 0.0019797673 -384.40839 0 644200 -384.40839 -384.40839 -0.004346976 -0.0060021334 -0.0045098992 -0.0025288954 -384.40839 0 644300 -384.40839 -384.40839 -0.00018177436 -0.0002112952 -0.00018374848 -0.00015027941 -384.40839 0 644385 -384.40839 -384.40839 -1.2568469e-09 -3.1835822e-09 1.3034439e-09 -1.8904024e-09 -384.40839 0 Loop time of 0.713907 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.565015037 -384.408393391 -384.408393391 Force two-norm initial, final = 9.17069 1.78496e-11 Force max component initial, final = 8.90637 4.10343e-12 Final line search alpha, max atom move = 1 4.10343e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64488 | 0.64488 | 0.64488 | 0.0 | 90.33 Neigh | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.19 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 1.97 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.12 Other | | 0.05262 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15332 ave 15332 max 15332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15332 Ave neighs/atom = 132.172 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644385 -382.28125 -382.28125 3851.0427 9835.9193 -1007.5561 2724.7648 -382.28125 0 644400 -383.00992 -383.00992 -1466.1165 -4733.4309 918.63609 -583.55464 -383.00992 0 644500 -383.15707 -383.15707 97.527209 201.60136 -30.842645 121.82291 -383.15707 0 644600 -383.15942 -383.15942 -46.011026 -112.96758 15.164999 -40.230493 -383.15942 0 644700 -383.15949 -383.15949 0.030150478 0.024981697 0.025771244 0.039698494 -383.15949 0 644800 -383.15949 -383.15949 7.9952289e-07 1.3839541e-05 -3.5468088e-06 -7.8941636e-06 -383.15949 0 644900 -383.15949 -383.15949 -3.7953816e-09 1.6484578e-09 -3.460307e-09 -9.5742957e-09 -383.15949 0 644902 -383.15949 -383.15949 -2.9399353e-10 -7.5401207e-09 -3.0973648e-10 6.9678765e-09 -383.15949 0 Loop time of 0.493619 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.281246626 -383.159486613 -383.159486613 Force two-norm initial, final = 12.8811 1.51711e-11 Force max component initial, final = 12.0222 9.31101e-12 Final line search alpha, max atom move = 1 9.31101e-12 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42877 | 0.42877 | 0.42877 | 0.0 | 86.86 Neigh | 0.018533 | 0.018533 | 0.018533 | 0.0 | 3.75 Comm | 0.010432 | 0.010432 | 0.010432 | 0.0 | 2.11 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.11 Other | | 0.03523 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15296 ave 15296 max 15296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15296 Ave neighs/atom = 131.862 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644902 -381.27956 -381.27956 4018.6679 6689.9352 -1141.9267 6507.9954 -381.27956 0 645000 -382.12707 -382.12707 60.05668 165.93303 34.059454 -19.822444 -382.12707 0 645100 -382.13094 -382.13094 8.2960813 10.278321 13.427938 1.1819844 -382.13094 0 645200 -382.13118 -382.13118 -3.5798565 0.5259041 -8.889874 -2.3755996 -382.13118 0 645300 -382.1312 -382.1312 -0.090682052 0.034670271 0.082005665 -0.38872209 -382.1312 0 645400 -382.1312 -382.1312 -0.39701838 -0.40349396 -0.34758281 -0.43997836 -382.1312 0 645500 -382.1312 -382.1312 -0.20060184 0.018533263 -0.56936746 -0.050971311 -382.1312 0 645600 -382.1312 -382.1312 0.19885919 0.27071875 0.085765244 0.24009359 -382.1312 0 645700 -382.1312 -382.1312 0.00051205567 -0.00021558869 0.00017825595 0.0015734997 -382.1312 0 645800 -382.1312 -382.1312 5.2895954e-06 1.1822333e-05 -4.3507872e-06 8.3972401e-06 -382.1312 0 645900 -382.1312 -382.1312 2.3806727e-08 2.6677613e-08 2.7562518e-08 1.7180051e-08 -382.1312 0 645936 -382.1312 -382.1312 4.4610166e-09 9.1957171e-09 -3.5261743e-10 4.5399501e-09 -382.1312 0 Loop time of 0.94477 on 1 procs for 1034 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.279555647 -382.131197461 -382.131197461 Force two-norm initial, final = 12.2147 1.49079e-11 Force max component initial, final = 8.24055 1.15526e-11 Final line search alpha, max atom move = 1 1.15526e-11 Iterations, force evaluations = 1034 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85356 | 0.85356 | 0.85356 | 0.0 | 90.35 Neigh | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.13 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 1.93 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.12 Other | | 0.07041 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645936 -381.09741 -381.09741 2969.3705 3252.3217 -551.35819 6207.1482 -381.09741 0 646000 -381.60776 -381.60776 69.027415 99.940887 61.565215 45.576141 -381.60776 0 646100 -381.61594 -381.61594 -78.594246 -180.02757 56.174339 -111.9295 -381.61594 0 646200 -381.61675 -381.61675 4.0439648 -0.57738693 2.6523134 10.056968 -381.61675 0 646300 -381.61675 -381.61675 -0.23070681 -0.23517949 -0.64362026 0.18667932 -381.61675 0 646400 -381.61675 -381.61675 5.9099498e-06 4.5771806e-05 5.0034075e-05 -7.8076031e-05 -381.61675 0 646500 -381.61675 -381.61675 1.1116532e-07 1.2119798e-05 -1.3141046e-05 1.3547445e-06 -381.61675 0 646518 -381.61675 -381.61675 5.8007302e-08 1.5538423e-07 -3.5426138e-07 3.7289906e-07 -381.61675 0 Loop time of 0.524335 on 1 procs for 582 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.097413517 -381.616751719 -381.616751719 Force two-norm initial, final = 9.23498 6.85941e-10 Force max component initial, final = 7.74417 4.64807e-10 Final line search alpha, max atom move = 1 4.64807e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47038 | 0.47038 | 0.47038 | 0.0 | 89.71 Neigh | 0.0036912 | 0.0036912 | 0.0036912 | 0.0 | 0.70 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 2.02 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.12 Other | | 0.03895 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646518 -381.14191 -381.14191 1860.3727 1759.5189 -521.71718 4343.3164 -381.14191 0 646600 -381.44325 -381.44325 14.65217 42.085857 -37.872709 39.743361 -381.44325 0 646700 -381.44822 -381.44822 28.472354 15.010476 26.175236 44.23135 -381.44822 0 646800 -381.44826 -381.44826 -0.72299763 -1.2711782 0.52520385 -1.4230186 -381.44826 0 646900 -381.44826 -381.44826 -0.37101763 -0.76044064 -0.76457622 0.41196398 -381.44826 0 647000 -381.44826 -381.44826 -0.00025616151 3.6098917e-05 -0.0013370332 0.00053244974 -381.44826 0 647100 -381.44826 -381.44826 2.4707889e-06 6.4463084e-06 -3.4439691e-06 4.4100275e-06 -381.44826 0 647200 -381.44826 -381.44826 1.8233273e-07 1.6030512e-07 1.5711979e-07 2.2957327e-07 -381.44826 0 647287 -381.44826 -381.44826 1.2733089e-09 2.325704e-09 5.5455588e-09 -4.0513362e-09 -381.44826 0 Loop time of 0.725051 on 1 procs for 769 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.141913343 -381.448258041 -381.448258041 Force two-norm initial, final = 6.24019 9.8086e-12 Force max component initial, final = 5.47864 7.05171e-12 Final line search alpha, max atom move = 1 7.05171e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63558 | 0.63558 | 0.63558 | 0.0 | 87.66 Neigh | 0.015366 | 0.015366 | 0.015366 | 0.0 | 2.12 Comm | 0.015275 | 0.015275 | 0.015275 | 0.0 | 2.11 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.11 Other | | 0.05789 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2257 ave 2257 max 2257 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: 15024 ave 15024 max 15024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15024 Ave neighs/atom = 129.517 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647287 -381.19852 -381.19852 1001.428 388.18684 -71.040995 2687.1381 -381.19852 0 647300 -381.27088 -381.27088 656.60048 63.419699 1070.1399 836.24187 -381.27088 0 647400 -381.28733 -381.28733 65.698317 77.271169 54.368629 65.455152 -381.28733 0 647500 -381.28908 -381.28908 9.0845643 12.647221 -2.4662267 17.072699 -381.28908 0 647600 -381.28908 -381.28908 -0.34216635 -0.58954908 -0.3216777 -0.11527227 -381.28908 0 647700 -381.28909 -381.28909 -0.011571839 0.015507272 -0.02404592 -0.026176869 -381.28909 0 647800 -381.28909 -381.28909 -2.0583395e-06 8.9053666e-07 -1.8491036e-06 -5.2164514e-06 -381.28909 0 647877 -381.28909 -381.28909 -3.7445125e-08 -5.0136508e-08 3.866099e-09 -6.6064967e-08 -381.28909 0 Loop time of 0.527252 on 1 procs for 590 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.198520807 -381.289085043 -381.289085043 Force two-norm initial, final = 3.67379 1.22272e-10 Force max component initial, final = 3.41798 8.40609e-11 Final line search alpha, max atom move = 1 8.40609e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47517 | 0.47517 | 0.47517 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011105 | 0.011105 | 0.011105 | 0.0 | 2.11 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.12 Other | | 0.04023 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647877 -381.1057 -381.1057 1018.2062 434.98559 119.39445 2500.2385 -381.1057 0 647900 -381.15748 -381.15748 -503.40868 -26.556718 -480.35534 -1003.314 -381.15748 0 648000 -381.16288 -381.16288 -9.7207387 -19.635647 -5.9204961 -3.6060733 -381.16288 0 648100 -381.16291 -381.16291 0.45494354 0.64142501 0.55326216 0.17014344 -381.16291 0 648200 -381.16291 -381.16291 -0.030211021 -0.085382543 0.05686192 -0.06211244 -381.16291 0 648300 -381.16291 -381.16291 6.2665209e-06 6.3749718e-06 1.1926203e-07 1.2305329e-05 -381.16291 0 648377 -381.16291 -381.16291 -4.4043127e-09 -2.5797917e-08 9.7884991e-09 2.7964801e-09 -381.16291 0 Loop time of 0.446223 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.105703426 -381.162910399 -381.162910399 Force two-norm initial, final = 3.39531 3.65328e-11 Force max component initial, final = 3.19101 3.30103e-11 Final line search alpha, max atom move = 1 3.30103e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3988 | 0.3988 | 0.3988 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091405 | 0.0091405 | 0.0091405 | 0.0 | 2.05 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.12 Other | | 0.03768 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648377 -381.05112 -381.05112 720.72895 281.6838 224.82241 1655.6806 -381.05112 0 648400 -381.07551 -381.07551 -8.736637 -18.207839 -40.734171 32.732099 -381.07551 0 648500 -381.07729 -381.07729 -1.7490859 -2.0845153 0.33550008 -3.4982423 -381.07729 0 648600 -381.0773 -381.0773 0.11916502 0.15286692 0.082082172 0.12254598 -381.0773 0 648700 -381.0773 -381.0773 0.00028787705 0.00028470798 0.00025110564 0.00032781753 -381.0773 0 648777 -381.0773 -381.0773 8.1860899e-08 9.554423e-08 8.8536888e-08 6.1501581e-08 -381.0773 0 Loop time of 0.374878 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.051118298 -381.07729617 -381.07729617 Force two-norm initial, final = 2.28239 2.07726e-10 Force max component initial, final = 2.11913 1.22482e-10 Final line search alpha, max atom move = 1 1.22482e-10 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33914 | 0.33914 | 0.33914 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074096 | 0.0074096 | 0.0074096 | 0.0 | 1.98 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.13 Other | | 0.02775 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648777 -380.99807 -380.99807 474.84358 320.34448 80.115597 1024.0707 -380.99807 0 648800 -381.0077 -381.0077 79.511046 53.644394 195.95899 -11.070249 -381.0077 0 648900 -381.00835 -381.00835 0.47049198 0.38414011 0.97004436 0.057291453 -381.00835 0 649000 -381.00835 -381.00835 0.018671674 -0.19845879 -0.074030608 0.32850443 -381.00835 0 649100 -381.00835 -381.00835 4.6077332e-05 0.00037329374 0.00012762324 -0.00036268499 -381.00835 0 649200 -381.00835 -381.00835 2.9025413e-09 -2.121045e-08 1.1908505e-08 1.800957e-08 -381.00835 0 649250 -381.00835 -381.00835 -2.4769259e-10 -6.1731701e-10 1.9748901e-09 -2.1006509e-09 -381.00835 0 Loop time of 0.425637 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.998068294 -381.008349216 -381.008349216 Force two-norm initial, final = 1.44951 4.26788e-12 Force max component initial, final = 1.31306 2.69427e-12 Final line search alpha, max atom move = 1 2.69427e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38119 | 0.38119 | 0.38119 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086417 | 0.0086417 | 0.0086417 | 0.0 | 2.03 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.13 Other | | 0.03518 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649250 -380.935 -380.935 378.74615 327.43804 167.83934 640.96109 -380.935 0 649300 -380.93945 -380.93945 19.065367 82.58354 -42.781465 17.394025 -380.93945 0 649400 -380.93971 -380.93971 2.0968669 1.4636272 1.5320429 3.2949307 -380.93971 0 649500 -380.93971 -380.93971 -0.012080726 -0.027741866 0.054837437 -0.063337748 -380.93971 0 649600 -380.93971 -380.93971 -0.018062708 -0.10070619 0.057205031 -0.010686965 -380.93971 0 649700 -380.93971 -380.93971 -1.2851792e-07 -3.4712895e-07 8.0282506e-08 -1.1870732e-07 -380.93971 0 649792 -380.93971 -380.93971 4.2507272e-09 1.1870274e-08 5.881505e-09 -4.9995974e-09 -380.93971 0 Loop time of 0.487239 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.934995802 -380.939705493 -380.939705493 Force two-norm initial, final = 0.973353 2.20193e-11 Force max component initial, final = 0.822773 1.52481e-11 Final line search alpha, max atom move = 1 1.52481e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44019 | 0.44019 | 0.44019 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096109 | 0.0096109 | 0.0096109 | 0.0 | 1.97 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.11 Other | | 0.03679 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649792 -380.87252 -380.87252 388.86266 469.56582 290.09723 406.92493 -380.87252 0 649800 -380.87331 -380.87331 -99.351779 -127.14523 -93.963179 -76.946933 -380.87331 0 649900 -380.87504 -380.87504 -42.318432 -26.294817 -43.049211 -57.611268 -380.87504 0 650000 -380.87506 -380.87506 -0.36313263 -0.41960736 -0.3741825 -0.29560803 -380.87506 0 650100 -380.87506 -380.87506 -9.6488006e-05 -4.2221383e-05 0.0005504688 -0.00079771143 -380.87506 0 650200 -380.87506 -380.87506 -9.6258959e-08 -1.278344e-07 -7.9539152e-08 -8.1403323e-08 -380.87506 0 650221 -380.87506 -380.87506 2.4131167e-08 5.152372e-08 8.5429631e-10 2.0015485e-08 -380.87506 0 Loop time of 0.370071 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.8725204 -380.875058293 -380.875058293 Force two-norm initial, final = 0.885185 7.6683e-11 Force max component initial, final = 0.603271 6.62315e-11 Final line search alpha, max atom move = 1 6.62315e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33254 | 0.33254 | 0.33254 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075917 | 0.0075917 | 0.0075917 | 0.0 | 2.05 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.12 Other | | 0.02939 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650221 -380.84712 -380.84712 342.30182 645.81731 297.80577 83.28238 -380.84712 0 650300 -380.85048 -380.85048 -7.9872668 1.1125183 -25.401137 0.32681878 -380.85048 0 650400 -380.85057 -380.85057 -9.1199944 -7.4134574 -14.119691 -5.8268351 -380.85057 0 650500 -380.85057 -380.85057 0.23849995 0.1507834 0.26551999 0.29919645 -380.85057 0 650600 -380.85057 -380.85057 -0.001157117 0.014401969 -0.0037054829 -0.014167837 -380.85057 0 650700 -380.85057 -380.85057 2.427491e-07 -5.0334841e-05 6.8810821e-05 -1.7747732e-05 -380.85057 0 650800 -380.85057 -380.85057 1.2622471e-07 1.5049625e-07 1.2589115e-07 1.0228675e-07 -380.85057 0 650875 -380.85057 -380.85057 1.2448291e-09 6.9310237e-09 4.6779436e-09 -7.87448e-09 -380.85057 0 Loop time of 0.591515 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.847117096 -380.850569707 -380.850569707 Force two-norm initial, final = 0.945441 1.55338e-11 Force max component initial, final = 0.830329 1.01269e-11 Final line search alpha, max atom move = 1 1.01269e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5328 | 0.5328 | 0.5328 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 2.05 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.12 Other | | 0.04581 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650875 -380.83692 -380.83692 -100.73475 126.36033 207.33684 -635.90144 -380.83692 0 650900 -380.84903 -380.84903 99.475481 277.08928 -217.19426 238.53143 -380.84903 0 651000 -380.85837 -380.85837 114.54286 344.46301 287.18451 -288.01894 -380.85837 0 651100 -380.86051 -380.86051 -21.433793 -29.153674 17.211334 -52.35904 -380.86051 0 651200 -380.86083 -380.86083 0.93262433 0.55620071 5.8016253 -3.559953 -380.86083 0 651300 -380.86085 -380.86085 0.19732332 1.3774038 -0.66991581 -0.11551798 -380.86085 0 651400 -380.86085 -380.86085 -0.28337351 -0.16553958 -0.21396305 -0.47061789 -380.86085 0 651500 -380.86085 -380.86085 0.0044054813 0.012859561 0.0099646415 -0.0096077588 -380.86085 0 651600 -380.86085 -380.86085 -5.4608445e-05 -6.1712825e-05 1.7220785e-05 -0.00011933329 -380.86085 0 651700 -380.86085 -380.86085 -3.1633296e-08 -2.1472396e-08 -2.8452865e-08 -4.4974628e-08 -380.86085 0 651738 -380.86085 -380.86085 9.3302956e-09 9.0489895e-09 1.5061267e-08 3.8806299e-09 -380.86085 0 Loop time of 0.752277 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.836918416 -380.860853685 -380.860853685 Force two-norm initial, final = 0.962934 2.88134e-11 Force max component initial, final = 0.817822 1.92954e-11 Final line search alpha, max atom move = 1 1.92954e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67772 | 0.67772 | 0.67772 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 2.05 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.12 Other | | 0.05805 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651738 -380.96744 -380.96744 -863.59303 -294.90651 -151.89291 -2143.9797 -380.96744 0 651800 -381.10976 -381.10976 -48.965593 -257.72352 136.58599 -25.759253 -381.10976 0 651900 -381.12973 -381.12973 14.012713 2.989221 16.282682 22.766235 -381.12973 0 652000 -381.1299 -381.1299 -1.0746402 -3.0384565 -3.4602949 3.2748308 -381.1299 0 652100 -381.1299 -381.1299 -0.00056911763 -0.0088035639 -0.0034991151 0.010595326 -381.1299 0 652113 -381.1299 -381.1299 0.0023439546 0.033899843 0.027268911 -0.054136891 -381.1299 0 Loop time of 0.358293 on 1 procs for 375 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.967439278 -381.129904064 -381.129904064 Force two-norm initial, final = 2.881 9.10135e-05 Force max component initial, final = 2.74665 6.93671e-05 Final line search alpha, max atom move = 1 6.93671e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30483 | 0.30483 | 0.30483 | 0.0 | 85.08 Neigh | 0.018143 | 0.018143 | 0.018143 | 0.0 | 5.06 Comm | 0.0080583 | 0.0080583 | 0.0080583 | 0.0 | 2.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.10 Other | | 0.02682 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14908 ave 14908 max 14908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14908 Ave neighs/atom = 128.517 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652113 -381.42794 -381.42794 -912.22465 -308.18636 -89.976244 -2338.5114 -381.42794 0 652200 -381.50224 -381.50224 18.970288 20.03652 37.123131 -0.24878767 -381.50224 0 652300 -381.5023 -381.5023 0.14454024 0.20025819 0.12834727 0.10501527 -381.5023 0 652400 -381.5023 -381.5023 0.031647667 0.019874959 0.1784326 -0.10336455 -381.5023 0 652500 -381.5023 -381.5023 -0.0037561637 -0.0031101336 -0.0014112864 -0.0067470711 -381.5023 0 652600 -381.5023 -381.5023 -1.328872e-05 -5.3128348e-06 -2.4295745e-05 -1.0257579e-05 -381.5023 0 652700 -381.5023 -381.5023 -1.9503456e-08 -2.0286994e-08 -2.6050724e-08 -1.2172651e-08 -381.5023 0 652761 -381.5023 -381.5023 1.7190627e-09 1.9235034e-09 6.6518536e-11 3.167166e-09 -381.5023 0 Loop time of 0.591514 on 1 procs for 648 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.427943372 -381.502300661 -381.502300661 Force two-norm initial, final = 3.168 6.76131e-12 Force max component initial, final = 2.97584 4.02995e-12 Final line search alpha, max atom move = 1 4.02995e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53311 | 0.53311 | 0.53311 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011826 | 0.011826 | 0.011826 | 0.0 | 2.00 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.04574 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652761 -381.79287 -381.79287 -876.69508 -600.83056 109.83883 -2139.0935 -381.79287 0 652800 -381.87523 -381.87523 -47.907821 456.11389 -108.69714 -491.14021 -381.87523 0 652900 -381.87867 -381.87867 -2.9812881 -2.2940359 -5.8131502 -0.83667804 -381.87867 0 653000 -381.87872 -381.87872 -0.21833921 -0.48419191 0.29336774 -0.46419344 -381.87872 0 653100 -381.87872 -381.87872 -0.10756893 0.090633601 -0.32848759 -0.0848528 -381.87872 0 653200 -381.87872 -381.87872 2.128705e-06 3.892326e-06 2.9589046e-06 -4.6511547e-07 -381.87872 0 653300 -381.87872 -381.87872 -1.097689e-08 -2.9578326e-08 -5.1910944e-09 1.8387504e-09 -381.87872 0 653372 -381.87872 -381.87872 -1.4837314e-10 1.3824416e-09 4.3923949e-11 -1.8714849e-09 -381.87872 0 Loop time of 0.532433 on 1 procs for 611 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.792870653 -381.878719737 -381.878719737 Force two-norm initial, final = 3.00953 3.36216e-12 Force max component initial, final = 2.71427 2.3744e-12 Final line search alpha, max atom move = 1 2.3744e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4809 | 0.4809 | 0.4809 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 1.98 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.04024 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14920 ave 14920 max 14920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14920 Ave neighs/atom = 128.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653372 -382.16172 -382.16172 -1425.3374 -1970.2402 -25.535904 -2280.2361 -382.16172 0 653400 -382.29141 -382.29141 -201.51422 -210.44743 -178.30853 -215.78671 -382.29141 0 653500 -382.31215 -382.31215 -70.509305 -107.49202 -75.632712 -28.403184 -382.31215 0 653600 -382.31336 -382.31336 -0.39916001 -0.49037179 0.28247162 -0.98957986 -382.31336 0 653700 -382.31336 -382.31336 -1.1001897 0.23936433 -2.1281705 -1.4117628 -382.31336 0 653800 -382.31336 -382.31336 0.1040995 0.10879313 0.086346712 0.11715866 -382.31336 0 653900 -382.31336 -382.31336 0.0025584819 -0.00011364975 0.0044274956 0.0033615998 -382.31336 0 654000 -382.31336 -382.31336 0.0024108391 0.0009697442 0.0021454359 0.0041173372 -382.31336 0 654018 -382.31336 -382.31336 0.00011544723 -0.00036239695 -0.00021259181 0.00092133044 -382.31336 0 Loop time of 0.57804 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.161715655 -382.313363874 -382.313363874 Force two-norm initial, final = 3.97356 1.41306e-06 Force max component initial, final = 2.88465 1.165e-06 Final line search alpha, max atom move = 1 1.165e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51843 | 0.51843 | 0.51843 | 0.0 | 89.69 Neigh | 0.0029922 | 0.0029922 | 0.0029922 | 0.0 | 0.52 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 2.05 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.12 Other | | 0.04391 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249 ave 2249 max 2249 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: 15012 ave 15012 max 15012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15012 Ave neighs/atom = 129.414 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654018 -382.6552 -382.6552 -1138.9443 -1499.3689 283.43149 -2200.8954 -382.6552 0 654100 -383.05348 -383.05348 315.47463 226.14597 486.7083 233.56961 -383.05348 0 654200 -383.08074 -383.08074 -52.129052 1.1162001 -173.30858 15.805222 -383.08074 0 654300 -383.08157 -383.08157 14.597584 -1.2362893 31.345127 13.683914 -383.08157 0 654400 -383.08159 -383.08159 0.0061472144 -0.073898809 0.043536498 0.048803953 -383.08159 0 654500 -383.08159 -383.08159 0.02503724 0.029054564 -0.01904036 0.065097515 -383.08159 0 654554 -383.08159 -383.08159 0.004066304 0.013693415 -0.0075534515 0.0060589489 -383.08159 0 Loop time of 0.535122 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.655198613 -383.081590428 -383.081590428 Force two-norm initial, final = 3.53093 2.42598e-05 Force max component initial, final = 2.76608 1.69197e-05 Final line search alpha, max atom move = 1 1.69197e-05 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45059 | 0.45059 | 0.45059 | 0.0 | 84.20 Neigh | 0.028323 | 0.028323 | 0.028323 | 0.0 | 5.29 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 2.09 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.11 Other | | 0.0443 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2239 ave 2239 max 2239 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: 15176 ave 15176 max 15176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15176 Ave neighs/atom = 130.828 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654554 -383.6856 -383.6856 -1971.6712 -3041.3634 -109.34703 -2764.3032 -383.6856 0 654600 -384.06019 -384.06019 2.0231728 32.977524 59.743395 -86.651401 -384.06019 0 654700 -384.08158 -384.08158 32.053428 64.18854 -7.0152167 38.986961 -384.08158 0 654800 -384.08197 -384.08197 4.6975822 4.8569783 8.6320179 0.60375044 -384.08197 0 654900 -384.08198 -384.08198 -0.32582445 -0.3217657 -0.17667287 -0.4790348 -384.08198 0 655000 -384.08198 -384.08198 -0.0076490944 -0.0054338358 -0.013950998 -0.0035624499 -384.08198 0 655100 -384.08198 -384.08198 -0.0005046818 -0.00095932174 0.00023630589 -0.00079102955 -384.08198 0 655162 -384.08198 -384.08198 2.97432e-05 6.972656e-05 -5.5302733e-05 7.4805771e-05 -384.08198 0 Loop time of 0.575844 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.685596498 -384.081982896 -384.081982896 Force two-norm initial, final = 5.30056 2.42465e-07 Force max component initial, final = 3.77436 9.29786e-08 Final line search alpha, max atom move = 1 9.29786e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50216 | 0.50216 | 0.50216 | 0.0 | 87.20 Neigh | 0.018266 | 0.018266 | 0.018266 | 0.0 | 3.17 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 2.03 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.11 Other | | 0.04297 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2225 ave 2225 max 2225 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: 15212 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15212 Ave neighs/atom = 131.138 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655162 -384.80177 -384.80177 -2041.9171 -3600.0632 -65.193049 -2460.495 -384.80177 0 655200 -385.0897 -385.0897 159.12038 436.07576 488.85186 -447.56649 -385.0897 0 655300 -385.10627 -385.10627 -70.208701 -62.617026 -101.02594 -46.983133 -385.10627 0 655400 -385.10636 -385.10636 -1.5554849 -2.591452 -0.63648259 -1.43852 -385.10636 0 655500 -385.10636 -385.10636 -0.13964737 -0.0079927829 0.12709781 -0.53804712 -385.10636 0 655600 -385.10636 -385.10636 -0.00017659002 -0.0001939911 -0.0002461018 -8.9677169e-05 -385.10636 0 655700 -385.10636 -385.10636 3.844324e-08 4.3485506e-07 -1.3854223e-06 1.065897e-06 -385.10636 0 655774 -385.10636 -385.10636 1.4497506e-09 1.1387688e-09 4.2571738e-10 2.7847656e-09 -385.10636 0 Loop time of 0.560079 on 1 procs for 612 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.801771867 -385.106364744 -385.106364744 Force two-norm initial, final = 5.53192 5.74118e-12 Force max component initial, final = 4.43236 3.42869e-12 Final line search alpha, max atom move = 1 3.42869e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5067 | 0.5067 | 0.5067 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010915 | 0.010915 | 0.010915 | 0.0 | 1.95 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.13 Other | | 0.04163 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2225 ave 2225 max 2225 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: 15268 ave 15268 max 15268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15268 Ave neighs/atom = 131.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655774 -385.67607 -385.67607 -1186.8748 -2437.8584 -34.462236 -1088.3038 -385.67607 0 655800 -385.76234 -385.76234 5.4132787 55.42449 -62.89893 23.714276 -385.76234 0 655900 -385.76791 -385.76791 3.5087661 3.6439872 4.1943459 2.6879653 -385.76791 0 656000 -385.76794 -385.76794 0.17855493 1.7053813 0.18484329 -1.3545598 -385.76794 0 656100 -385.76794 -385.76794 5.3368588e-05 0.00031049106 -0.00038148453 0.00023109924 -385.76794 0 656200 -385.76794 -385.76794 1.283868e-08 9.727968e-09 1.2615843e-08 1.617223e-08 -385.76794 0 656212 -385.76794 -385.76794 5.0548258e-09 4.5871142e-09 -1.1825891e-09 1.1759952e-08 -385.76794 0 Loop time of 0.396556 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.676068183 -385.767937973 -385.767937973 Force two-norm initial, final = 3.38089 1.57746e-11 Force max component initial, final = 2.98389 1.43839e-11 Final line search alpha, max atom move = 1 1.43839e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35819 | 0.35819 | 0.35819 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079901 | 0.0079901 | 0.0079901 | 0.0 | 2.01 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.12 Other | | 0.02981 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 15316 ave 15316 max 15316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15316 Ave neighs/atom = 132.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656212 -386.10125 -386.10125 -1723.6974 -2780.3789 -886.10333 -1504.6101 -386.10125 0 656300 -386.17125 -386.17125 -21.902688 -6.9582033 -20.057088 -38.692773 -386.17125 0 656400 -386.17136 -386.17136 -4.4443712 -4.6726969 -3.3876279 -5.2727889 -386.17136 0 656500 -386.17136 -386.17136 0.24279251 0.14907287 0.37895658 0.20034809 -386.17136 0 656600 -386.17136 -386.17136 -4.6701318e-05 -0.0026846392 0.00058940147 0.0019551338 -386.17136 0 656668 -386.17136 -386.17136 8.0910787e-07 -3.8410609e-06 3.0335731e-06 3.2348114e-06 -386.17136 0 Loop time of 0.40208 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.101246135 -386.171364172 -386.171364172 Force two-norm initial, final = 4.09597 1.10581e-08 Force max component initial, final = 3.39517 4.68699e-09 Final line search alpha, max atom move = 1 4.68699e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36444 | 0.36444 | 0.36444 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077786 | 0.0077786 | 0.0077786 | 0.0 | 1.93 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.13 Other | | 0.02929 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15316 ave 15316 max 15316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15316 Ave neighs/atom = 132.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656668 -386.43166 -386.43166 -2233.0546 -3083.5539 -1661.1341 -1954.4757 -386.43166 0 656700 -386.53352 -386.53352 -133.52017 -1.7328357 -298.99444 -99.833235 -386.53352 0 656800 -386.54857 -386.54857 1.604583 -11.925118 55.166831 -38.427965 -386.54857 0 656900 -386.54877 -386.54877 -0.91462714 0.38836408 -4.3541356 1.2218901 -386.54877 0 657000 -386.54877 -386.54877 0.0013572979 0.00019369167 0.00011596408 0.0037622381 -386.54877 0 657100 -386.54877 -386.54877 1.1217929e-08 2.0845355e-08 -2.2862401e-08 3.5670833e-08 -386.54877 0 657109 -386.54877 -386.54877 -1.2483874e-07 2.0563427e-07 -3.7840023e-07 -2.0175027e-07 -386.54877 0 Loop time of 0.404548 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.431660905 -386.548766346 -386.548766346 Force two-norm initial, final = 4.98749 5.78343e-10 Force max component initial, final = 3.75466 4.58269e-10 Final line search alpha, max atom move = 1 4.58269e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36627 | 0.36627 | 0.36627 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078528 | 0.0078528 | 0.0078528 | 0.0 | 1.94 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.02986 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 132.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657109 -386.81926 -386.81926 -2313.3391 -2207.0238 -1952.3857 -2780.6077 -386.81926 0 657200 -387.00866 -387.00866 19.853369 27.364702 20.021309 12.174097 -387.00866 0 657300 -387.00989 -387.00989 -1.4587444 0.36858352 -2.5847816 -2.160035 -387.00989 0 657400 -387.0099 -387.0099 -0.0001517337 0.00025251803 -0.0021376953 0.0014299761 -387.0099 0 657500 -387.0099 -387.0099 7.0084168e-07 6.0140083e-07 6.9058232e-07 8.105419e-07 -387.0099 0 657600 -387.0099 -387.0099 6.6474675e-09 7.2437964e-09 5.0470318e-09 7.6515743e-09 -387.0099 0 657640 -387.0099 -387.0099 -1.8781735e-09 -2.0850476e-09 -1.2549767e-09 -2.2944962e-09 -387.0099 0 Loop time of 0.486617 on 1 procs for 531 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.819264658 -387.009902246 -387.009902246 Force two-norm initial, final = 5.04024 4.78446e-12 Force max component initial, final = 3.37118 2.78227e-12 Final line search alpha, max atom move = 1 2.78227e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44123 | 0.44123 | 0.44123 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093906 | 0.0093906 | 0.0093906 | 0.0 | 1.93 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.12 Other | | 0.03534 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657640 -387.42634 -387.42634 -3227.5961 -2970.0851 -2531.3181 -4181.3852 -387.42634 0 657700 -387.77438 -387.77438 -9.4636799 35.50639 -89.565804 25.668373 -387.77438 0 657800 -387.78359 -387.78359 -37.836397 -79.945435 -25.092186 -8.4715708 -387.78359 0 657900 -387.78367 -387.78367 0.18316592 0.20844268 0.17160664 0.16944843 -387.78367 0 658000 -387.78367 -387.78367 -0.0006788335 -0.00094035943 -0.00083206677 -0.00026407431 -387.78367 0 658100 -387.78367 -387.78367 4.4364255e-08 4.5427317e-08 4.2433529e-08 4.523192e-08 -387.78367 0 658191 -387.78367 -387.78367 6.3544298e-10 -6.5511474e-10 2.2654284e-09 2.9601532e-10 -387.78367 0 Loop time of 0.526817 on 1 procs for 551 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.426336408 -387.783665593 -387.783665593 Force two-norm initial, final = 7.0289 3.47834e-12 Force max component initial, final = 5.04126 2.7085e-12 Final line search alpha, max atom move = 1 2.7085e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46764 | 0.46764 | 0.46764 | 0.0 | 88.77 Neigh | 0.0072896 | 0.0072896 | 0.0072896 | 0.0 | 1.38 Comm | 0.010185 | 0.010185 | 0.010185 | 0.0 | 1.93 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.11 Other | | 0.04101 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658191 -388.33076 -388.33076 -2409.3005 -1223.8512 -2624.6896 -3379.3607 -388.33076 0 658200 -388.64197 -388.64197 -5261.9213 -6115.5396 -2846.6091 -6823.6153 -388.64197 0 658300 -388.80336 -388.80336 -103.06549 -145.18425 53.149229 -217.16144 -388.80336 0 658400 -388.80481 -388.80481 2.0027875 0.57704885 0.64174653 4.7895671 -388.80481 0 658500 -388.80483 -388.80483 -0.0049523699 -0.015906733 -0.0037313628 0.0047809865 -388.80483 0 658600 -388.80483 -388.80483 2.0349624e-09 1.7679854e-09 1.3438338e-08 -9.1014364e-09 -388.80483 0 658637 -388.80483 -388.80483 -2.4301526e-09 -3.0153429e-09 -3.4093067e-09 -8.6580828e-10 -388.80483 0 Loop time of 0.432998 on 1 procs for 446 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.330764087 -388.804826731 -388.804826731 Force two-norm initial, final = 5.5093 8.97931e-12 Force max component initial, final = 4.0457 4.05824e-12 Final line search alpha, max atom move = 1 4.05824e-12 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37805 | 0.37805 | 0.37805 | 0.0 | 87.31 Neigh | 0.015337 | 0.015337 | 0.015337 | 0.0 | 3.54 Comm | 0.009088 | 0.009088 | 0.009088 | 0.0 | 2.10 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.02991 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658637 -389.03525 -389.03525 -227.32254 333.90197 -617.23629 -398.63328 -389.03525 0 658700 -389.14158 -389.14158 -44.030055 6.9293966 -67.394541 -71.625021 -389.14158 0 658800 -389.14199 -389.14199 0.69356422 0.90630869 0.047802549 1.1265814 -389.14199 0 658900 -389.14199 -389.14199 0.0075273083 0.038167289 0.041344984 -0.056930348 -389.14199 0 659000 -389.14199 -389.14199 7.3928332e-06 1.080617e-05 2.0554092e-05 -9.1817624e-06 -389.14199 0 659100 -389.14199 -389.14199 9.0336383e-09 6.246139e-09 1.4882195e-08 5.9725809e-09 -389.14199 0 659123 -389.14199 -389.14199 -2.7816664e-09 -7.2253329e-09 3.6358305e-10 -1.4832494e-09 -389.14199 0 Loop time of 0.451154 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035246139 -389.141989491 -389.141989491 Force two-norm initial, final = 1.4247 8.91711e-12 Force max component initial, final = 0.734493 8.58836e-12 Final line search alpha, max atom move = 1 8.58836e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40896 | 0.40896 | 0.40896 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085452 | 0.0085452 | 0.0085452 | 0.0 | 1.89 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.12 Other | | 0.03302 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659123 -388.18082 -388.18082 2236.1712 1526.7684 2703.5263 2478.219 -388.18082 0 659200 -388.33304 -388.33304 -4.0531121 -3.9922957 -5.1078963 -3.0591442 -388.33304 0 659300 -388.33305 -388.33305 -0.0027414479 -0.0061964863 0.00052649838 -0.0025543559 -388.33305 0 659400 -388.33305 -388.33305 -4.9109405e-06 -1.6721685e-05 2.8824654e-06 -8.936024e-07 -388.33305 0 659500 -388.33305 -388.33305 1.5119177e-08 1.84661e-08 1.1816389e-08 1.5075041e-08 -388.33305 0 659531 -388.33305 -388.33305 -1.1136645e-09 -4.6612055e-09 -2.0822187e-09 3.4024307e-09 -388.33305 0 Loop time of 0.379618 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.180817809 -388.333054823 -388.333054823 Force two-norm initial, final = 4.8841 7.46906e-12 Force max component initial, final = 3.21511 5.56004e-12 Final line search alpha, max atom move = 1 5.56004e-12 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34452 | 0.34452 | 0.34452 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072169 | 0.0072169 | 0.0072169 | 0.0 | 1.90 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.13 Other | | 0.0273 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659531 -386.3999 -386.3999 5740.6227 5701.5263 5986.0808 5534.2608 -386.3999 0 659600 -386.80696 -386.80696 -7.702603 -9.4118383 -12.182893 -1.5130778 -386.80696 0 659700 -386.80716 -386.80716 0.0021843021 -0.18767002 1.4074179 -1.213195 -386.80716 0 659800 -386.80716 -386.80716 -0.00053305716 -0.00024081887 -0.00094733752 -0.0004110151 -386.80716 0 659826 -386.80716 -386.80716 3.411974e-06 1.3018898e-05 -4.9338939e-06 2.1509182e-06 -386.80716 0 Loop time of 0.279476 on 1 procs for 295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.399903876 -386.807159895 -386.807159895 Force two-norm initial, final = 12.0315 4.25915e-08 Force max component initial, final = 7.13336 1.56003e-08 Final line search alpha, max atom move = 1 1.56003e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25345 | 0.25345 | 0.25345 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054908 | 0.0054908 | 0.0054908 | 0.0 | 1.96 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.12 Other | | 0.02015 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659826 -384.62771 -384.62771 7786.0021 6423.2805 7793.6456 9141.0802 -384.62771 0 659900 -385.37096 -385.37096 -365.67523 -669.59759 -107.77922 -319.64888 -385.37096 0 660000 -385.39605 -385.39605 -48.812197 -58.236629 61.464708 -149.66467 -385.39605 0 660100 -385.39738 -385.39738 -2.9183604 -0.2147222 -5.2693834 -3.2709756 -385.39738 0 660200 -385.39738 -385.39738 0.013139009 0.69416747 -0.14756602 -0.50718442 -385.39738 0 660300 -385.39738 -385.39738 0.014265777 0.075658091 0.032641011 -0.065501769 -385.39738 0 660400 -385.39738 -385.39738 0.0064067547 -0.015860612 1.732915e-05 0.035063547 -385.39738 0 660500 -385.39738 -385.39738 0.00034518502 0.00088926725 0.00086316315 -0.00071687534 -385.39738 0 660600 -385.39738 -385.39738 1.2197116e-06 1.5104143e-06 7.4634831e-07 1.4023722e-06 -385.39738 0 660690 -385.39738 -385.39738 -1.1723419e-08 -1.1270774e-08 -9.6344639e-09 -1.4265018e-08 -385.39738 0 Loop time of 0.794019 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.62770679 -385.397383947 -385.397383947 Force two-norm initial, final = 16.5564 2.48952e-11 Force max component initial, final = 10.9596 1.70471e-11 Final line search alpha, max atom move = 1 1.70471e-11 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71903 | 0.71903 | 0.71903 | 0.0 | 90.56 Neigh | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.06 Comm | 0.015358 | 0.015358 | 0.015358 | 0.0 | 1.93 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.13 Other | | 0.05801 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660690 -383.85895 -383.85895 6284.7058 4984.2648 5736.8683 8132.9843 -383.85895 0 660700 -384.24976 -384.24976 -217.94201 -210.19607 -142.89808 -300.73187 -384.24976 0 660800 -384.36575 -384.36575 -18.212637 20.894593 -111.05845 35.525941 -384.36575 0 660900 -384.37078 -384.37078 0.19121319 -6.7138237 -0.635851 7.9233142 -384.37078 0 661000 -384.37081 -384.37081 -1.2016775 -2.0942504 -1.809626 0.29884406 -384.37081 0 661100 -384.37081 -384.37081 -0.023015066 -0.091652554 -0.0074861813 0.030093536 -384.37081 0 661200 -384.37081 -384.37081 -0.0027850405 -0.0046678686 -0.0023504391 -0.0013368137 -384.37081 0 661300 -384.37081 -384.37081 -0.00030102836 -0.00013577859 -0.00032924494 -0.00043806153 -384.37081 0 661400 -384.37081 -384.37081 -5.8812165e-06 -9.5579241e-06 1.7978237e-06 -9.883549e-06 -384.37081 0 661479 -384.37081 -384.37081 1.8909857e-08 3.6052339e-08 2.2074348e-08 -1.3971164e-09 -384.37081 0 Loop time of 0.748674 on 1 procs for 789 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.858947806 -384.370808149 -384.370808149 Force two-norm initial, final = 13.704 5.55166e-11 Force max component initial, final = 9.85672 4.40821e-11 Final line search alpha, max atom move = 1 4.40821e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65906 | 0.65906 | 0.65906 | 0.0 | 88.03 Neigh | 0.01831 | 0.01831 | 0.01831 | 0.0 | 2.45 Comm | 0.015495 | 0.015495 | 0.015495 | 0.0 | 2.07 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.11 Other | | 0.05479 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661479 -383.31505 -383.31505 4586.2674 4007.0655 3344.7164 6407.0203 -383.31505 0 661500 -383.54273 -383.54273 174.99258 -278.13979 593.07549 210.04206 -383.54273 0 661600 -383.83082 -383.83082 -605.7465 -631.84016 -630.41547 -554.98386 -383.83082 0 661700 -383.87858 -383.87858 28.31466 20.828889 57.390868 6.7242247 -383.87858 0 661800 -383.8798 -383.8798 0.59258733 1.9978251 2.8227551 -3.0428182 -383.8798 0 661900 -383.8798 -383.8798 0.031975691 0.033067926 0.02591782 0.036941327 -383.8798 0 662000 -383.8798 -383.8798 2.5992054e-07 1.9002509e-06 1.4317878e-06 -2.5522771e-06 -383.8798 0 662100 -383.8798 -383.8798 8.6295541e-09 6.9063309e-09 8.9613817e-09 1.002095e-08 -383.8798 0 662118 -383.8798 -383.8798 -3.1718622e-09 1.8851788e-10 -6.3355841e-09 -3.3685204e-09 -383.8798 0 Loop time of 0.600343 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.315050295 -383.879799265 -383.879799265 Force two-norm initial, final = 10.2815 1.06427e-11 Force max component initial, final = 7.84069 7.86792e-12 Final line search alpha, max atom move = 1 7.86792e-12 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52437 | 0.52437 | 0.52437 | 0.0 | 87.35 Neigh | 0.018808 | 0.018808 | 0.018808 | 0.0 | 3.13 Comm | 0.012143 | 0.012143 | 0.012143 | 0.0 | 2.02 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.11 Other | | 0.0442 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662118 -383.30193 -383.30193 2672.2031 1484.8004 1728.5355 4803.2735 -383.30193 0 662200 -383.45793 -383.45793 -52.577792 71.724793 -567.40841 337.95024 -383.45793 0 662300 -383.46228 -383.46228 1.739539 2.4249846 1.7965414 0.9970911 -383.46228 0 662400 -383.46229 -383.46229 -0.0054724954 -0.0043606305 -0.0072354858 -0.0048213699 -383.46229 0 662500 -383.46229 -383.46229 -0.00016647516 -0.00017580788 -0.00016168229 -0.00016193531 -383.46229 0 662592 -383.46229 -383.46229 1.6987973e-08 1.8232945e-08 8.2379869e-09 2.4492987e-08 -383.46229 0 Loop time of 0.449574 on 1 procs for 474 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.30193069 -383.462289473 -383.462289473 Force two-norm initial, final = 6.6952 4.24989e-11 Force max component initial, final = 5.95594 3.03323e-11 Final line search alpha, max atom move = 1 3.03323e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40219 | 0.40219 | 0.40219 | 0.0 | 89.46 Neigh | 0.0061431 | 0.0061431 | 0.0061431 | 0.0 | 1.37 Comm | 0.0088925 | 0.0088925 | 0.0088925 | 0.0 | 1.98 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.13 Other | | 0.03171 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14972 ave 14972 max 14972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14972 Ave neighs/atom = 129.069 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662592 -382.80984 -382.80984 2996.7132 2726.5951 1419.5787 4843.9658 -382.80984 0 662600 -382.87702 -382.87702 843.7305 1459.3393 -843.69659 1915.5487 -382.87702 0 662700 -383.00405 -383.00405 46.345533 -156.22614 -131.55048 426.81322 -383.00405 0 662800 -383.01163 -383.01163 -5.1753748 6.5959244 -19.736491 -2.3855575 -383.01163 0 662900 -383.01191 -383.01191 -0.82122125 -0.43284008 -0.41148659 -1.6193371 -383.01191 0 663000 -383.01191 -383.01191 0.089883644 -0.18943371 0.15693183 0.30215281 -383.01191 0 663100 -383.01191 -383.01191 -2.9018285e-06 2.3472577e-05 -1.4896219e-05 -1.7281843e-05 -383.01191 0 663200 -383.01191 -383.01191 5.8466072e-09 5.890519e-09 4.9158899e-09 6.7334127e-09 -383.01191 0 663211 -383.01191 -383.01191 8.2748378e-11 3.1836456e-10 8.3704032e-10 -9.0715975e-10 -383.01191 0 Loop time of 0.591578 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.809837132 -383.011911273 -383.011911273 Force two-norm initial, final = 7.21214 4.35027e-12 Force max component initial, final = 6.03457 1.12932e-12 Final line search alpha, max atom move = 1 1.12932e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50582 | 0.50582 | 0.50582 | 0.0 | 85.50 Neigh | 0.023405 | 0.023405 | 0.023405 | 0.0 | 3.96 Comm | 0.01327 | 0.01327 | 0.01327 | 0.0 | 2.24 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.12 Other | | 0.04821 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260 ave 2260 max 2260 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663211 -382.21655 -382.21655 2635.5738 3318.2005 820.58955 3767.9313 -382.21655 0 663300 -382.39863 -382.39863 -19.771271 198.04732 -219.98203 -37.379096 -382.39863 0 663400 -382.40389 -382.40389 40.941537 55.808378 87.31079 -20.294557 -382.40389 0 663500 -382.40416 -382.40416 -0.90404154 -1.7498169 1.4182942 -2.3806019 -382.40416 0 663600 -382.40416 -382.40416 -0.0041543658 -0.01612712 -0.017395814 0.021059837 -382.40416 0 663700 -382.40416 -382.40416 -0.0046998012 -0.0058549572 -0.0060004308 -0.0022440157 -382.40416 0 663800 -382.40416 -382.40416 -8.8841545e-05 1.8768345e-05 -0.00058540442 0.00030011144 -382.40416 0 663870 -382.40416 -382.40416 -2.522826e-05 -7.3575912e-05 -2.9611019e-05 2.7502151e-05 -382.40416 0 Loop time of 0.615784 on 1 procs for 659 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.216548735 -382.40416074 -382.40416074 Force two-norm initial, final = 6.49069 1.24594e-07 Force max component initial, final = 4.72573 9.27666e-08 Final line search alpha, max atom move = 1 9.27666e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55836 | 0.55836 | 0.55836 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011934 | 0.011934 | 0.011934 | 0.0 | 1.94 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.12 Other | | 0.04466 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663870 -381.38344 -381.38344 2823.5808 3914.2471 507.15924 4049.336 -381.38344 0 663900 -381.60383 -381.60383 23.654441 -143.14061 -208.51676 422.6207 -381.60383 0 664000 -381.64991 -381.64991 43.234375 75.686648 38.745347 15.27113 -381.64991 0 664100 -381.65078 -381.65078 -4.929687 -10.66806 -8.1744613 4.05346 -381.65078 0 664200 -381.65079 -381.65079 -1.2107462 -0.7039895 -1.0596394 -1.8686098 -381.65079 0 664300 -381.65079 -381.65079 -0.14900482 -0.088916366 -0.21064854 -0.14744957 -381.65079 0 664400 -381.65079 -381.65079 -0.023258899 -0.051106892 0.011711959 -0.030381765 -381.65079 0 664500 -381.65079 -381.65079 -0.0031303665 0.0047512234 -0.008852497 -0.0052898258 -381.65079 0 664600 -381.65079 -381.65079 -9.135718e-07 -3.8384075e-06 1.9875491e-05 -1.8777799e-05 -381.65079 0 664642 -381.65079 -381.65079 2.506667e-07 2.7506878e-06 -7.2985486e-07 -1.2688328e-06 -381.65079 0 Loop time of 0.702625 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.383435702 -381.650788353 -381.650788353 Force two-norm initial, final = 7.3682 3.96085e-09 Force max component initial, final = 5.10664 3.48632e-09 Final line search alpha, max atom move = 1 3.48632e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63437 | 0.63437 | 0.63437 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014236 | 0.014236 | 0.014236 | 0.0 | 2.03 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.12 Other | | 0.05307 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664642 -380.60102 -380.60102 2380.4191 3013.0624 109.53122 4018.6637 -380.60102 0 664700 -380.87267 -380.87267 -23.735122 -8.2025995 -63.286179 0.28341258 -380.87267 0 664800 -380.88658 -380.88658 0.89529302 -22.251295 11.16675 13.770424 -380.88658 0 664900 -380.88658 -380.88658 -0.73102375 -2.6874262 3.2700457 -2.7756907 -380.88658 0 665000 -380.88659 -380.88659 0.03070157 0.026304984 0.018220923 0.047578803 -380.88659 0 665100 -380.88659 -380.88659 -0.0026534024 -0.0029388494 -0.0038051718 -0.0012161861 -380.88659 0 665200 -380.88659 -380.88659 0.00040962385 0.00063436285 0.00060036814 -5.8594437e-06 -380.88659 0 665239 -380.88659 -380.88659 1.6739259e-06 -2.5227225e-05 6.0248103e-06 2.4224193e-05 -380.88659 0 Loop time of 0.536082 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.601020095 -380.886585275 -380.886585275 Force two-norm initial, final = 6.7857 7.21694e-08 Force max component initial, final = 5.09654 3.21476e-08 Final line search alpha, max atom move = 1 3.21476e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48369 | 0.48369 | 0.48369 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010905 | 0.010905 | 0.010905 | 0.0 | 2.03 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Other | | 0.04071 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665239 -379.99952 -379.99952 2330.8182 2878.9146 51.864942 4061.6751 -379.99952 0 665300 -380.27145 -380.27145 -101.4806 -74.055384 -147.98945 -82.396972 -380.27145 0 665400 -380.29367 -380.29367 16.835741 20.15612 11.495239 18.855864 -380.29367 0 665500 -380.29446 -380.29446 -10.031118 -6.2670193 5.2395335 -29.065868 -380.29446 0 665600 -380.29447 -380.29447 0.36528336 0.20194309 0.41754807 0.47635892 -380.29447 0 665700 -380.29447 -380.29447 0.00027821769 0.00030159868 0.00026638037 0.000266674 -380.29447 0 665793 -380.29447 -380.29447 -1.2386119e-05 -1.1717182e-05 -1.2480677e-05 -1.2960497e-05 -380.29447 0 Loop time of 0.507216 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.999518776 -380.294473307 -380.294473307 Force two-norm initial, final = 6.83927 2.76102e-08 Force max component initial, final = 5.17705 1.65369e-08 Final line search alpha, max atom move = 1 1.65369e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44333 | 0.44333 | 0.44333 | 0.0 | 87.40 Neigh | 0.0142 | 0.0142 | 0.0142 | 0.0 | 2.80 Comm | 0.010986 | 0.010986 | 0.010986 | 0.0 | 2.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.12 Other | | 0.03801 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 14920 ave 14920 max 14920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14920 Ave neighs/atom = 128.621 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665793 -379.76057 -379.76057 1500.338 1229.06 27.557326 3244.3966 -379.76057 0 665800 -379.90922 -379.90922 9.2924806 319.90485 -325.11526 33.087849 -379.90922 0 665900 -379.94713 -379.94713 152.30302 146.7829 194.86006 115.2661 -379.94713 0 666000 -379.9485 -379.9485 0.3488919 -1.5772384 2.8084773 -0.18456324 -379.9485 0 666100 -379.94851 -379.94851 0.018733076 0.11355934 -0.25951642 0.20215631 -379.94851 0 666200 -379.94851 -379.94851 -0.0002136442 -0.00055747321 -0.00015619404 7.2734661e-05 -379.94851 0 666300 -379.94851 -379.94851 -1.8640508e-08 2.8085565e-08 -3.7098986e-11 -8.3969989e-08 -379.94851 0 666393 -379.94851 -379.94851 -1.18667e-09 -1.787088e-09 7.9936055e-10 -2.5722825e-09 -379.94851 0 Loop time of 0.535666 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.760571493 -379.948508691 -379.948508691 Force two-norm initial, final = 4.93138 6.39848e-12 Force max component initial, final = 4.16087 3.29975e-12 Final line search alpha, max atom move = 1 3.29975e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48333 | 0.48333 | 0.48333 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 2.05 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.12 Other | | 0.04063 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666393 -379.62189 -379.62189 807.61554 168.03708 -176.83137 2431.6409 -379.62189 0 666400 -379.76273 -379.76273 -75.582434 173.7967 -96.198465 -304.34553 -379.76273 0 666500 -379.80207 -379.80207 30.028276 6.0844597 46.999209 37.001158 -379.80207 0 666600 -379.80559 -379.80559 -10.286209 -26.836555 -11.117173 7.0951017 -379.80559 0 666700 -379.80563 -379.80563 -0.20276096 -0.086141404 -0.49687094 -0.025270547 -379.80563 0 666800 -379.80563 -379.80563 -3.2761835e-05 -6.038507e-05 -0.00020432165 0.00016642121 -379.80563 0 666900 -379.80563 -379.80563 -1.1763268e-07 -2.7242602e-07 6.8314735e-07 -7.6361936e-07 -379.80563 0 666913 -379.80563 -379.80563 4.8293213e-07 5.2848327e-08 1.0226605e-06 3.7328761e-07 -379.80563 0 Loop time of 0.468646 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.621887022 -379.805629779 -379.805629779 Force two-norm initial, final = 3.71357 2.28104e-09 Force max component initial, final = 3.13135 1.32006e-09 Final line search alpha, max atom move = 1 1.32006e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41843 | 0.41843 | 0.41843 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095069 | 0.0095069 | 0.0095069 | 0.0 | 2.03 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.12 Other | | 0.04002 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666913 -379.71819 -379.71819 -336.16873 -789.07085 -701.1347 481.69936 -379.71819 0 667000 -379.86982 -379.86982 62.054658 41.293089 69.100537 75.770348 -379.86982 0 667100 -379.8726 -379.8726 -8.7110824 -1.446394 -6.8652478 -17.821605 -379.8726 0 667200 -379.87261 -379.87261 1.4710102 0.086221392 1.7443935 2.5824157 -379.87261 0 667300 -379.87261 -379.87261 -0.57739432 -1.1288482 0.34222132 -0.94555607 -379.87261 0 667400 -379.87261 -379.87261 -0.079831752 -0.1073827 -0.070809954 -0.061302605 -379.87261 0 667500 -379.87261 -379.87261 -0.0034215513 0.00031784049 -0.006244524 -0.0043379705 -379.87261 0 667600 -379.87261 -379.87261 -0.0033486798 -0.0079384716 -0.0036712548 0.001563687 -379.87261 0 667700 -379.87261 -379.87261 -6.334056e-07 -5.9182882e-07 -1.8393965e-06 5.3100847e-07 -379.87261 0 667772 -379.87261 -379.87261 2.4957226e-09 1.4777782e-09 5.4143676e-09 5.9502193e-10 -379.87261 0 Loop time of 0.775805 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.718188561 -379.872606784 -379.872606784 Force two-norm initial, final = 2.26298 9.09029e-12 Force max component initial, final = 1.01892 6.99164e-12 Final line search alpha, max atom move = 1 6.99164e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69926 | 0.69926 | 0.69926 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015952 | 0.015952 | 0.015952 | 0.0 | 2.06 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.12 Other | | 0.05949 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667772 -379.94289 -379.94289 -993.29802 -1671.4365 -1054.4371 -254.0205 -379.94289 0 667800 -380.09558 -380.09558 -185.37437 -327.11623 -137.7562 -91.250663 -380.09558 0 667900 -380.09768 -380.09768 17.486255 12.151755 22.785998 17.521011 -380.09768 0 668000 -380.09774 -380.09774 0.4000103 5.856868 -2.1437094 -2.5131277 -380.09774 0 668100 -380.09775 -380.09775 -0.066136782 -0.23437419 -0.30427559 0.34023943 -380.09775 0 668200 -380.09775 -380.09775 0.1014891 0.13535843 0.55844094 -0.38933206 -380.09775 0 668300 -380.09775 -380.09775 6.5259408e-05 4.5431415e-05 5.7374707e-06 0.00014460934 -380.09775 0 668400 -380.09775 -380.09775 6.8548754e-07 3.8266089e-07 1.3610597e-06 3.1274197e-07 -380.09775 0 668500 -380.09775 -380.09775 1.1808395e-09 4.4165491e-09 -1.7208265e-09 8.467959e-10 -380.09775 0 668546 -380.09775 -380.09775 6.363259e-10 1.533585e-09 1.5262704e-09 -1.1508777e-09 -380.09775 0 Loop time of 0.671776 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.942891081 -380.097747333 -380.097747333 Force two-norm initial, final = 2.97331 3.67149e-12 Force max component initial, final = 2.15904 1.97936e-12 Final line search alpha, max atom move = 1 1.97936e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60658 | 0.60658 | 0.60658 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013603 | 0.013603 | 0.013603 | 0.0 | 2.02 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.05064 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668546 -380.31363 -380.31363 -1589.0342 -1848.9444 -1565.152 -1353.0063 -380.31363 0 668600 -380.48157 -380.48157 510.69457 62.83558 1037.5806 431.66754 -380.48157 0 668700 -380.48744 -380.48744 -5.3518692 -9.8147975 -20.976484 14.735674 -380.48744 0 668800 -380.48753 -380.48753 -4.5855087 -0.10899587 -13.786467 0.1389362 -380.48753 0 668900 -380.48754 -380.48754 -0.042668354 -0.044223471 -0.04270453 -0.041077063 -380.48754 0 669000 -380.48754 -380.48754 -6.2065632e-06 -6.1137841e-06 -6.1619332e-06 -6.3439724e-06 -380.48754 0 669081 -380.48754 -380.48754 -1.6618676e-09 -1.9338554e-08 9.1545203e-09 5.1984303e-09 -380.48754 0 Loop time of 0.475541 on 1 procs for 535 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.313632728 -380.487538458 -380.487538458 Force two-norm initial, final = 3.79172 2.93379e-11 Force max component initial, final = 2.38364 2.48267e-11 Final line search alpha, max atom move = 1 2.48267e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4288 | 0.4288 | 0.4288 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098109 | 0.0098109 | 0.0098109 | 0.0 | 2.06 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.12 Other | | 0.03627 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669081 -380.74826 -380.74826 -1757.0597 -2048.4875 -1911.1811 -1311.5104 -380.74826 0 669100 -380.8912 -380.8912 -71.994492 -166.19075 166.81038 -216.6031 -380.8912 0 669200 -380.93865 -380.93865 8.9930839 19.71817 -9.9784099 17.239491 -380.93865 0 669300 -380.94236 -380.94236 -75.763547 -54.033233 -107.31444 -65.942971 -380.94236 0 669400 -380.9425 -380.9425 -0.81666392 0.5329267 -2.3971274 -0.58579103 -380.9425 0 669500 -380.9425 -380.9425 0.0115623 -0.0021468182 0.038312037 -0.0014783195 -380.9425 0 669600 -380.9425 -380.9425 -5.8109829e-05 0.00029675351 -0.00028547263 -0.00018561036 -380.9425 0 669700 -380.9425 -380.9425 1.3871781e-07 -2.1280186e-06 3.2017335e-07 2.2239987e-06 -380.9425 0 669800 -380.9425 -380.9425 2.2622127e-08 4.1069914e-08 1.2235268e-07 -9.5556211e-08 -380.9425 0 669852 -380.9425 -380.9425 -9.67277e-10 -3.390093e-10 -4.1688706e-09 1.6060489e-09 -380.9425 0 Loop time of 0.706028 on 1 procs for 771 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.748264241 -380.942503626 -380.942503626 Force two-norm initial, final = 4.12001 1.06644e-11 Force max component initial, final = 2.62903 5.31819e-12 Final line search alpha, max atom move = 1 5.31819e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62433 | 0.62433 | 0.62433 | 0.0 | 88.43 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 1.94 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 2.11 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.13 Other | | 0.05208 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669852 -381.25968 -381.25968 -2475.2924 -3253.1965 -2321.6414 -1851.0394 -381.25968 0 669900 -381.46202 -381.46202 -528.2073 -308.59708 -1254.0031 -22.021686 -381.46202 0 670000 -382.73381 -382.73381 -3326.2792 -3578.8482 -4695.6424 -1704.347 -382.73381 0 670100 -384.44877 -384.44877 299.65626 915.70765 -496.48683 479.74796 -384.44877 0 670200 -384.46774 -384.46774 -2.2561552 2.3859115 0.070794844 -9.2251719 -384.46774 0 670300 -384.46776 -384.46776 -0.34965719 -0.55893644 -0.22024205 -0.26979306 -384.46776 0 670400 -384.46776 -384.46776 -0.0014195142 0.0030351512 -0.0029285546 -0.0043651392 -384.46776 0 670500 -384.46776 -384.46776 -2.3808399e-05 -4.2360699e-05 -1.5041552e-05 -1.4022946e-05 -384.46776 0 670597 -384.46776 -384.46776 -1.0805316e-09 -2.6772546e-09 8.5188838e-10 -1.4162286e-09 -384.46776 0 Loop time of 0.697454 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.259680822 -384.467758824 -384.467758824 Force two-norm initial, final = 5.68469 5.54234e-12 Force max component initial, final = 4.14757 3.32513e-12 Final line search alpha, max atom move = 1 3.32513e-12 Iterations, force evaluations = 745 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61043 | 0.61043 | 0.61043 | 0.0 | 87.52 Neigh | 0.022136 | 0.022136 | 0.022136 | 0.0 | 3.17 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 2.05 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.12 Other | | 0.04964 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670597 -384.62932 -384.62932 -1440.1038 -1928.7381 -1612.6934 -778.87973 -384.62932 0 670600 -384.64003 -384.64003 2362.1796 4068.2539 1963.9566 1054.3283 -384.64003 0 670700 -384.71532 -384.71532 16.577714 24.047141 12.80124 12.884762 -384.71532 0 670800 -384.71564 -384.71564 -4.0721835 -6.6213213 -2.0514995 -3.5437296 -384.71564 0 670900 -384.71564 -384.71564 0.0070515918 0.13241635 -0.28050017 0.16923859 -384.71564 0 671000 -384.71564 -384.71564 -0.0053890309 0.012795997 0.00090656703 -0.029869657 -384.71564 0 671100 -384.71564 -384.71564 -1.6556338e-05 8.5237274e-05 5.7544528e-06 -0.00014066074 -384.71564 0 671197 -384.71564 -384.71564 -2.0030105e-05 -4.6417082e-05 1.5312321e-05 -2.8985553e-05 -384.71564 0 Loop time of 0.548686 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.629323791 -384.715637262 -384.715637262 Force two-norm initial, final = 3.35364 7.06838e-08 Force max component initial, final = 2.38895 5.74623e-08 Final line search alpha, max atom move = 1 5.74623e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49258 | 0.49258 | 0.49258 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 1.99 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.13 Other | | 0.0444 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671197 -384.7679 -384.7679 -925.2664 -1196.1732 -815.59443 -764.03154 -384.7679 0 671200 -384.79258 -384.79258 2827.964 4543.3752 1521.2984 2419.2184 -384.79258 0 671300 -384.8326 -384.8326 3.0142233 -16.036001 25.367655 -0.28898412 -384.8326 0 671400 -384.83267 -384.83267 1.6478125 3.1828005 -2.4614551 4.222092 -384.83267 0 671500 -384.83267 -384.83267 0.16727407 -0.027153421 0.38452736 0.14444827 -384.83267 0 671600 -384.83267 -384.83267 -0.0010521938 -0.0007701452 -0.0014725412 -0.00091389508 -384.83267 0 671700 -384.83267 -384.83267 1.7756281e-07 -5.6617282e-08 1.5449686e-07 4.3480884e-07 -384.83267 0 671779 -384.83267 -384.83267 -2.0057784e-08 -2.3200212e-08 -2.6346873e-08 -1.0626267e-08 -384.83267 0 Loop time of 0.521351 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.767898371 -384.832668746 -384.832668746 Force two-norm initial, final = 2.13067 4.55601e-11 Force max component initial, final = 1.47882 3.25403e-11 Final line search alpha, max atom move = 1 3.25403e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47099 | 0.47099 | 0.47099 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010622 | 0.010622 | 0.010622 | 0.0 | 2.04 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.13 Other | | 0.03895 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671779 -384.86344 -384.86344 -958.46203 -1138.6199 -444.1525 -1292.6137 -384.86344 0 671800 -384.90843 -384.90843 -197.84259 -347.22504 -205.67229 -40.630443 -384.90843 0 671900 -384.91821 -384.91821 10.401207 -15.0427 58.835513 -12.589192 -384.91821 0 672000 -384.91828 -384.91828 -0.036449266 0.11382931 -0.58070827 0.35753116 -384.91828 0 672100 -384.91828 -384.91828 0.0064214661 0.0089043285 0.0065194543 0.0038406155 -384.91828 0 672200 -384.91828 -384.91828 1.9475807e-09 2.4564273e-09 1.415195e-09 1.9711198e-09 -384.91828 0 672241 -384.91828 -384.91828 -8.8551917e-09 -6.2825955e-09 -2.5787332e-09 -1.7704246e-08 -384.91828 0 Loop time of 0.40418 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.863442652 -384.91828369 -384.91828369 Force two-norm initial, final = 2.28344 2.34862e-11 Force max component initial, final = 1.59595 2.18383e-11 Final line search alpha, max atom move = 1 2.18383e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36587 | 0.36587 | 0.36587 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079343 | 0.0079343 | 0.0079343 | 0.0 | 1.96 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.12 Other | | 0.02979 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672241 -384.98977 -384.98977 -13.223187 -6.5392286 62.977972 -96.108306 -384.98977 0 672300 -385.04991 -385.04991 -59.612987 104.55311 30.305122 -313.69719 -385.04991 0 672400 -385.05319 -385.05319 -1.1749707 0.73093284 -2.1971091 -2.0587357 -385.05319 0 672500 -385.05319 -385.05319 -0.89653176 -0.51624455 -0.81892733 -1.3544234 -385.05319 0 672600 -385.05319 -385.05319 -1.2386859 -0.70423483 -0.23353756 -2.7782852 -385.05319 0 672700 -385.05319 -385.05319 0.011552346 0.012557393 0.01355397 0.008545675 -385.05319 0 672800 -385.05319 -385.05319 0.0002399718 0.00025818203 0.00026657786 0.0001951555 -385.05319 0 672900 -385.05319 -385.05319 7.5340515e-06 7.6767057e-06 1.1887004e-05 3.0384447e-06 -385.05319 0 673000 -385.05319 -385.05319 -2.8538331e-08 -8.2441904e-08 -6.2318242e-08 5.9145152e-08 -385.05319 0 673032 -385.05319 -385.05319 -6.0716689e-09 -1.2498635e-08 -2.5208685e-09 -3.1955034e-09 -385.05319 0 Loop time of 0.72108 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.989772735 -385.053194394 -385.053194394 Force two-norm initial, final = 0.642632 1.62797e-11 Force max component initial, final = 0.236852 1.54228e-11 Final line search alpha, max atom move = 1 1.54228e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65241 | 0.65241 | 0.65241 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 2.04 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.12 Other | | 0.05298 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673032 -385.07768 -385.07768 -328.61765 -76.751171 -313.58077 -595.52101 -385.07768 0 673100 -385.0825 -385.0825 -5.2990626 -18.729308 23.50807 -20.675949 -385.0825 0 673200 -385.08263 -385.08263 -0.98180588 -0.082069744 -1.1252552 -1.7380927 -385.08263 0 673300 -385.08263 -385.08263 -0.77655764 0.37787516 -1.5029467 -1.2046014 -385.08263 0 673400 -385.08263 -385.08263 0.01873217 0.24180682 0.10842057 -0.29403088 -385.08263 0 673500 -385.08263 -385.08263 -1.0310839e-06 -1.4920608e-06 2.6347724e-08 -1.6275386e-06 -385.08263 0 673600 -385.08263 -385.08263 4.1379248e-09 7.0610763e-09 -1.9015492e-08 2.436819e-08 -385.08263 0 673700 -385.08263 -385.08263 4.4289313e-09 4.9695167e-09 7.2448557e-09 1.0724215e-09 -385.08263 0 673716 -385.08263 -385.08263 -3.7036736e-09 -2.6799283e-09 -3.3193067e-09 -5.1117859e-09 -385.08263 0 Loop time of 0.622495 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.077678188 -385.08262882 -385.08262882 Force two-norm initial, final = 0.853746 8.52468e-12 Force max component initial, final = 0.73488 6.30742e-12 Final line search alpha, max atom move = 1 6.30742e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56296 | 0.56296 | 0.56296 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012239 | 0.012239 | 0.012239 | 0.0 | 1.97 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.13 Other | | 0.04636 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673716 -385.19593 -385.19593 -100.14456 163.91965 116.81664 -581.16995 -385.19593 0 673800 -385.23793 -385.23793 -52.458464 -43.425652 -42.360753 -71.588987 -385.23793 0 673900 -385.23868 -385.23868 5.6517954 18.761905 -10.555125 8.7486063 -385.23868 0 674000 -385.23871 -385.23871 -0.3990878 0.19927421 -1.0979971 -0.29854049 -385.23871 0 674100 -385.23871 -385.23871 -0.00040945712 0.0002665514 -0.00083201714 -0.00066290562 -385.23871 0 674200 -385.23871 -385.23871 1.5160829e-09 5.7921331e-10 -1.1669904e-08 1.5638939e-08 -385.23871 0 674242 -385.23871 -385.23871 7.9787083e-10 1.1229126e-09 -1.907553e-10 1.4614552e-09 -385.23871 0 Loop time of 0.483075 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.195934044 -385.238713203 -385.238713203 Force two-norm initial, final = 0.968142 4.57502e-12 Force max component initial, final = 0.716572 1.80282e-12 Final line search alpha, max atom move = 1 1.80282e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43403 | 0.43403 | 0.43403 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009572 | 0.009572 | 0.009572 | 0.0 | 1.98 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.03879 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674242 -385.33325 -385.33325 -288.58725 395.797 0.16159156 -1261.7204 -385.33325 0 674300 -385.38399 -385.38399 14.605305 68.36131 -143.98578 119.44038 -385.38399 0 674400 -385.3856 -385.3856 0.040053442 -0.64814018 0.68975978 0.078540719 -385.3856 0 674488 -385.3856 -385.3856 0.00029851261 0.0049222342 -0.011789329 0.0077626322 -385.3856 0 Loop time of 0.227699 on 1 procs for 246 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.333247546 -385.385604787 -385.385604787 Force two-norm initial, final = 1.71333 3.43195e-05 Force max component initial, final = 1.55506 1.44971e-05 Final line search alpha, max atom move = 1 1.44971e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20581 | 0.20581 | 0.20581 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045996 | 0.0045996 | 0.0045996 | 0.0 | 2.02 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.12 Other | | 0.01699 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674488 -385.29341 -385.29341 778.03099 3154.1794 20.194677 -840.28116 -385.29341 0 674500 -385.32693 -385.32693 -275.90626 -165.78402 -129.844 -532.09077 -385.32693 0 674600 -385.37344 -385.37344 291.51577 219.25314 101.94272 553.35147 -385.37344 0 674700 -385.37548 -385.37548 -5.3763449 -2.7886879 -6.6137787 -6.7265681 -385.37548 0 674800 -385.37548 -385.37548 0.22182488 -0.16378875 0.21388892 0.61537448 -385.37548 0 674900 -385.37548 -385.37548 0.0016533275 -0.017036364 0.020964462 0.0010318843 -385.37548 0 675000 -385.37548 -385.37548 0.00011068032 -0.00040350581 0.00059168541 0.00014386136 -385.37548 0 675100 -385.37548 -385.37548 1.1063858e-05 1.4059894e-05 1.2362024e-05 6.7696567e-06 -385.37548 0 675200 -385.37548 -385.37548 6.0191728e-09 -5.6400268e-08 1.2818613e-07 -5.3728346e-08 -385.37548 0 675230 -385.37548 -385.37548 6.2601674e-09 6.6163074e-09 8.6165443e-09 3.5476504e-09 -385.37548 0 Loop time of 0.697097 on 1 procs for 742 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.293412454 -385.375484762 -385.375484762 Force two-norm initial, final = 4.03714 1.50111e-11 Force max component initial, final = 3.88009 1.05607e-11 Final line search alpha, max atom move = 1 1.05607e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62425 | 0.62425 | 0.62425 | 0.0 | 89.55 Neigh | 0.0072408 | 0.0072408 | 0.0072408 | 0.0 | 1.04 Comm | 0.013874 | 0.013874 | 0.013874 | 0.0 | 1.99 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.11 Other | | 0.05079 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15212 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15212 Ave neighs/atom = 131.138 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675230 -384.67842 -384.67842 1336.772 5230.9863 105.55126 -1326.2216 -384.67842 0 675300 -386.08336 -386.08336 -141.05963 195.50336 -160.05793 -458.6243 -386.08336 0 675400 -386.14929 -386.14929 1.2811807 32.006694 -43.788725 15.625574 -386.14929 0 675500 -386.14992 -386.14992 -0.44180064 4.8809606 -4.2301987 -1.9761638 -386.14992 0 675600 -386.14993 -386.14993 0.0052064668 0.08056281 -0.13479006 0.069846653 -386.14993 0 675634 -386.14993 -386.14993 0.002752724 0.0010574269 0.0026657303 0.0045350148 -386.14993 0 Loop time of 0.377467 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.678418961 -386.149927007 -386.149927007 Force two-norm initial, final = 6.65741 6.61092e-06 Force max component initial, final = 6.40925 5.63244e-06 Final line search alpha, max atom move = 1 5.63244e-06 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34158 | 0.34158 | 0.34158 | 0.0 | 90.49 Neigh | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.25 Comm | 0.0071549 | 0.0071549 | 0.0071549 | 0.0 | 1.90 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.17 Other | | 0.0271 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15744 ave 15744 max 15744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15744 Ave neighs/atom = 135.724 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675634 -385.02432 -385.02432 2641.9757 5436.8118 -126.54392 2615.6593 -385.02432 0 675700 -385.5059 -385.5059 -96.109568 -198.58585 -41.605376 -48.137478 -385.5059 0 675800 -385.50651 -385.50651 0.3774515 0.66526191 -0.12592906 0.59302165 -385.50651 0 675900 -385.50651 -385.50651 -0.005484147 -0.010390493 -0.0098501113 0.0037881627 -385.50651 0 676000 -385.50651 -385.50651 -4.2531947e-06 4.1099163e-05 -1.8888568e-05 -3.497018e-05 -385.50651 0 676061 -385.50651 -385.50651 1.2105357e-09 -7.833546e-09 7.8477286e-09 3.6174246e-09 -385.50651 0 Loop time of 0.395035 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.024321475 -385.506513587 -385.506513587 Force two-norm initial, final = 7.50317 1.68376e-11 Force max component initial, final = 6.51377 9.43564e-12 Final line search alpha, max atom move = 1 9.43564e-12 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35851 | 0.35851 | 0.35851 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073864 | 0.0073864 | 0.0073864 | 0.0 | 1.87 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.12 Other | | 0.02859 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15796 Ave neighs/atom = 136.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676061 -382.87318 -382.87318 4882.1366 6631.2604 -775.96219 8791.1115 -382.87318 0 676100 -383.70379 -383.70379 -1194.7462 -900.82212 -2754.3419 70.925498 -383.70379 0 676200 -383.79479 -383.79479 36.715901 28.214001 31.441586 50.492117 -383.79479 0 676300 -383.79708 -383.79708 21.34429 8.1874586 26.355218 29.490194 -383.79708 0 676400 -383.79717 -383.79717 -0.016443131 -0.072441957 -0.12208848 0.14520104 -383.79717 0 676439 -383.79717 -383.79717 0.016428012 0.013567907 -0.00028608715 0.036002216 -383.79717 0 Loop time of 0.362803 on 1 procs for 378 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.873176543 -383.797174705 -383.797174705 Force two-norm initial, final = 13.5685 5.4597e-05 Force max component initial, final = 10.5549 4.28875e-05 Final line search alpha, max atom move = 1 4.28875e-05 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32944 | 0.32944 | 0.32944 | 0.0 | 90.80 Neigh | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Comm | 0.0066321 | 0.0066321 | 0.0066321 | 0.0 | 1.83 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.11 Other | | 0.02584 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676439 -381.38887 -381.38887 4421.5349 2676.0775 -912.97006 11501.497 -381.38887 0 676500 -382.41369 -382.41369 113.85545 2642.2697 -2002.8484 -297.85496 -382.41369 0 676600 -382.69777 -382.69777 -107.85929 -119.30843 -138.1233 -66.146146 -382.69777 0 676700 -382.72176 -382.72176 -57.220337 -40.202576 -54.090624 -77.367813 -382.72176 0 676800 -382.72204 -382.72204 0.5182974 0.42525751 0.29939105 0.83024364 -382.72204 0 676900 -382.72205 -382.72205 0.023782702 0.10838345 -0.001312001 -0.035723341 -382.72205 0 677000 -382.72205 -382.72205 -6.6033266e-06 -0.017921964 0.011698106 0.0062040473 -382.72205 0 677100 -382.72205 -382.72205 -0.0025817435 0.0075426815 -0.010375863 -0.0049120487 -382.72205 0 677137 -382.72205 -382.72205 0.00070162886 0.009524821 -0.010807438 0.0033875036 -382.72205 0 Loop time of 0.654921 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.388870438 -382.722045984 -382.722045984 Force two-norm initial, final = 14.6959 1.95562e-05 Force max component initial, final = 13.9274 1.33323e-05 Final line search alpha, max atom move = 1 1.33323e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59118 | 0.59118 | 0.59118 | 0.0 | 90.27 Neigh | 0.0028872 | 0.0028872 | 0.0028872 | 0.0 | 0.44 Comm | 0.012664 | 0.012664 | 0.012664 | 0.0 | 1.93 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.12 Other | | 0.04725 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677137 -381.58992 -381.58992 3651.0229 1957.2948 -74.712222 9070.4861 -381.58992 0 677200 -381.93366 -381.93366 572.56349 -124.65726 871.60622 970.74151 -381.93366 0 677300 -381.97884 -381.97884 28.416657 47.012644 26.749532 11.487796 -381.97884 0 677400 -381.98046 -381.98046 -8.6329125 -14.237499 -0.97004795 -10.691191 -381.98046 0 677500 -381.98049 -381.98049 0.15543668 0.46448772 0.36382523 -0.36200291 -381.98049 0 677600 -381.98049 -381.98049 0.0017419319 0.0072877353 -0.0029528317 0.00089089209 -381.98049 0 677700 -381.98049 -381.98049 0.00052542945 0.0026003914 -0.00137292 0.00034881692 -381.98049 0 677800 -381.98049 -381.98049 5.2068104e-06 0.00046615645 -0.00050608089 5.5544875e-05 -381.98049 0 677900 -381.98049 -381.98049 4.1616161e-06 4.1613762e-06 5.0912929e-06 3.2321791e-06 -381.98049 0 677926 -381.98049 -381.98049 1.0422044e-08 1.0046723e-08 1.1031666e-08 1.0187743e-08 -381.98049 0 Loop time of 0.715365 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.589916962 -381.980491026 -381.980491026 Force two-norm initial, final = 11.6123 2.76704e-11 Force max component initial, final = 11.2011 1.37829e-11 Final line search alpha, max atom move = 1 1.37829e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64185 | 0.64185 | 0.64185 | 0.0 | 89.72 Neigh | 0.0053442 | 0.0053442 | 0.0053442 | 0.0 | 0.75 Comm | 0.014358 | 0.014358 | 0.014358 | 0.0 | 2.01 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.12 Other | | 0.05278 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 15004 ave 15004 max 15004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15004 Ave neighs/atom = 129.345 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677926 -381.41602 -381.41602 2376.8296 435.75699 -58.903634 6753.6354 -381.41602 0 678000 -381.60361 -381.60361 -9.0158003 24.649361 25.15198 -76.848742 -381.60361 0 678100 -381.61445 -381.61445 -6.9259852 -55.250542 -32.169059 66.641645 -381.61445 0 678200 -381.61534 -381.61534 -28.060364 -5.6746695 -22.367852 -56.138571 -381.61534 0 678300 -381.61564 -381.61564 0.52607545 0.85668309 3.1870259 -2.4654826 -381.61564 0 678400 -381.61567 -381.61567 -0.63868675 -0.025998887 -2.8576087 0.96754733 -381.61567 0 678500 -381.61567 -381.61567 0.24027427 -0.18446884 -0.43655476 1.3418464 -381.61567 0 678600 -381.61567 -381.61567 -0.0047251531 -0.038341088 -0.0076602661 0.031825895 -381.61567 0 678658 -381.61567 -381.61567 0.0044013102 0.0054755389 0.0052862941 0.0024420977 -381.61567 0 Loop time of 0.701958 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.416019086 -381.615667089 -381.615667089 Force two-norm initial, final = 8.53816 1.55684e-05 Force max component initial, final = 8.43279 6.89508e-06 Final line search alpha, max atom move = 1 6.89508e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59789 | 0.59789 | 0.59789 | 0.0 | 85.18 Neigh | 0.037287 | 0.037287 | 0.037287 | 0.0 | 5.31 Comm | 0.015314 | 0.015314 | 0.015314 | 0.0 | 2.18 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.11 Other | | 0.05057 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 91 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678658 -381.36199 -381.36199 1818.1991 748.21121 39.019563 4667.3666 -381.36199 0 678700 -381.44513 -381.44513 29.506128 45.690921 -44.752262 87.579726 -381.44513 0 678800 -381.47959 -381.47959 -13.801778 1.109435 -37.21503 -5.2997386 -381.47959 0 678900 -381.47985 -381.47985 8.6363677 11.053974 15.014128 -0.15899786 -381.47985 0 679000 -381.47986 -381.47986 0.900313 0.12262035 1.354085 1.2242336 -381.47986 0 679100 -381.47986 -381.47986 -0.16809352 0.26057121 -0.30770811 -0.45714367 -381.47986 0 679200 -381.47986 -381.47986 -0.14589809 -0.17055214 -0.12114916 -0.14599297 -381.47986 0 679300 -381.47986 -381.47986 -0.11721106 -0.17079831 -0.1566573 -0.024177576 -381.47986 0 679400 -381.47986 -381.47986 0.00021692742 -0.00015213691 0.0061630082 -0.005360089 -381.47986 0 679477 -381.47986 -381.47986 -2.5150452e-06 -5.0428854e-06 3.6039869e-05 -3.8542119e-05 -381.47986 0 Loop time of 0.733165 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.36198935 -381.4798559 -381.4798559 Force two-norm initial, final = 6.02059 9.88174e-08 Force max component initial, final = 5.87205 4.85177e-08 Final line search alpha, max atom move = 1 4.85177e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65918 | 0.65918 | 0.65918 | 0.0 | 89.91 Neigh | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.22 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 2.04 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.13 Other | | 0.05634 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2256 ave 2256 max 2256 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679477 -381.40351 -381.40351 1530.5149 1216.1808 253.17365 3122.1901 -381.40351 0 679500 -381.44402 -381.44402 14.159797 -10.62656 18.64267 34.46328 -381.44402 0 679600 -381.45295 -381.45295 3.4656694 18.562834 0.033220309 -8.1990465 -381.45295 0 679700 -381.45298 -381.45298 -0.25902342 -0.41803857 -0.096764127 -0.26226755 -381.45298 0 679800 -381.45298 -381.45298 -0.017019206 -0.0078017163 0.032901297 -0.0761572 -381.45298 0 679900 -381.45298 -381.45298 -1.1662489e-07 -4.4005546e-06 -2.0024178e-05 2.4074858e-05 -381.45298 0 680000 -381.45298 -381.45298 3.4952173e-08 4.8654251e-08 1.6363779e-08 3.9838489e-08 -381.45298 0 680058 -381.45298 -381.45298 2.7685229e-09 5.8314895e-09 -2.6189903e-09 5.0930696e-09 -381.45298 0 Loop time of 0.52181 on 1 procs for 581 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.403513585 -381.452978134 -381.452978134 Force two-norm initial, final = 4.32297 1.18836e-11 Force max component initial, final = 3.95169 7.39974e-12 Final line search alpha, max atom move = 1 7.39974e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47033 | 0.47033 | 0.47033 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010523 | 0.010523 | 0.010523 | 0.0 | 2.02 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.12 Other | | 0.04022 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249 ave 2249 max 2249 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680058 -381.31268 -381.31268 2293.6397 2816.1086 1376.8291 2687.9813 -381.31268 0 680100 -381.3642 -381.3642 4.4882637 -353.46263 110.24865 256.67878 -381.3642 0 680200 -381.36992 -381.36992 7.3736251 33.459225 47.957355 -59.295704 -381.36992 0 680300 -381.37012 -381.37012 0.76552787 1.3575511 -0.085241784 1.0242743 -381.37012 0 680400 -381.37012 -381.37012 0.052494929 -0.09399243 0.10711733 0.14435988 -381.37012 0 680500 -381.37012 -381.37012 0.0016341361 0.0015026237 0.0017913682 0.0016084166 -381.37012 0 680600 -381.37012 -381.37012 -2.113254e-08 -8.1915542e-09 2.0731931e-08 -7.5937995e-08 -381.37012 0 680664 -381.37012 -381.37012 2.2800144e-09 5.0894027e-09 -1.3783545e-09 3.128995e-09 -381.37012 0 Loop time of 0.55609 on 1 procs for 606 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.312682831 -381.37012041 -381.37012041 Force two-norm initial, final = 5.27954 8.72131e-12 Force max component initial, final = 3.57693 6.48188e-12 Final line search alpha, max atom move = 1 6.48188e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50223 | 0.50223 | 0.50223 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011127 | 0.011127 | 0.011127 | 0.0 | 2.00 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.12 Other | | 0.04198 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680664 -381.01982 -381.01982 2217.1992 2920.8616 1745.1297 1985.6063 -381.01982 0 680700 -381.09316 -381.09316 117.78845 22.613579 120.76235 209.98943 -381.09316 0 680800 -381.09827 -381.09827 -9.853413 26.829116 -32.842407 -23.546948 -381.09827 0 680900 -381.09836 -381.09836 -0.28325164 -2.4200199 -0.9584458 2.5287108 -381.09836 0 681000 -381.09836 -381.09836 -0.18799972 0.0050400673 -0.29268128 -0.27635794 -381.09836 0 681100 -381.09836 -381.09836 -1.3845753e-05 5.3620451e-06 -0.00014303993 9.6140627e-05 -381.09836 0 681165 -381.09836 -381.09836 -6.2240271e-06 -3.8394405e-06 -7.1296974e-06 -7.7029435e-06 -381.09836 0 Loop time of 0.461733 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.019823866 -381.098357395 -381.098357395 Force two-norm initial, final = 5.089 1.43636e-08 Force max component initial, final = 3.7268 9.84911e-09 Final line search alpha, max atom move = 1 9.84911e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41758 | 0.41758 | 0.41758 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089891 | 0.0089891 | 0.0089891 | 0.0 | 1.95 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.12 Other | | 0.03453 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681165 -380.49511 -380.49511 2270.8947 2808.0008 2039.3159 1965.3674 -380.49511 0 681200 -380.63598 -380.63598 92.79345 14.238025 86.659572 177.48275 -380.63598 0 681300 -380.64684 -380.64684 -28.687065 -36.971017 -11.704143 -37.386035 -380.64684 0 681400 -380.64696 -380.64696 1.0384006 -3.2133199 2.1075223 4.2209993 -380.64696 0 681500 -380.64697 -380.64697 0.84810406 4.0756135 0.12339764 -1.654699 -380.64697 0 681600 -380.64697 -380.64697 0.014235398 0.10009784 -0.031875284 -0.025516359 -380.64697 0 681700 -380.64697 -380.64697 -0.0035605603 -0.01827108 -0.0033856702 0.010975069 -380.64697 0 681800 -380.64697 -380.64697 0.00023411009 0.00042667101 0.00064163722 -0.00036597795 -380.64697 0 681843 -380.64697 -380.64697 -3.2359676e-05 -1.0174756e-05 -4.8176873e-05 -3.8727399e-05 -380.64697 0 Loop time of 0.611396 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.495105499 -380.646968177 -380.646968177 Force two-norm initial, final = 5.28192 8.54242e-08 Force max component initial, final = 3.59713 6.19528e-08 Final line search alpha, max atom move = 1 6.19528e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54702 | 0.54702 | 0.54702 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012405 | 0.012405 | 0.012405 | 0.0 | 2.03 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.05111 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681843 -379.98091 -379.98091 2210.0717 2293.8061 1922.9869 2413.4221 -379.98091 0 681900 -380.1533 -380.1533 159.95382 226.20742 59.658873 193.99518 -380.1533 0 682000 -380.1564 -380.1564 -37.576959 -0.24533376 -57.510913 -54.974629 -380.1564 0 682100 -380.1565 -380.1565 -0.71633134 -0.43053886 -1.3618937 -0.35656142 -380.1565 0 682200 -380.1565 -380.1565 -0.15122439 -3.5773895 5.2601952 -2.1364788 -380.1565 0 682300 -380.1565 -380.1565 -9.2742469e-05 0.00055870176 0.0014838379 -0.0023207671 -380.1565 0 682395 -380.1565 -380.1565 7.544923e-05 0.00025174549 0.00055398864 -0.00057938644 -380.1565 0 Loop time of 0.481506 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.980906873 -380.15649975 -380.15649975 Force two-norm initial, final = 5.23165 1.09094e-06 Force max component initial, final = 3.10557 7.46314e-07 Final line search alpha, max atom move = 1 7.46314e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43417 | 0.43417 | 0.43417 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096481 | 0.0096481 | 0.0096481 | 0.0 | 2.00 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.11 Other | | 0.03705 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682395 -379.53808 -379.53808 1955.6188 1794.9399 1605.2917 2466.6248 -379.53808 0 682400 -379.67959 -379.67959 -532.36466 -972.16542 -575.31838 -49.610173 -379.67959 0 682500 -379.71378 -379.71378 -17.296546 8.6023742 7.781191 -68.273204 -379.71378 0 682600 -379.71696 -379.71696 -12.408626 0.44221902 -41.022815 3.3547186 -379.71696 0 682700 -379.71701 -379.71701 -0.83666264 -3.4997816 2.3684511 -1.3786574 -379.71701 0 682800 -379.71701 -379.71701 0.35287047 0.78754015 -0.19287805 0.46394933 -379.71701 0 682900 -379.71701 -379.71701 0.13502985 0.015015686 0.14441385 0.24566 -379.71701 0 683000 -379.71701 -379.71701 0.063114094 -0.002853871 0.11939859 0.072797558 -379.71701 0 683100 -379.71701 -379.71701 0.34046315 0.34516768 0.32426793 0.35195384 -379.71701 0 683200 -379.71701 -379.71701 -0.00025163722 0.0040592365 -0.0015868508 -0.0032272974 -379.71701 0 683300 -379.71701 -379.71701 -8.0010589e-08 -1.5222619e-07 1.690354e-07 -2.5684098e-07 -379.71701 0 683400 -379.71701 -379.71701 -3.5236058e-08 -4.2991706e-08 -1.320807e-08 -4.9508397e-08 -379.71701 0 683434 -379.71701 -379.71701 -3.9279671e-09 -4.4019383e-09 -4.8389457e-09 -2.5430174e-09 -379.71701 0 Loop time of 0.932089 on 1 procs for 1039 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.538082127 -379.717010267 -379.717010267 Force two-norm initial, final = 4.85035 1.02817e-11 Force max component initial, final = 3.18748 6.26876e-12 Final line search alpha, max atom move = 1 6.26876e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83032 | 0.83032 | 0.83032 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 2.04 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.12 Other | | 0.0814 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683434 -379.274 -379.274 967.63685 304.18367 1114.2505 1484.4764 -379.274 0 683500 -379.48591 -379.48591 -116.61169 -384.31556 104.79985 -70.319358 -379.48591 0 683600 -379.51408 -379.51408 -51.040254 76.96698 -85.275525 -144.81222 -379.51408 0 683700 -379.51598 -379.51598 -54.365659 -54.487443 -104.53736 -4.0721752 -379.51598 0 683800 -379.51609 -379.51609 -11.239545 -23.424602 4.4818199 -14.775854 -379.51609 0 683900 -379.51609 -379.51609 -9.9504616e-05 -0.00079433733 0.0017701376 -0.0012743141 -379.51609 0 683958 -379.51609 -379.51609 -0.00011680856 -0.00014468591 3.109763e-05 -0.0002368374 -379.51609 0 Loop time of 0.484337 on 1 procs for 524 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.27399829 -379.516094441 -379.516094441 Force two-norm initial, final = 3.06729 3.87662e-07 Force max component initial, final = 1.92281 3.06929e-07 Final line search alpha, max atom move = 1 3.06929e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42836 | 0.42836 | 0.42836 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096402 | 0.0096402 | 0.0096402 | 0.0 | 1.99 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.12 Other | | 0.04569 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683958 -379.39448 -379.39448 -21.093842 -490.49206 613.73184 -186.52131 -379.39448 0 684000 -379.57745 -379.57745 28.329432 334.46474 -39.004164 -210.47228 -379.57745 0 684100 -379.58713 -379.58713 11.858351 37.440088 33.963629 -35.828665 -379.58713 0 684200 -379.58742 -379.58742 3.5659474 2.4569878 3.2241698 5.0166845 -379.58742 0 684300 -379.58742 -379.58742 -0.87974649 -0.84788451 -0.53824872 -1.2531062 -379.58742 0 684400 -379.58742 -379.58742 -0.0026799264 -0.0011777947 -0.0031374264 -0.003724558 -379.58742 0 684500 -379.58742 -379.58742 -0.00034371207 -0.00049833074 -0.0002955283 -0.00023727719 -379.58742 0 684600 -379.58742 -379.58742 -2.1369045e-05 2.0584572e-06 -3.4721886e-05 -3.1443706e-05 -379.58742 0 684700 -379.58742 -379.58742 3.6163932e-10 -1.5780966e-07 7.2445452e-08 8.6449122e-08 -379.58742 0 684777 -379.58742 -379.58742 -1.5965543e-08 -2.0591679e-08 -4.0064023e-09 -2.3298548e-08 -379.58742 0 Loop time of 0.75494 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.394477422 -379.587416597 -379.587416597 Force two-norm initial, final = 2.11073 4.07371e-11 Force max component initial, final = 0.792492 3.00701e-11 Final line search alpha, max atom move = 1 3.00701e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6813 | 0.6813 | 0.6813 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 1.96 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.12 Other | | 0.05777 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684777 -379.6678 -379.6678 -690.09071 -1048.1511 70.949683 -1093.0707 -379.6678 0 684800 -379.80743 -379.80743 23.036567 -71.465737 93.112684 47.462755 -379.80743 0 684900 -379.8138 -379.8138 -4.333151 -3.0279547 -4.1433705 -5.8281277 -379.8138 0 685000 -379.81382 -379.81382 -1.4791507 -3.798214 0.90373721 -1.5429752 -379.81382 0 685100 -379.81382 -379.81382 0.12838802 0.03911291 0.06162259 0.28442855 -379.81382 0 685200 -379.81382 -379.81382 0.0040513206 0.0049813635 0.0050619403 0.002110658 -379.81382 0 685300 -379.81382 -379.81382 2.1025358e-06 1.4084352e-05 1.1330779e-05 -1.9107524e-05 -379.81382 0 685400 -379.81382 -379.81382 3.72014e-08 -9.5029983e-08 -2.0600962e-08 2.2723514e-07 -379.81382 0 685425 -379.81382 -379.81382 -8.7419558e-09 -1.4419659e-08 -7.3950113e-09 -4.4111968e-09 -379.81382 0 Loop time of 0.599075 on 1 procs for 648 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.667804712 -379.81382369 -379.81382369 Force two-norm initial, final = 2.55855 2.6946e-11 Force max component initial, final = 1.40841 1.85391e-11 Final line search alpha, max atom move = 1 1.85391e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54022 | 0.54022 | 0.54022 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 2.03 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.12 Other | | 0.04587 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685425 -380.02406 -380.02406 -1799.5874 -2566.9127 -321.06764 -2510.7819 -380.02406 0 685500 -380.20058 -380.20058 -80.436725 -73.552056 -49.973155 -117.78496 -380.20058 0 685600 -380.20237 -380.20237 -13.693992 -20.104182 -20.715516 -0.26227962 -380.20237 0 685700 -380.20251 -380.20251 -0.65756086 -1.6594425 -0.28341488 -0.029825158 -380.20251 0 685800 -380.20251 -380.20251 -0.00088842503 -0.0011952114 -0.0028554508 0.0013853871 -380.20251 0 685859 -380.20251 -380.20251 1.9607975e-07 2.2255446e-05 4.3913856e-05 -6.5581063e-05 -380.20251 0 Loop time of 0.374287 on 1 procs for 434 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.024057465 -380.202510411 -380.202510411 Force two-norm initial, final = 4.87157 4.76566e-07 Force max component initial, final = 3.30008 1.2244e-07 Final line search alpha, max atom move = 1 1.2244e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33713 | 0.33713 | 0.33713 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074217 | 0.0074217 | 0.0074217 | 0.0 | 1.98 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.12 Other | | 0.02922 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685859 -380.57827 -380.57827 -1970.7437 -2469.9542 -529.63418 -2912.6428 -380.57827 0 685900 -380.79699 -380.79699 235.80613 489.85253 176.63062 40.935235 -380.79699 0 686000 -380.80689 -380.80689 -16.813393 -14.913754 -24.887053 -10.639373 -380.80689 0 686100 -380.80733 -380.80733 -0.63308116 -0.15256621 0.22224156 -1.9689188 -380.80733 0 686200 -380.80733 -380.80733 -0.15747695 -0.21127318 -0.015244451 -0.24591321 -380.80733 0 686300 -380.80733 -380.80733 0.00020783217 -0.0011194237 -0.0016802109 0.0034231311 -380.80733 0 686400 -380.80733 -380.80733 -2.293311e-06 5.3263147e-06 -1.2897964e-05 6.917159e-07 -380.80733 0 686500 -380.80733 -380.80733 1.0341961e-08 2.589933e-08 -3.5997952e-09 8.7263474e-09 -380.80733 0 686502 -380.80733 -380.80733 5.8267562e-09 -5.9214126e-09 -1.725756e-09 2.5127437e-08 -380.80733 0 Loop time of 0.580902 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.578269323 -380.807333376 -380.807333376 Force two-norm initial, final = 5.12002 3.49011e-11 Force max component initial, final = 3.72538 3.21326e-11 Final line search alpha, max atom move = 1 3.21326e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51456 | 0.51456 | 0.51456 | 0.0 | 88.58 Neigh | 0.0027809 | 0.0027809 | 0.0027809 | 0.0 | 0.48 Comm | 0.011527 | 0.011527 | 0.011527 | 0.0 | 1.98 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.12 Other | | 0.05118 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 128.655 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686502 -381.27583 -381.27583 -1986.1663 -2319.0794 -670.81222 -2968.6072 -381.27583 0 686600 -381.52041 -381.52041 -207.76476 127.12632 -841.05112 90.630536 -381.52041 0 686700 -381.52815 -381.52815 8.4958384 13.622979 76.920013 -65.055476 -381.52815 0 686800 -381.52822 -381.52822 -0.76507953 -0.72868811 -0.37144156 -1.1951089 -381.52822 0 686900 -381.52822 -381.52822 -2.8421638e-06 0.0069967771 -0.0029179642 -0.0040873393 -381.52822 0 687000 -381.52822 -381.52822 1.5930859e-05 1.1734775e-05 1.8822693e-05 1.7235109e-05 -381.52822 0 687081 -381.52822 -381.52822 6.8394876e-09 7.019305e-09 4.6034217e-09 8.8957363e-09 -381.52822 0 Loop time of 0.548511 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.27583199 -381.528216443 -381.528216443 Force two-norm initial, final = 5.0093 2.12115e-11 Force max component initial, final = 3.77406 1.13114e-11 Final line search alpha, max atom move = 1 1.13114e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47409 | 0.47409 | 0.47409 | 0.0 | 86.43 Neigh | 0.017298 | 0.017298 | 0.017298 | 0.0 | 3.15 Comm | 0.01164 | 0.01164 | 0.01164 | 0.0 | 2.12 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.11 Other | | 0.04477 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687081 -382.01725 -382.01725 -2056.4082 -2349.407 -775.69477 -3044.1228 -382.01725 0 687100 -382.16778 -382.16778 117.11375 33.496245 273.57021 44.274785 -382.16778 0 687200 -382.20513 -382.20513 22.180724 20.297101 24.061577 22.183495 -382.20513 0 687300 -382.20889 -382.20889 3.902025 0.16821238 10.690762 0.8471001 -382.20889 0 687400 -382.20894 -382.20894 3.6996616 1.6793501 5.031845 4.3877898 -382.20894 0 687500 -382.20894 -382.20894 -0.067524372 -0.086483272 -0.045607146 -0.070482697 -382.20894 0 687600 -382.20894 -382.20894 -0.0007925207 -0.0011228009 -0.00014425285 -0.0011105083 -382.20894 0 687700 -382.20894 -382.20894 -9.5589713e-05 -0.00010142145 -9.1802324e-05 -9.3545368e-05 -382.20894 0 687800 -382.20894 -382.20894 9.4499418e-07 1.3468211e-06 2.9542262e-07 1.1927389e-06 -382.20894 0 687844 -382.20894 -382.20894 2.1957468e-08 -1.403108e-07 1.1559504e-07 9.0588163e-08 -382.20894 0 Loop time of 0.688553 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.017246983 -382.208937178 -382.208937178 Force two-norm initial, final = 5.03394 2.55908e-10 Force max component initial, final = 3.84086 1.7568e-10 Final line search alpha, max atom move = 1 1.7568e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60736 | 0.60736 | 0.60736 | 0.0 | 88.21 Neigh | 0.011923 | 0.011923 | 0.011923 | 0.0 | 1.73 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 2.03 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.12 Other | | 0.05431 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14948 ave 14948 max 14948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14948 Ave neighs/atom = 128.862 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687844 -382.66042 -382.66042 -2002.2699 -2274.6308 -672.73872 -3059.4403 -382.66042 0 687900 -384.7242 -384.7242 816.38227 979.57725 1457.0767 12.492886 -384.7242 0 688000 -385.26976 -385.26976 264.78327 26.255173 159.22689 608.86775 -385.26976 0 688100 -385.29443 -385.29443 -24.789888 199.16289 -25.04648 -248.48607 -385.29443 0 688200 -385.29525 -385.29525 6.6320516 3.9315999 7.3570428 8.6075123 -385.29525 0 688300 -385.29529 -385.29529 -0.048285468 -0.075024012 -0.021535999 -0.048296392 -385.29529 0 688359 -385.29529 -385.29529 0.001307838 0.00035533979 0.002509712 0.0010584622 -385.29529 0 Loop time of 0.507012 on 1 procs for 515 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.660419541 -385.295290399 -385.295290399 Force two-norm initial, final = 4.90682 3.48711e-06 Force max component initial, final = 3.83422 3.06671e-06 Final line search alpha, max atom move = 1 3.06671e-06 Iterations, force evaluations = 515 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42616 | 0.42616 | 0.42616 | 0.0 | 84.05 Neigh | 0.035256 | 0.035256 | 0.035256 | 0.0 | 6.95 Comm | 0.010408 | 0.010408 | 0.010408 | 0.0 | 2.05 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.11 Other | | 0.03453 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 131.31 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688359 -385.69159 -385.69159 -1951.7197 -2926.291 -887.61262 -2041.2554 -385.69159 0 688400 -385.77554 -385.77554 -34.483292 -49.87856 -98.600163 45.028846 -385.77554 0 688500 -385.77681 -385.77681 -5.4837163 -8.5328161 -3.2389641 -4.6793688 -385.77681 0 688600 -385.77681 -385.77681 -0.27811654 0.066719014 -0.42619163 -0.47487702 -385.77681 0 688700 -385.77681 -385.77681 -0.12474441 -0.16046923 -0.13251416 -0.081249844 -385.77681 0 688800 -385.77681 -385.77681 3.6760555e-06 -6.3319577e-05 8.1006028e-05 -6.6582841e-06 -385.77681 0 688900 -385.77681 -385.77681 2.0771243e-08 2.2120269e-08 2.8690817e-08 1.1502642e-08 -385.77681 0 688966 -385.77681 -385.77681 -2.6837359e-09 -4.6076933e-10 -4.6250057e-09 -2.9654327e-09 -385.77681 0 Loop time of 0.558094 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.691588923 -385.776812622 -385.776812622 Force two-norm initial, final = 4.58325 6.93976e-12 Force max component initial, final = 3.58539 5.64341e-12 Final line search alpha, max atom move = 1 5.64341e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50439 | 0.50439 | 0.50439 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010944 | 0.010944 | 0.010944 | 0.0 | 1.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Other | | 0.04199 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15296 ave 15296 max 15296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15296 Ave neighs/atom = 131.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688966 -386.02929 -386.02929 -1993.4985 -2663.4434 -1098.1596 -2218.8926 -386.02929 0 689000 -386.10542 -386.10542 -247.59835 -341.67239 -160.13168 -240.99099 -386.10542 0 689100 -386.10731 -386.10731 -6.4775785 0.55122744 -1.9112155 -18.072747 -386.10731 0 689200 -386.10731 -386.10731 -0.077842168 0.066030336 -0.3465842 0.047027363 -386.10731 0 689300 -386.10731 -386.10731 0.093798373 0.11056397 0.033828228 0.13700292 -386.10731 0 689400 -386.10731 -386.10731 1.2181383e-06 1.4824795e-06 1.4131072e-05 -1.1959137e-05 -386.10731 0 689468 -386.10731 -386.10731 -2.7320034e-08 -4.6601591e-08 -1.6205943e-08 -1.9152569e-08 -386.10731 0 Loop time of 0.464355 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.029289889 -386.107310631 -386.107310631 Force two-norm initial, final = 4.52896 6.65146e-11 Force max component initial, final = 3.25274 5.68491e-11 Final line search alpha, max atom move = 1 5.68491e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42124 | 0.42124 | 0.42124 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087218 | 0.0087218 | 0.0087218 | 0.0 | 1.88 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.12 Other | | 0.03375 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15324 ave 15324 max 15324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15324 Ave neighs/atom = 132.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689468 -386.32334 -386.32334 -1956.317 -2494.9358 -1165.8134 -2208.202 -386.32334 0 689500 -386.43016 -386.43016 211.98377 80.511355 249.08043 306.35952 -386.43016 0 689600 -386.44202 -386.44202 -2.2268109 9.3934285 -4.4467191 -11.627142 -386.44202 0 689700 -386.44203 -386.44203 -0.080844064 0.043043217 -0.20270701 -0.082868394 -386.44203 0 689800 -386.44203 -386.44203 -0.0031717445 0.0059038754 -0.020781097 0.0053619886 -386.44203 0 689900 -386.44203 -386.44203 8.4257915e-05 0.0005624381 0.00012172053 -0.00043138488 -386.44203 0 690000 -386.44203 -386.44203 1.8944652e-07 1.8933423e-07 1.3189689e-07 2.4710845e-07 -386.44203 0 690043 -386.44203 -386.44203 -3.9615021e-09 -4.5305948e-09 -2.5050797e-09 -4.8488317e-09 -386.44203 0 Loop time of 0.521533 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.323336815 -386.442032978 -386.442032978 Force two-norm initial, final = 4.40914 1.07006e-11 Force max component initial, final = 3.03791 5.90599e-12 Final line search alpha, max atom move = 1 5.90599e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47131 | 0.47131 | 0.47131 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010358 | 0.010358 | 0.010358 | 0.0 | 1.99 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.12 Other | | 0.03912 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15328 ave 15328 max 15328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15328 Ave neighs/atom = 132.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690043 -386.70212 -386.70212 -2351.9553 -1897.2232 -1822.9204 -3335.7221 -386.70212 0 690100 -386.95407 -386.95407 -150.35695 -48.871765 -187.45457 -214.74451 -386.95407 0 690200 -386.95975 -386.95975 4.6402396 10.729963 4.7047661 -1.5140106 -386.95975 0 690300 -386.95978 -386.95978 -0.00018054065 -0.00097761138 -0.0070716544 0.0075076438 -386.95978 0 690400 -386.95978 -386.95978 -1.1903756e-07 7.6487218e-06 4.6375158e-06 -1.264335e-05 -386.95978 0 690491 -386.95978 -386.95978 -1.0759117e-08 -1.1080109e-08 -8.6338813e-09 -1.2563362e-08 -386.95978 0 Loop time of 0.428074 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.702117024 -386.959776442 -386.959776442 Force two-norm initial, final = 5.27675 2.36393e-11 Force max component initial, final = 4.04394 1.52398e-11 Final line search alpha, max atom move = 1 1.52398e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3825 | 0.3825 | 0.3825 | 0.0 | 89.35 Neigh | 0.0044317 | 0.0044317 | 0.0044317 | 0.0 | 1.04 Comm | 0.010297 | 0.010297 | 0.010297 | 0.0 | 2.41 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.11 Other | | 0.0303 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690491 -387.42637 -387.42637 -2301.3721 -1714.8229 -1982.5229 -3206.7705 -387.42637 0 690500 -387.6131 -387.6131 -927.0502 -1911.3673 990.5853 -1860.3686 -387.6131 0 690600 -387.81991 -387.81991 -55.493215 -321.60096 -12.084219 167.20553 -387.81991 0 690700 -387.82807 -387.82807 -0.91008961 -3.2586917 -0.27656695 0.80498983 -387.82807 0 690800 -387.82808 -387.82808 -0.015670591 0.01411386 -0.038783483 -0.022342152 -387.82808 0 690900 -387.82808 -387.82808 -1.9501238e-05 0.00017309966 -0.00031162283 8.0019457e-05 -387.82808 0 690944 -387.82808 -387.82808 4.7963616e-06 5.0905267e-06 4.8340024e-06 4.4645558e-06 -387.82808 0 Loop time of 0.438974 on 1 procs for 453 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.426370524 -387.828083642 -387.828083642 Force two-norm initial, final = 5.15819 9.96948e-09 Force max component initial, final = 3.8602 6.06921e-09 Final line search alpha, max atom move = 1 6.06921e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38036 | 0.38036 | 0.38036 | 0.0 | 86.65 Neigh | 0.016618 | 0.016618 | 0.016618 | 0.0 | 3.79 Comm | 0.009202 | 0.009202 | 0.009202 | 0.0 | 2.10 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.03212 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690944 -388.36805 -388.36805 -1937.2405 -556.62026 -1908.2196 -3346.8817 -388.36805 0 691000 -388.77308 -388.77308 163.38048 490.95581 -275.59049 274.77611 -388.77308 0 691100 -388.78208 -388.78208 10.23588 15.450084 7.52677 7.7307858 -388.78208 0 691200 -388.78213 -388.78213 0.1989233 0.20339792 0.39009116 0.0032808165 -388.78213 0 691300 -388.78213 -388.78213 0.19287585 0.3374392 0.72617007 -0.48498173 -388.78213 0 691400 -388.78213 -388.78213 -0.00014254282 -3.4003965e-05 -6.070092e-05 -0.00033292358 -388.78213 0 691500 -388.78213 -388.78213 -5.6695787e-09 6.4164402e-10 4.7233339e-08 -6.4883719e-08 -388.78213 0 691517 -388.78213 -388.78213 -3.8717933e-09 -4.4945422e-09 2.8533519e-09 -9.9741896e-09 -388.78213 0 Loop time of 0.528102 on 1 procs for 573 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.368050684 -388.782129844 -388.782129844 Force two-norm initial, final = 4.87831 1.42849e-11 Force max component initial, final = 3.99833 1.19305e-11 Final line search alpha, max atom move = 1 1.19305e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47223 | 0.47223 | 0.47223 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01012 | 0.01012 | 0.01012 | 0.0 | 1.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.11 Other | | 0.04504 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15716 ave 15716 max 15716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15716 Ave neighs/atom = 135.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691517 -388.53544 -388.53544 598.41951 673.3356 476.73234 645.19059 -388.53544 0 691600 -388.64584 -388.64584 -1.9193675 -1.3693351 -5.7723426 1.3835754 -388.64584 0 691700 -388.64585 -388.64585 -0.17334738 0.8037683 -0.95381416 -0.36999626 -388.64585 0 691800 -388.64585 -388.64585 0.0041199487 0.048696052 0.17125713 -0.20759333 -388.64585 0 691900 -388.64585 -388.64585 5.1066338e-06 6.8899116e-05 -4.0338901e-05 -1.3240313e-05 -388.64585 0 691994 -388.64585 -388.64585 6.3499508e-10 4.5151547e-10 -4.8120823e-10 1.934678e-09 -388.64585 0 Loop time of 0.440059 on 1 procs for 477 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.535441412 -388.64585046 -388.64585046 Force two-norm initial, final = 1.66817 3.08664e-12 Force max component initial, final = 0.800745 2.30047e-12 Final line search alpha, max atom move = 1 2.30047e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39971 | 0.39971 | 0.39971 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008296 | 0.008296 | 0.008296 | 0.0 | 1.89 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.12 Other | | 0.03145 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691994 -387.06352 -387.06352 3496.5481 3148.2989 3635.783 3705.5625 -387.06352 0 692000 -387.31992 -387.31992 135.44918 726.52787 219.7769 -539.95725 -387.31992 0 692100 -387.35919 -387.35919 2.5947287 4.3412539 5.79727 -2.3543378 -387.35919 0 692200 -387.35921 -387.35921 -0.28282152 -0.45531864 -0.66520325 0.27205733 -387.35921 0 692300 -387.35921 -387.35921 0.1029421 0.09620865 0.067856937 0.14476072 -387.35921 0 692400 -387.35921 -387.35921 -0.00013381264 0.00030376849 -0.0045361021 0.0038308957 -387.35921 0 692500 -387.35921 -387.35921 -1.6224839e-06 -1.8215906e-06 5.5180291e-07 -3.597664e-06 -387.35921 0 692574 -387.35921 -387.35921 1.7706964e-08 1.7973749e-08 1.2167944e-08 2.29792e-08 -387.35921 0 Loop time of 0.545909 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.063516214 -387.359213646 -387.359213646 Force two-norm initial, final = 7.42 4.16498e-11 Force max component initial, final = 4.40856 2.73377e-11 Final line search alpha, max atom move = 1 2.73377e-11 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4948 | 0.4948 | 0.4948 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010726 | 0.010726 | 0.010726 | 0.0 | 1.96 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.12 Other | | 0.03961 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692574 -385.06377 -385.06377 7173.8832 7164.1237 6511.1759 7846.35 -385.06377 0 692600 -385.67953 -385.67953 -1013.7427 -2856.3803 -72.423857 -112.42392 -385.67953 0 692700 -385.70682 -385.70682 27.656476 37.500026 -40.720961 86.190362 -385.70682 0 692800 -385.70703 -385.70703 -1.8210021 -7.0653944 -6.8328448 8.435233 -385.70703 0 692900 -385.70703 -385.70703 -0.52861602 -0.47392778 -0.74542056 -0.36649972 -385.70703 0 693000 -385.70703 -385.70703 0.0039944468 -0.005087446 0.015469498 0.0016012887 -385.70703 0 693100 -385.70703 -385.70703 1.5333e-05 1.7436345e-05 1.8213327e-05 1.0349329e-05 -385.70703 0 693200 -385.70703 -385.70703 2.9107075e-05 4.2081689e-05 2.2320029e-05 2.2919508e-05 -385.70703 0 693228 -385.70703 -385.70703 6.5143911e-08 -1.0430705e-07 2.0523973e-07 9.4499057e-08 -385.70703 0 Loop time of 0.632333 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.063765294 -385.707027205 -385.707027205 Force two-norm initial, final = 15.0984 7.90808e-10 Force max component initial, final = 9.37006 2.47755e-10 Final line search alpha, max atom move = 1 2.47755e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55801 | 0.55801 | 0.55801 | 0.0 | 88.25 Neigh | 0.017038 | 0.017038 | 0.017038 | 0.0 | 2.69 Comm | 0.012491 | 0.012491 | 0.012491 | 0.0 | 1.98 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.11 Other | | 0.04396 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693228 -383.74062 -383.74062 6734.697 5008.3432 5604.255 9591.4929 -383.74062 0 693300 -384.43218 -384.43218 -203.71805 -251.41737 32.937564 -392.67435 -384.43218 0 693400 -384.4538 -384.4538 -49.658364 -66.00689 11.240409 -94.208613 -384.4538 0 693500 -384.45408 -384.45408 -0.96478002 8.4663078 -10.024142 -1.3365054 -384.45408 0 693600 -384.45409 -384.45409 -0.056671379 0.10742694 0.18647022 -0.4639113 -384.45409 0 693700 -384.45409 -384.45409 -0.058786488 -0.090573136 -0.045991216 -0.039795114 -384.45409 0 693728 -384.45409 -384.45409 -0.0061735763 -0.018851313 0.0084997821 -0.0081691977 -384.45409 0 Loop time of 0.498963 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.740622851 -384.454091692 -384.454091692 Force two-norm initial, final = 14.9294 4.28119e-05 Force max component initial, final = 11.5656 2.30177e-05 Final line search alpha, max atom move = 1 2.30177e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41854 | 0.41854 | 0.41854 | 0.0 | 83.88 Neigh | 0.026821 | 0.026821 | 0.026821 | 0.0 | 5.38 Comm | 0.010483 | 0.010483 | 0.010483 | 0.0 | 2.10 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.11 Other | | 0.04247 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15236 ave 15236 max 15236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15236 Ave neighs/atom = 131.345 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693728 -383.17866 -383.17866 5272.5453 4008.6392 3608.189 8200.8075 -383.17866 0 693800 -383.58727 -383.58727 -425.48364 -54.157601 -834.50956 -387.78375 -383.58727 0 693900 -383.76245 -383.76245 133.68975 219.36802 183.61508 -1.9138564 -383.76245 0 694000 -383.76914 -383.76914 -18.307948 -31.4681 -17.219418 -6.2363259 -383.76914 0 694100 -383.76926 -383.76926 -2.036051 -2.6259862 -2.386713 -1.0954539 -383.76926 0 694200 -383.76926 -383.76926 0.25604969 0.54894034 0.29650229 -0.077293551 -383.76926 0 694300 -383.76926 -383.76926 0.53628153 1.0448674 -0.99506957 1.5590468 -383.76926 0 694400 -383.76926 -383.76926 0.36208201 0.014522218 0.91539149 0.15633233 -383.76926 0 694500 -383.76926 -383.76926 0.11237486 0.22272795 0.01593582 0.098460807 -383.76926 0 694600 -383.76926 -383.76926 0.18632378 -0.0027940082 0.34438697 0.21737839 -383.76926 0 694700 -383.76926 -383.76926 0.096627463 0.22118 0.069940777 -0.0012383896 -383.76926 0 694800 -383.76926 -383.76926 0.0016638104 0.0014906716 -0.0034972451 0.0069980048 -383.76926 0 694873 -383.76926 -383.76926 -0.00047314826 -0.00070557104 -0.00015146011 -0.00056241364 -383.76926 0 Loop time of 1.10121 on 1 procs for 1145 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.178659337 -383.769260948 -383.769260948 Force two-norm initial, final = 12.1607 1.68493e-06 Force max component initial, final = 9.99732 8.71328e-07 Final line search alpha, max atom move = 1 8.71328e-07 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96547 | 0.96547 | 0.96547 | 0.0 | 87.67 Neigh | 0.032863 | 0.032863 | 0.032863 | 0.0 | 2.98 Comm | 0.023182 | 0.023182 | 0.023182 | 0.0 | 2.11 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.12 Other | | 0.07822 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15052 ave 15052 max 15052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15052 Ave neighs/atom = 129.759 Neighbor list builds = 83 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694873 -383.13273 -383.13273 3533.678 2403.7537 2274.7217 5922.5586 -383.13273 0 694900 -383.3196 -383.3196 -160.81752 -156.2803 -663.34543 337.17316 -383.3196 0 695000 -383.34766 -383.34766 93.074509 -23.175216 221.66494 80.733804 -383.34766 0 695100 -383.34896 -383.34896 -0.96765717 -2.1860543 1.9384987 -2.6554159 -383.34896 0 695200 -383.34897 -383.34897 -0.16672115 -0.12556034 -0.13825305 -0.23635005 -383.34897 0 695300 -383.34897 -383.34897 0.012349709 0.04396925 -0.011042422 0.0041222998 -383.34897 0 695400 -383.34897 -383.34897 0.0026643339 0.0026572835 -0.0024183195 0.0077540377 -383.34897 0 695500 -383.34897 -383.34897 0.0082428942 0.0064102199 0.0062695262 0.012048936 -383.34897 0 695600 -383.34897 -383.34897 1.14847e-05 1.6860596e-05 6.5176376e-06 1.1075867e-05 -383.34897 0 695700 -383.34897 -383.34897 2.2639616e-08 9.1504772e-09 1.6793412e-08 4.1974958e-08 -383.34897 0 Loop time of 0.753538 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.132725817 -383.348973642 -383.348973642 Force two-norm initial, final = 8.50689 5.74672e-11 Force max component initial, final = 7.31901 5.18388e-11 Final line search alpha, max atom move = 1 5.18388e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67446 | 0.67446 | 0.67446 | 0.0 | 89.51 Neigh | 0.0063736 | 0.0063736 | 0.0063736 | 0.0 | 0.85 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 2.02 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.12 Other | | 0.05638 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 15024 ave 15024 max 15024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15024 Ave neighs/atom = 129.517 Neighbor list builds = 17 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695700 -382.805 -382.805 3023.8655 2194.2199 1696.6174 5180.7593 -382.805 0 695800 -382.99512 -382.99512 -211.68191 -224.34527 -91.717244 -318.98323 -382.99512 0 695900 -383.00245 -383.00245 -6.8027871 -2.1791551 -6.4849586 -11.744248 -383.00245 0 696000 -383.00245 -383.00245 0.099054721 0.36364287 -0.28617789 0.21969918 -383.00245 0 696100 -383.00245 -383.00245 -0.00093031875 0.00072644473 -0.0096574796 0.0061400786 -383.00245 0 696200 -383.00245 -383.00245 -3.7572976e-09 4.9431397e-07 -2.287621e-06 1.7820351e-06 -383.00245 0 696300 -383.00245 -383.00245 1.3378685e-08 1.5270015e-08 6.0171217e-09 1.8848917e-08 -383.00245 0 696309 -383.00245 -383.00245 -3.9958782e-09 -7.0704049e-09 7.0565879e-10 -5.6228884e-09 -383.00245 0 Loop time of 0.566933 on 1 procs for 609 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.804999805 -383.002451351 -383.002451351 Force two-norm initial, final = 7.38967 1.33248e-11 Force max component initial, final = 6.44221 8.85357e-12 Final line search alpha, max atom move = 1 8.85357e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50532 | 0.50532 | 0.50532 | 0.0 | 89.13 Neigh | 0.0072446 | 0.0072446 | 0.0072446 | 0.0 | 1.28 Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 2.03 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.11 Other | | 0.0421 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2241 ave 2241 max 2241 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: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 128.655 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696309 -382.44243 -382.44243 2516.4512 2557.6416 914.6283 4077.0836 -382.44243 0 696400 -382.57071 -382.57071 -113.47751 -330.04993 -148.32973 137.94713 -382.57071 0 696500 -382.57218 -382.57218 -2.90034 -5.842067 -3.0903264 0.23137336 -382.57218 0 696600 -382.57218 -382.57218 -1.3815628 -1.2994808 -2.9196803 0.074472717 -382.57218 0 696700 -382.57218 -382.57218 0.49601907 0.20814595 0.84486107 0.43505018 -382.57218 0 696800 -382.57218 -382.57218 -0.060129366 -0.064108876 -0.093336665 -0.022942557 -382.57218 0 696900 -382.57218 -382.57218 -0.0035687121 0.011412671 -0.023322984 0.0012041771 -382.57218 0 697000 -382.57218 -382.57218 4.6235087e-05 0.00014360314 -0.00017016623 0.00016526835 -382.57218 0 697100 -382.57218 -382.57218 -6.7827483e-08 -6.8513206e-08 -7.8547008e-08 -5.6422236e-08 -382.57218 0 697118 -382.57218 -382.57218 -5.5967303e-08 -6.8125285e-08 -3.5517981e-08 -6.4258643e-08 -382.57218 0 Loop time of 0.719003 on 1 procs for 809 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.442430452 -382.572182939 -382.572182939 Force two-norm initial, final = 6.19896 1.34904e-10 Force max component initial, final = 5.10649 8.5691e-11 Final line search alpha, max atom move = 1 8.5691e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64686 | 0.64686 | 0.64686 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016221 | 0.016221 | 0.016221 | 0.0 | 2.26 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.14 Other | | 0.05477 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697118 -381.72657 -381.72657 2342.6553 3206.8997 544.01174 3277.0545 -381.72657 0 697200 -381.92757 -381.92757 -205.02681 -343.36674 -490.74384 219.03016 -381.92757 0 697300 -381.93686 -381.93686 -1.2144758 -0.4219822 -0.13961093 -3.0818341 -381.93686 0 697400 -381.93688 -381.93688 0.92583173 -0.27121653 2.3670602 0.68165153 -381.93688 0 697500 -381.93688 -381.93688 0.10688958 0.25433396 0.12027108 -0.053936306 -381.93688 0 697600 -381.93688 -381.93688 1.0187338e-07 4.6028418e-06 5.7441379e-06 -1.004136e-05 -381.93688 0 697687 -381.93688 -381.93688 1.30918e-08 4.8745949e-08 2.9230811e-09 -1.239363e-08 -381.93688 0 Loop time of 0.509417 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.726568437 -381.93688453 -381.93688453 Force two-norm initial, final = 5.96178 6.59532e-11 Force max component initial, final = 4.12436 6.16447e-11 Final line search alpha, max atom move = 1 6.16447e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45945 | 0.45945 | 0.45945 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010242 | 0.010242 | 0.010242 | 0.0 | 2.01 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.12 Other | | 0.03902 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697687 -380.95074 -380.95074 2774.3866 3667.8946 719.19535 3936.07 -380.95074 0 697700 -381.1484 -381.1484 156.197 17.669281 -42.388388 493.31012 -381.1484 0 697800 -381.20724 -381.20724 -67.812584 -37.05537 -68.49694 -97.885442 -381.20724 0 697900 -381.20856 -381.20856 15.170489 6.9296529 13.460111 25.121701 -381.20856 0 698000 -381.20859 -381.20859 0.18358309 0.31047748 0.13552819 0.1047436 -381.20859 0 698080 -381.20859 -381.20859 -0.00047926879 -0.0006972959 -0.00035215558 -0.00038835488 -381.20859 0 Loop time of 0.350367 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.950735796 -381.208592885 -381.208592885 Force two-norm initial, final = 7.1462 1.11152e-06 Force max component initial, final = 4.97975 8.86256e-07 Final line search alpha, max atom move = 1 8.86256e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31558 | 0.31558 | 0.31558 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073555 | 0.0073555 | 0.0073555 | 0.0 | 2.10 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.12 Other | | 0.02693 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2244 ave 2244 max 2244 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698080 -380.22495 -380.22495 2337.3604 2762.2756 413.20526 3836.6004 -380.22495 0 698100 -380.46713 -380.46713 -147.46838 131.54629 -145.86617 -428.08525 -380.46713 0 698200 -380.49773 -380.49773 12.347425 -10.319127 94.121265 -46.759861 -380.49773 0 698300 -380.49832 -380.49832 -0.21609484 0.71157378 -1.2609032 -0.098955129 -380.49832 0 698400 -380.49832 -380.49832 -0.0017250332 -0.0027394869 0.019268738 -0.021704351 -380.49832 0 698500 -380.49832 -380.49832 -2.1756985e-05 -1.886787e-05 -2.4412944e-05 -2.1990139e-05 -380.49832 0 698600 -380.49832 -380.49832 -5.8674005e-07 -6.4434946e-07 -4.810794e-07 -6.3479128e-07 -380.49832 0 698662 -380.49832 -380.49832 2.6695566e-08 4.1683874e-08 2.2129629e-08 1.6273194e-08 -380.49832 0 Loop time of 0.522388 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.224948646 -380.498315965 -380.498315965 Force two-norm initial, final = 6.4817 6.41623e-11 Force max component initial, final = 4.87932 5.32812e-11 Final line search alpha, max atom move = 1 5.32812e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47133 | 0.47133 | 0.47133 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010558 | 0.010558 | 0.010558 | 0.0 | 2.02 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.03975 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2230 ave 2230 max 2230 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698662 -379.78 -379.78 2423.7755 2674.4484 415.55449 4181.3236 -379.78 0 698700 -380.02442 -380.02442 -21.432417 -96.515486 -35.77123 67.989466 -380.02442 0 698800 -380.04069 -380.04069 31.351883 60.221372 13.808715 20.025563 -380.04069 0 698900 -380.04122 -380.04122 -22.998815 -19.448575 -31.322833 -18.225037 -380.04122 0 699000 -380.04124 -380.04124 0.0950359 0.10744755 0.13928637 0.038373783 -380.04124 0 699100 -380.04124 -380.04124 -0.0042269666 0.011345716 0.0042953144 -0.02832193 -380.04124 0 699200 -380.04124 -380.04124 -0.00035759014 -0.00024439869 -0.00026545672 -0.00056291502 -380.04124 0 699271 -380.04124 -380.04124 1.6856895e-07 -4.4735447e-06 6.9913856e-06 -2.0121341e-06 -380.04124 0 Loop time of 0.564286 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.780001344 -380.041240994 -380.041240994 Force two-norm initial, final = 6.81359 1.14394e-08 Force max component initial, final = 5.34747 8.99047e-09 Final line search alpha, max atom move = 1 8.99047e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50099 | 0.50099 | 0.50099 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 2.03 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.12 Other | | 0.05107 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2244 ave 2244 max 2244 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699271 -379.62031 -379.62031 871.83629 393.49949 -98.68806 2320.6975 -379.62031 0 699300 -379.77602 -379.77602 -178.91366 -50.924551 -133.79921 -352.01723 -379.77602 0 699400 -379.78947 -379.78947 -3.5964339 0.79216141 5.5013811 -17.082844 -379.78947 0 699500 -379.78948 -379.78948 0.017778179 -0.16240621 0.20415326 0.011587487 -379.78948 0 699506 -379.78948 -379.78948 0.015614234 0.034997406 0.0035182509 0.0083270459 -379.78948 0 Loop time of 0.214867 on 1 procs for 235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.620305054 -379.78947759 -379.78947759 Force two-norm initial, final = 3.64221 5.70799e-05 Force max component initial, final = 2.9852 4.51601e-05 Final line search alpha, max atom move = 1 4.51601e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19444 | 0.19444 | 0.19444 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042608 | 0.0042608 | 0.0042608 | 0.0 | 1.98 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.12 Other | | 0.01586 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699506 -379.56377 -379.56377 276.95856 -177.37145 -444.50799 1452.7551 -379.56377 0 699600 -379.74401 -379.74401 21.153234 34.458811 131.68763 -102.68674 -379.74401 0 699700 -379.74694 -379.74694 -6.492358 -58.732844 9.7279079 29.527862 -379.74694 0 699800 -379.74705 -379.74705 0.12833021 0.11980099 0.12741165 0.13777801 -379.74705 0 699900 -379.74705 -379.74705 0.13886927 0.11956245 0.085254597 0.21179077 -379.74705 0 699980 -379.74705 -379.74705 6.94789e-06 -3.4994555e-05 8.3029976e-05 -2.7191751e-05 -379.74705 0 Loop time of 0.417039 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.563771121 -379.747053557 -379.747053557 Force two-norm initial, final = 2.7518 1.62941e-07 Force max component initial, final = 1.87354 1.07232e-07 Final line search alpha, max atom move = 1 1.07232e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37523 | 0.37523 | 0.37523 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084856 | 0.0084856 | 0.0084856 | 0.0 | 2.03 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.13 Other | | 0.03272 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699980 -379.72994 -379.72994 -762.96712 -1120.1434 -898.05677 -270.7012 -379.72994 0 700000 -379.86962 -379.86962 105.48064 161.52355 63.360514 91.557851 -379.86962 0 700100 -379.87219 -379.87219 26.92693 2.2016308 47.792601 30.786558 -379.87219 0 700200 -379.87242 -379.87242 -0.13546925 -0.039663856 -0.30627743 -0.060466475 -379.87242 0 700300 -379.87242 -379.87242 -0.0048824249 0.0096289012 -0.0044518968 -0.019824279 -379.87242 0 700400 -379.87242 -379.87242 2.3832106e-05 2.4617495e-05 2.2942065e-05 2.3936758e-05 -379.87242 0 700481 -379.87242 -379.87242 1.0791211e-09 1.9518257e-09 6.455793e-10 6.3995836e-10 -379.87242 0 Loop time of 0.464529 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.729936083 -379.872417789 -379.872417789 Force two-norm initial, final = 2.48591 7.90829e-12 Force max component initial, final = 1.44676 2.51988e-12 Final line search alpha, max atom move = 1 2.51988e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42037 | 0.42037 | 0.42037 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091293 | 0.0091293 | 0.0091293 | 0.0 | 1.97 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.03438 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700481 -380.00619 -380.00619 -1257.0385 -1988.9744 -1052.3878 -729.75319 -380.00619 0 700500 -380.17052 -380.17052 -241.67081 -455.47549 -110.88362 -158.65333 -380.17052 0 700600 -380.17508 -380.17508 -14.242638 -12.279973 -26.919823 -3.5281187 -380.17508 0 700700 -380.17518 -380.17518 0.2921569 1.9921233 0.30663638 -1.422289 -380.17518 0 700800 -380.17518 -380.17518 0.24760207 0.19370023 0.36293155 0.18617443 -380.17518 0 700900 -380.17518 -380.17518 0.0061278876 0.0059040736 0.0093085402 0.0031710489 -380.17518 0 701000 -380.17518 -380.17518 4.2605384e-06 4.9149963e-06 4.1754533e-06 3.6911655e-06 -380.17518 0 701021 -380.17518 -380.17518 7.3088955e-07 3.9358332e-07 1.7156868e-06 8.3398521e-08 -380.17518 0 Loop time of 0.475824 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.006193557 -380.175184872 -380.175184872 Force two-norm initial, final = 3.39331 2.5945e-09 Force max component initial, final = 2.56583 2.20659e-09 Final line search alpha, max atom move = 1 2.20659e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42997 | 0.42997 | 0.42997 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094807 | 0.0094807 | 0.0094807 | 0.0 | 1.99 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.12 Other | | 0.03569 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701021 -380.41866 -380.41866 -1522.3679 -1838.773 -1410.9876 -1317.3432 -380.41866 0 701100 -380.59561 -380.59561 40.032216 24.283945 -93.506756 189.31946 -380.59561 0 701200 -380.60312 -380.60312 16.813846 54.108149 9.5837189 -13.25033 -380.60312 0 701300 -380.60326 -380.60326 -1.057714 -5.6990763 -0.90123154 3.4271657 -380.60326 0 701400 -380.60326 -380.60326 -0.020501847 -0.021611187 -0.0073690552 -0.032525299 -380.60326 0 701500 -380.60326 -380.60326 -0.00013533728 -6.7280098e-05 -6.8264537e-05 -0.00027046721 -380.60326 0 701600 -380.60326 -380.60326 1.5939858e-07 -6.7553677e-06 5.0713256e-06 2.1622378e-06 -380.60326 0 701655 -380.60326 -380.60326 -4.6497733e-07 -3.469902e-07 -8.4708316e-07 -2.0085864e-07 -380.60326 0 Loop time of 0.570389 on 1 procs for 634 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.418662992 -380.603260122 -380.603260122 Force two-norm initial, final = 3.64301 1.59729e-09 Force max component initial, final = 2.36569 1.08481e-09 Final line search alpha, max atom move = 1 1.08481e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50651 | 0.50651 | 0.50651 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011222 | 0.011222 | 0.011222 | 0.0 | 1.97 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.12 Other | | 0.05189 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701655 -380.88763 -380.88763 -1826.6705 -2221.3892 -1844.2752 -1414.3472 -380.88763 0 701700 -381.07895 -381.07895 -410.86649 -467.78931 -213.89943 -550.91073 -381.07895 0 701800 -381.12388 -381.12388 -29.026606 -15.745093 -21.525538 -49.809188 -381.12388 0 701900 -381.12467 -381.12467 -11.300272 -15.66269 -5.0082224 -13.229902 -381.12467 0 702000 -381.12472 -381.12472 -2.2789057 -4.7329771 -2.2487055 0.14496553 -381.12472 0 702100 -381.12472 -381.12472 0.045071159 0.10237681 0.051632448 -0.018795779 -381.12472 0 702165 -381.12472 -381.12472 -0.0071439145 -0.019940593 -0.035945499 0.034454349 -381.12472 0 Loop time of 0.490331 on 1 procs for 510 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.887633549 -381.124722681 -381.124722681 Force two-norm initial, final = 4.25324 6.88659e-05 Force max component initial, final = 2.84477 4.57273e-05 Final line search alpha, max atom move = 1 4.57273e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41052 | 0.41052 | 0.41052 | 0.0 | 83.72 Neigh | 0.03246 | 0.03246 | 0.03246 | 0.0 | 6.62 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 2.20 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.13 Other | | 0.03584 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14996 ave 14996 max 14996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14996 Ave neighs/atom = 129.276 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702165 -381.47376 -381.47376 -2583.679 -3537.4952 -2136.5404 -2077.0014 -381.47376 0 702200 -381.67866 -381.67866 -972.78568 -338.08698 -1453.5267 -1126.7434 -381.67866 0 702300 -384.50517 -384.50517 -270.546 122.52361 -352.96058 -581.20104 -384.50517 0 702400 -384.57424 -384.57424 32.52546 41.994793 20.620162 34.961425 -384.57424 0 702500 -384.57438 -384.57438 3.973363 8.909207 0.45041726 2.5604648 -384.57438 0 702600 -384.57439 -384.57439 0.0014388393 -0.00064975695 0.0010654501 0.0039008248 -384.57439 0 702700 -384.57439 -384.57439 1.8619185e-05 1.114231e-05 -4.9274196e-05 9.3989442e-05 -384.57439 0 702800 -384.57439 -384.57439 2.4883257e-08 5.4480381e-08 1.5016142e-07 -1.2999203e-07 -384.57439 0 702900 -384.57439 -384.57439 4.8701946e-09 4.7051749e-09 4.2958463e-10 9.4758244e-09 -384.57439 0 702956 -384.57439 -384.57439 -2.409386e-09 -2.9904713e-09 1.4687923e-09 -5.7064788e-09 -384.57439 0 Loop time of 0.735568 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.473756304 -384.574385 -384.574385 Force two-norm initial, final = 5.93068 8.55045e-12 Force max component initial, final = 4.49649 7.25272e-12 Final line search alpha, max atom move = 1 7.25272e-12 Iterations, force evaluations = 791 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64436 | 0.64436 | 0.64436 | 0.0 | 87.60 Neigh | 0.021036 | 0.021036 | 0.021036 | 0.0 | 2.86 Comm | 0.015256 | 0.015256 | 0.015256 | 0.0 | 2.07 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.11 Other | | 0.05392 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 15200 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15200 Ave neighs/atom = 131.034 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702956 -384.53656 -384.53656 12.718432 1017.2732 -236.99642 -742.1215 -384.53656 0 703000 -384.54237 -384.54237 -14.739787 -45.675459 34.21562 -32.759522 -384.54237 0 703100 -384.54241 -384.54241 -0.62688358 -0.047960908 1.1265201 -2.9592099 -384.54241 0 703200 -384.54241 -384.54241 -0.0078830475 -0.009006868 0.00066150082 -0.015303775 -384.54241 0 703262 -384.54241 -384.54241 0.00073905103 -0.00028913121 0.0022577091 0.00024857517 -384.54241 0 Loop time of 0.283217 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.536563402 -384.542413912 -384.542413912 Force two-norm initial, final = 1.60173 3.1432e-06 Force max component initial, final = 1.25835 2.79327e-06 Final line search alpha, max atom move = 1 2.79327e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25616 | 0.25616 | 0.25616 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005579 | 0.005579 | 0.005579 | 0.0 | 1.97 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.13 Other | | 0.02107 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703262 -384.73323 -384.73323 -1517.8586 -2223.109 -1222.1233 -1108.3436 -384.73323 0 703300 -384.83113 -384.83113 578.219 509.76486 243.64615 981.246 -384.83113 0 703400 -384.84005 -384.84005 -8.1011628 -3.7310353 -8.9408454 -11.631608 -384.84005 0 703500 -384.84008 -384.84008 0.084658669 0.090210009 0.069144873 0.094621126 -384.84008 0 703600 -384.84009 -384.84009 0.074998892 -0.054009185 0.15487289 0.12413297 -384.84009 0 703700 -384.84009 -384.84009 -0.00011297957 -0.00027122728 -0.00033779535 0.00027008393 -384.84009 0 703800 -384.84009 -384.84009 1.9465069e-08 1.0530168e-07 1.0901423e-07 -1.559207e-07 -384.84009 0 703870 -384.84009 -384.84009 8.8212285e-09 7.754708e-09 1.5315054e-09 1.7177472e-08 -384.84009 0 Loop time of 0.555585 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.733229023 -384.840085109 -384.840085109 Force two-norm initial, final = 3.53046 2.38324e-11 Force max component initial, final = 2.74941 2.12029e-11 Final line search alpha, max atom move = 1 2.12029e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5027 | 0.5027 | 0.5027 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 1.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.12 Other | | 0.04129 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703870 -384.9547 -384.9547 -1153.5634 -1565.7902 -762.5858 -1132.3143 -384.9547 0 703900 -385.00637 -385.00637 107.91995 5.2655379 -100.35233 418.84665 -385.00637 0 704000 -385.01238 -385.01238 31.415547 36.222093 26.835254 31.189294 -385.01238 0 704100 -385.01242 -385.01242 -0.75886779 -1.3207821 -0.4710371 -0.48478415 -385.01242 0 704200 -385.01242 -385.01242 -0.21800681 -0.32126116 -0.20375622 -0.12900305 -385.01242 0 704279 -385.01242 -385.01242 0.0053633025 0.0038447794 0.0047738348 0.0074712934 -385.01242 0 Loop time of 0.379864 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.954699012 -385.012415271 -385.012415271 Force two-norm initial, final = 2.65935 1.60555e-05 Force max component initial, final = 1.93179 9.20463e-06 Final line search alpha, max atom move = 1 9.20463e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34394 | 0.34394 | 0.34394 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073619 | 0.0073619 | 0.0073619 | 0.0 | 1.94 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.14 Other | | 0.02797 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704279 -385.0446 -385.0446 -942.38426 -1079.5134 -443.73783 -1303.9016 -385.0446 0 704300 -385.08448 -385.08448 -343.08293 -213.42396 -337.30546 -478.51938 -385.08448 0 704400 -385.09035 -385.09035 -3.9820017 -2.563956 -4.5468354 -4.8352138 -385.09035 0 704500 -385.09048 -385.09048 2.5627615 2.4311961 2.4849627 2.7721258 -385.09048 0 704600 -385.09048 -385.09048 -0.0058427836 -0.0079453316 -0.0066460091 -0.0029370101 -385.09048 0 704698 -385.09048 -385.09048 1.6795715e-06 2.2459379e-06 2.9921116e-07 2.4935655e-06 -385.09048 0 Loop time of 0.382982 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.044595493 -385.090480111 -385.090480111 Force two-norm initial, final = 2.25342 4.20063e-09 Force max component initial, final = 1.60683 3.07001e-09 Final line search alpha, max atom move = 1 3.07001e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34547 | 0.34547 | 0.34547 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074692 | 0.0074692 | 0.0074692 | 0.0 | 1.95 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.12 Other | | 0.02952 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704698 -385.13159 -385.13159 -493.43699 -318.34914 -509.20353 -652.75831 -385.13159 0 704700 -385.13362 -385.13362 -129.01877 -1020.0553 -20.757785 653.75679 -385.13362 0 704800 -385.17634 -385.17634 -70.069053 -46.290661 -104.50775 -59.408752 -385.17634 0 704900 -385.17703 -385.17703 -5.9098831 -3.9605281 -6.037039 -7.7320823 -385.17703 0 705000 -385.17706 -385.17706 0.12670511 0.48451765 0.1616069 -0.26600921 -385.17706 0 705100 -385.17706 -385.17706 -0.00044195898 -0.00073860675 -0.00060439107 1.7120883e-05 -385.17706 0 705200 -385.17706 -385.17706 -7.4146255e-08 -4.6963291e-07 8.0170594e-07 -5.5451179e-07 -385.17706 0 705300 -385.17706 -385.17706 1.262337e-08 1.3124216e-08 2.1100962e-08 3.6449327e-09 -385.17706 0 705305 -385.17706 -385.17706 -2.3933607e-09 9.4314099e-10 -8.2074688e-09 8.424566e-11 -385.17706 0 Loop time of 0.539078 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.131592181 -385.177058854 -385.177058854 Force two-norm initial, final = 1.26001 1.07565e-11 Force max component initial, final = 0.803761 1.01052e-11 Final line search alpha, max atom move = 1 1.01052e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48711 | 0.48711 | 0.48711 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010872 | 0.010872 | 0.010872 | 0.0 | 2.02 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.12 Other | | 0.04032 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705305 -385.25359 -385.25359 -68.951226 388.36878 -96.941017 -498.28144 -385.25359 0 705400 -385.30486 -385.30486 -5.4858461 -4.306566 -11.556145 -0.59482717 -385.30486 0 705500 -385.30589 -385.30589 1.3012344 6.3752887 -11.113753 8.6421671 -385.30589 0 705600 -385.3059 -385.3059 0.5995495 1.2328631 1.4524007 -0.88661531 -385.3059 0 705700 -385.3059 -385.3059 -0.0091363988 -0.012572547 -0.0034291753 -0.011407474 -385.3059 0 705800 -385.3059 -385.3059 -5.9603902e-08 5.0227184e-05 -1.6481836e-05 -3.3924159e-05 -385.3059 0 705900 -385.3059 -385.3059 -6.8257167e-08 -6.1431418e-08 -6.8946719e-08 -7.4393363e-08 -385.3059 0 705930 -385.3059 -385.3059 -3.3146824e-09 -9.4394309e-09 -2.2965204e-09 1.7919042e-09 -385.3059 0 Loop time of 0.566367 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.25358997 -385.305898783 -385.305898783 Force two-norm initial, final = 0.98904 1.23761e-11 Force max component initial, final = 0.613316 1.16009e-11 Final line search alpha, max atom move = 1 1.16009e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51153 | 0.51153 | 0.51153 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 1.98 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.04284 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705930 -385.37068 -385.37068 -174.8561 888.72291 -72.009449 -1341.2818 -385.37068 0 706000 -385.46802 -385.46802 -15.830137 50.578745 225.81636 -323.88552 -385.46802 0 706100 -385.47274 -385.47274 -196.79179 -18.09222 -287.87302 -284.41013 -385.47274 0 706200 -385.47476 -385.47476 1.265498 27.859412 -25.403512 1.3405943 -385.47476 0 706300 -385.47478 -385.47478 -0.061781522 -0.10829477 -0.11182189 0.034772089 -385.47478 0 706400 -385.47478 -385.47478 0.027457862 -0.0093080881 0.030504557 0.061177117 -385.47478 0 706500 -385.47478 -385.47478 0.010919624 0.012123461 0.012132388 0.0085030232 -385.47478 0 706600 -385.47478 -385.47478 0.0013636023 7.8915287e-05 0.0028239302 0.0011879614 -385.47478 0 706700 -385.47478 -385.47478 6.9174458e-08 7.883894e-08 6.6642325e-08 6.204211e-08 -385.47478 0 706759 -385.47478 -385.47478 -1.0170715e-08 -3.2299674e-08 3.2310428e-09 -1.443514e-09 -385.47478 0 Loop time of 0.792219 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.370675406 -385.474784167 -385.474784167 Force two-norm initial, final = 2.05784 4.27869e-11 Force max component initial, final = 1.64959 3.94753e-11 Final line search alpha, max atom move = 1 3.94753e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69895 | 0.69895 | 0.69895 | 0.0 | 88.23 Neigh | 0.019934 | 0.019934 | 0.019934 | 0.0 | 2.52 Comm | 0.016339 | 0.016339 | 0.016339 | 0.0 | 2.06 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.12 Other | | 0.05591 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706759 -385.24871 -385.24871 669.05523 3423.6807 21.943253 -1438.4583 -385.24871 0 706800 -385.65253 -385.65253 -427.21754 -603.39684 -304.13608 -374.11969 -385.65253 0 706900 -386.24761 -386.24761 25.759074 49.571055 77.988076 -50.281909 -386.24761 0 707000 -386.24785 -386.24785 -4.4000572 -2.5924979 -4.6084447 -5.999229 -386.24785 0 707100 -386.24785 -386.24785 0.49190149 0.52094275 0.58292477 0.37183694 -386.24785 0 707200 -386.24785 -386.24785 4.5680725e-06 2.7803245e-06 4.1758025e-06 6.7480906e-06 -386.24785 0 707300 -386.24785 -386.24785 -5.2820364e-10 -3.8316285e-09 1.8731432e-09 3.738744e-10 -386.24785 0 707316 -386.24785 -386.24785 1.1372111e-08 7.6899325e-10 2.1094626e-08 1.2252716e-08 -386.24785 0 Loop time of 0.532148 on 1 procs for 557 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.248705571 -386.247850291 -386.247850291 Force two-norm initial, final = 4.59167 2.96371e-11 Force max component initial, final = 4.1952 2.52952e-11 Final line search alpha, max atom move = 1 2.52952e-11 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48114 | 0.48114 | 0.48114 | 0.0 | 90.41 Neigh | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.31 Comm | 0.010236 | 0.010236 | 0.010236 | 0.0 | 1.92 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.14 Other | | 0.03825 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707316 -386.10028 -386.10028 328.91011 2414.5116 -62.603245 -1365.178 -386.10028 0 707400 -386.56197 -386.56197 15.385554 83.653172 -56.017685 18.521175 -386.56197 0 707500 -386.56225 -386.56225 0.067504439 2.1808381 -0.022499998 -1.9558248 -386.56225 0 707600 -386.56226 -386.56226 1.1030602 -0.79775592 1.4607367 2.6461998 -386.56226 0 707700 -386.56226 -386.56226 -0.0099752626 0.10964978 -0.087904572 -0.051670999 -386.56226 0 707800 -386.56226 -386.56226 2.6953907e-06 8.9353066e-07 -6.7261242e-07 7.8652538e-06 -386.56226 0 707898 -386.56226 -386.56226 3.067077e-09 6.2351128e-09 2.8124135e-09 1.5370489e-10 -386.56226 0 Loop time of 0.541846 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.100277539 -386.562256221 -386.562256221 Force two-norm initial, final = 3.78831 9.49245e-12 Force max component initial, final = 2.89664 7.4414e-12 Final line search alpha, max atom move = 1 7.4414e-12 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49193 | 0.49193 | 0.49193 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010117 | 0.010117 | 0.010117 | 0.0 | 1.87 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.12 Other | | 0.03908 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15744 ave 15744 max 15744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15744 Ave neighs/atom = 135.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707898 -384.78357 -384.78357 3546.4883 5764.6967 -92.800676 4967.5689 -384.78357 0 707900 -384.80972 -384.80972 -114.7348 -549.68823 835.99505 -630.51123 -384.80972 0 708000 -385.33442 -385.33442 -107.02565 -15.787523 -78.382853 -226.90658 -385.33442 0 708100 -385.33617 -385.33617 -8.920997 -3.9637133 -6.8698764 -15.929401 -385.33617 0 708200 -385.33619 -385.33619 -0.014298623 0.49366409 -0.49267707 -0.043882887 -385.33619 0 708300 -385.33619 -385.33619 -0.00049073616 0.0022255962 -0.00019340813 -0.0035043966 -385.33619 0 708373 -385.33619 -385.33619 -4.3307269e-06 1.2221772e-05 -3.2516303e-05 7.30235e-06 -385.33619 0 Loop time of 0.450153 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.783572417 -385.336186393 -385.336186393 Force two-norm initial, final = 9.37821 5.12102e-08 Force max component initial, final = 6.89956 3.91314e-08 Final line search alpha, max atom move = 1 3.91314e-08 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40915 | 0.40915 | 0.40915 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084028 | 0.0084028 | 0.0084028 | 0.0 | 1.87 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.11 Other | | 0.032 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708373 -382.47642 -382.47642 5699.5116 6323.441 426.4771 10348.617 -382.47642 0 708400 -383.4411 -383.4411 -709.98599 -323.59914 -238.93028 -1567.4286 -383.4411 0 708500 -383.606 -383.606 30.423971 34.58142 31.874091 24.816403 -383.606 0 708600 -383.6084 -383.6084 -13.718531 -18.981048 -17.618479 -4.556066 -383.6084 0 708700 -383.60916 -383.60916 -24.565562 -27.245153 -86.628515 40.176982 -383.60916 0 708800 -383.60959 -383.60959 29.211663 47.665529 -7.0332406 47.002701 -383.60959 0 708900 -383.61008 -383.61008 7.4632104 -5.4131033 22.819446 4.9832887 -383.61008 0 709000 -383.61017 -383.61017 -1.9673046 -1.4374427 3.5584791 -8.02295 -383.61017 0 709100 -383.61017 -383.61017 -1.4549221 -2.0020674 0.0032977716 -2.3659966 -383.61017 0 709200 -383.61017 -383.61017 -0.41241155 0.41266796 -0.85232593 -0.79757669 -383.61017 0 709300 -383.61017 -383.61017 -0.017266092 0.019235847 -0.041544367 -0.029489757 -383.61017 0 709400 -383.61017 -383.61017 -6.4602372e-05 -7.7697093e-05 -0.00030935634 0.00019324631 -383.61017 0 709500 -383.61017 -383.61017 3.9760894e-08 1.1715486e-06 3.7567811e-08 -1.0898337e-06 -383.61017 0 709575 -383.61017 -383.61017 1.960028e-09 4.6206377e-10 1.3669178e-09 4.0511024e-09 -383.61017 0 Loop time of 1.10035 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.476418215 -383.610174248 -383.610174248 Force two-norm initial, final = 14.9288 5.94629e-12 Force max component initial, final = 12.435 4.81861e-12 Final line search alpha, max atom move = 1 4.81861e-12 Iterations, force evaluations = 1202 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99801 | 0.99801 | 0.99801 | 0.0 | 90.70 Neigh | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.04 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 1.90 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.12 Other | | 0.07946 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15532 ave 15532 max 15532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15532 Ave neighs/atom = 133.897 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709575 -381.75474 -381.75474 4063.0333 1987.7007 205.95964 9995.4394 -381.75474 0 709600 -382.34984 -382.34984 186.68178 126.93268 246.32494 186.78773 -382.34984 0 709700 -382.65438 -382.65438 -77.321686 270.7765 -539.40179 36.660235 -382.65438 0 709800 -382.66706 -382.66706 12.825172 8.8128457 18.544114 11.118555 -382.66706 0 709900 -382.66709 -382.66709 -0.093855179 -0.078014011 -0.048905478 -0.15464605 -382.66709 0 710000 -382.66709 -382.66709 0.00072429037 -0.0015760035 0.0036514067 9.7467898e-05 -382.66709 0 710089 -382.66709 -382.66709 -3.934348e-06 4.9849129e-06 -1.5011633e-05 -1.7763239e-06 -382.66709 0 Loop time of 0.479502 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.75474122 -382.667092816 -382.667092816 Force two-norm initial, final = 12.6993 1.97337e-08 Force max component initial, final = 12.174 1.85477e-08 Final line search alpha, max atom move = 1 1.85477e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43184 | 0.43184 | 0.43184 | 0.0 | 90.06 Neigh | 0.002635 | 0.002635 | 0.002635 | 0.0 | 0.55 Comm | 0.0094357 | 0.0094357 | 0.0094357 | 0.0 | 1.97 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.03493 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 131.31 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710089 -381.67098 -381.67098 3719.5661 1898.7589 268.02767 8991.9116 -381.67098 0 710100 -381.89782 -381.89782 -757.09125 -23.541337 -962.66332 -1285.0691 -381.89782 0 710200 -382.05121 -382.05121 192.5121 175.76187 324.87521 76.899221 -382.05121 0 710300 -382.05368 -382.05368 4.6245135 18.864909 -14.729167 9.7377978 -382.05368 0 710400 -382.05374 -382.05374 0.2391726 0.22596422 0.22645104 0.26510254 -382.05374 0 710500 -382.05374 -382.05374 0.00032583926 4.1371834e-05 0.00052219976 0.00041394618 -382.05374 0 710600 -382.05374 -382.05374 1.5944555e-05 2.7479494e-05 1.4206504e-05 6.1476659e-06 -382.05374 0 710646 -382.05374 -382.05374 3.3279647e-08 3.5036259e-08 3.7483261e-08 2.731942e-08 -382.05374 0 Loop time of 0.505111 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.670983142 -382.053740379 -382.053740379 Force two-norm initial, final = 11.5066 1.55039e-10 Force max component initial, final = 11.1133 4.68646e-11 Final line search alpha, max atom move = 1 4.68646e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45659 | 0.45659 | 0.45659 | 0.0 | 90.39 Neigh | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.25 Comm | 0.0097592 | 0.0097592 | 0.0097592 | 0.0 | 1.93 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.12 Other | | 0.0368 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14996 ave 14996 max 14996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14996 Ave neighs/atom = 129.276 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710646 -381.58705 -381.58705 2423.1091 711.37755 560.07219 5997.8776 -381.58705 0 710700 -381.74083 -381.74083 467.89083 842.85276 415.10639 145.71333 -381.74083 0 710800 -381.76641 -381.76641 -47.282316 -37.156814 -97.632631 -7.0575035 -381.76641 0 710900 -381.7665 -381.7665 0.18195349 0.23911151 0.28879549 0.01795349 -381.7665 0 711000 -381.7665 -381.7665 -0.0075925587 -0.007927233 -0.007028512 -0.0078219311 -381.7665 0 711100 -381.7665 -381.7665 -1.7240763e-05 -2.574129e-06 -2.1845585e-05 -2.7302575e-05 -381.7665 0 711200 -381.7665 -381.7665 3.0944047e-08 1.9116019e-08 2.3381335e-08 5.0334788e-08 -381.7665 0 711300 -381.7665 -381.7665 3.1489489e-09 3.9848271e-09 1.6199076e-09 3.842112e-09 -381.7665 0 711320 -381.7665 -381.7665 -3.0401808e-09 -3.4665043e-09 -7.683607e-09 2.0295688e-09 -381.7665 0 Loop time of 0.646529 on 1 procs for 674 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.58704878 -381.766498231 -381.766498231 Force two-norm initial, final = 7.66171 1.11059e-11 Force max component initial, final = 7.49468 9.67512e-12 Final line search alpha, max atom move = 1 9.67512e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57001 | 0.57001 | 0.57001 | 0.0 | 88.16 Neigh | 0.014212 | 0.014212 | 0.014212 | 0.0 | 2.20 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 2.08 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.12 Other | | 0.04794 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2252 ave 2252 max 2252 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: 15000 ave 15000 max 15000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15000 Ave neighs/atom = 129.31 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711320 -381.56516 -381.56516 1997.5162 1274.1278 485.09388 4233.3268 -381.56516 0 711400 -381.65017 -381.65017 -79.11685 25.739569 -340.84454 77.754423 -381.65017 0 711500 -381.655 -381.655 -0.42501104 -2.6178346 -3.4297673 4.7725688 -381.655 0 711600 -381.65504 -381.65504 0.003309747 -2.2679853 2.273004 0.0049104981 -381.65504 0 711700 -381.65504 -381.65504 1.2165198 1.7131379 1.2155194 0.7209022 -381.65504 0 711800 -381.65504 -381.65504 0.005844809 0.0071838775 0.0075803073 0.0027702421 -381.65504 0 711891 -381.65504 -381.65504 -1.7271889e-05 -3.2378563e-05 -5.0778299e-05 3.1341196e-05 -381.65504 0 Loop time of 0.512132 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.565159285 -381.655044836 -381.655044836 Force two-norm initial, final = 5.6655 8.88905e-08 Force max component initial, final = 5.33174 6.42744e-08 Final line search alpha, max atom move = 1 6.42744e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46313 | 0.46313 | 0.46313 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 1.99 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.12 Other | | 0.03811 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711891 -381.4964 -381.4964 1924.8558 2183.2726 594.10193 2997.1927 -381.4964 0 711900 -381.52593 -381.52593 -415.43955 -606.76923 -825.39764 185.84822 -381.52593 0 712000 -381.5544 -381.5544 -88.316801 -81.420551 -100.43925 -83.090599 -381.5544 0 712100 -381.55463 -381.55463 0.12362329 -0.3232492 1.8945859 -1.2004668 -381.55463 0 712200 -381.55463 -381.55463 0.67724466 0.51310246 0.51495179 1.0036797 -381.55463 0 712300 -381.55463 -381.55463 -0.12518578 -0.065042795 -0.1940464 -0.11646816 -381.55463 0 712400 -381.55463 -381.55463 -0.08004581 -0.13195192 -0.07061388 -0.037571635 -381.55463 0 712500 -381.55463 -381.55463 -0.00043952673 0.00052375172 0.00012945311 -0.001971785 -381.55463 0 712600 -381.55463 -381.55463 7.203977e-06 -0.00016566559 0.00012821889 5.9058633e-05 -381.55463 0 712700 -381.55463 -381.55463 2.730921e-09 6.5348054e-10 4.3314695e-09 3.2078128e-09 -381.55463 0 712738 -381.55463 -381.55463 7.1764225e-09 -3.3150309e-09 1.1191274e-08 1.3653024e-08 -381.55463 0 Loop time of 0.766561 on 1 procs for 847 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.496396731 -381.554631877 -381.554631877 Force two-norm initial, final = 4.79897 2.32595e-11 Force max component initial, final = 3.7942 1.73114e-11 Final line search alpha, max atom move = 1 1.73114e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68965 | 0.68965 | 0.68965 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015583 | 0.015583 | 0.015583 | 0.0 | 2.03 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.11 Other | | 0.06029 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712738 -381.25053 -381.25053 2406.2835 3153.0419 1314.7735 2751.0352 -381.25053 0 712800 -381.32658 -381.32658 9.1223434 21.447155 -16.116717 22.036592 -381.32658 0 712900 -381.3289 -381.3289 -20.971868 -22.375487 -25.532033 -15.008085 -381.3289 0 713000 -381.32896 -381.32896 0.63138981 1.2384528 1.3800546 -0.724338 -381.32896 0 713100 -381.32896 -381.32896 -4.8196069e-06 0.00044708594 0.00049839825 -0.000959943 -381.32896 0 713200 -381.32896 -381.32896 4.3936618e-08 2.5212606e-08 4.9085996e-08 5.7511251e-08 -381.32896 0 713221 -381.32896 -381.32896 -9.1281227e-09 -1.0380333e-08 -8.0304663e-09 -8.9735691e-09 -381.32896 0 Loop time of 0.431772 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.250530977 -381.328955793 -381.328955793 Force two-norm initial, final = 5.62102 2.228e-11 Force max component initial, final = 4.00931 1.32403e-11 Final line search alpha, max atom move = 1 1.32403e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38909 | 0.38909 | 0.38909 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086944 | 0.0086944 | 0.0086944 | 0.0 | 2.01 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.03338 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2225 ave 2225 max 2225 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713221 -380.78848 -380.78848 1822.2925 2501.8392 1124.0319 1841.0066 -380.78848 0 713300 -380.8984 -380.8984 -29.992442 -51.6936 -50.900013 12.616286 -380.8984 0 713400 -380.90014 -380.90014 -5.1808099 -7.2335353 5.6243987 -13.933293 -380.90014 0 713500 -380.90016 -380.90016 -0.71490418 0.17945939 0.99767681 -3.3218488 -380.90016 0 713600 -380.90016 -380.90016 0.036050145 -0.073064155 0.061206171 0.12000842 -380.90016 0 713700 -380.90016 -380.90016 0.057820312 0.057527538 0.09134576 0.024587638 -380.90016 0 713800 -380.90016 -380.90016 0.008028819 0.018380236 -0.010811495 0.016517716 -380.90016 0 713900 -380.90016 -380.90016 0.0037344368 -0.0067526614 0.00078402101 0.017171951 -380.90016 0 714000 -380.90016 -380.90016 4.9506562e-06 -4.3427599e-06 6.2199256e-05 -4.3004528e-05 -380.90016 0 714037 -380.90016 -380.90016 1.247215e-07 3.2343646e-08 8.492192e-07 -5.0739835e-07 -380.90016 0 Loop time of 0.759177 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.788478128 -380.900158906 -380.900158906 Force two-norm initial, final = 4.35593 1.36508e-09 Force max component initial, final = 3.19665 1.08862e-09 Final line search alpha, max atom move = 1 1.08862e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68674 | 0.68674 | 0.68674 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 1.98 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.12 Other | | 0.05642 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2245 ave 2245 max 2245 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714037 -380.17323 -380.17323 2347.1874 3112.1802 1514.6269 2414.7549 -380.17323 0 714100 -380.36924 -380.36924 -67.984236 -168.0032 -87.215712 51.266201 -380.36924 0 714200 -380.3745 -380.3745 -2.0788318 -4.4006103 0.87355599 -2.709441 -380.3745 0 714300 -380.3746 -380.3746 0.23948387 0.48022938 0.019981357 0.21824087 -380.3746 0 714400 -380.3746 -380.3746 0.020464768 0.029025027 -0.010276665 0.042645942 -380.3746 0 714500 -380.3746 -380.3746 -5.2846296e-07 -3.5179976e-05 -1.7948064e-05 5.154265e-05 -380.3746 0 714600 -380.3746 -380.3746 -1.0217348e-09 -1.3374321e-09 1.6863244e-09 -3.4140967e-09 -380.3746 0 714656 -380.3746 -380.3746 -1.0314877e-08 -1.2983846e-08 -1.1122852e-08 -6.8379333e-09 -380.3746 0 Loop time of 0.550927 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.173231519 -380.374601076 -380.374601076 Force two-norm initial, final = 5.67865 2.48186e-11 Force max component initial, final = 3.99098 1.6701e-11 Final line search alpha, max atom move = 1 1.6701e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49622 | 0.49622 | 0.49622 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011012 | 0.011012 | 0.011012 | 0.0 | 2.00 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.11 Other | | 0.04296 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2225 ave 2225 max 2225 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714656 -379.67296 -379.67296 1818.6166 1852.2185 1171.4898 2432.1415 -379.67296 0 714700 -379.85106 -379.85106 -43.041398 -130.46657 -9.152206 10.494584 -379.85106 0 714800 -379.85989 -379.85989 -43.706592 -82.185311 -61.613231 12.678765 -379.85989 0 714900 -379.86045 -379.86045 -1.7451115 -1.0949942 0.02987215 -4.1702124 -379.86045 0 715000 -379.86047 -379.86047 5.5179638 3.5878562 6.2523182 6.7137171 -379.86047 0 715100 -379.86047 -379.86047 -0.068312476 -0.13772438 -0.023281594 -0.043931455 -379.86047 0 715200 -379.86047 -379.86047 -0.0034168326 0.0041067012 -0.017324154 0.0029669553 -379.86047 0 715300 -379.86047 -379.86047 -0.0054795698 -0.0036513104 -0.0082824673 -0.0045049318 -379.86047 0 715400 -379.86047 -379.86047 0.00016631586 0.00032762108 0.00056339636 -0.00039206985 -379.86047 0 715500 -379.86047 -379.86047 -2.3967794e-08 4.7709605e-07 -1.8228599e-07 -3.6671344e-07 -379.86047 0 715556 -379.86047 -379.86047 1.6558092e-09 1.0972801e-08 -3.5263169e-09 -2.4790567e-09 -379.86047 0 Loop time of 0.785038 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.672955915 -379.860466248 -379.860466248 Force two-norm initial, final = 4.63206 1.6186e-11 Force max component initial, final = 3.13277 1.41515e-11 Final line search alpha, max atom move = 1 1.41515e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70732 | 0.70732 | 0.70732 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 2.00 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.12 Other | | 0.06085 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2239 ave 2239 max 2239 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715556 -379.31292 -379.31292 1712.6383 1541.5683 1163.1537 2433.1927 -379.31292 0 715600 -379.49864 -379.49864 -67.403636 -133.65343 178.04532 -246.60281 -379.49864 0 715700 -379.52499 -379.52499 -1.9060763 1.2330661 -4.6161554 -2.3351396 -379.52499 0 715800 -379.52512 -379.52512 0.29353501 0.95691129 -0.39266889 0.31636262 -379.52512 0 715900 -379.52512 -379.52512 -0.11097453 -0.11460902 -0.17937095 -0.038943624 -379.52512 0 715955 -379.52512 -379.52512 0.00011575199 -0.00182185 -0.00011187467 0.0022809806 -379.52512 0 Loop time of 0.35576 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.312921405 -379.52511952 -379.52511952 Force two-norm initial, final = 4.52383 8.70733e-06 Force max component initial, final = 3.14134 2.94679e-06 Final line search alpha, max atom move = 1 2.94679e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32101 | 0.32101 | 0.32101 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072362 | 0.0072362 | 0.0072362 | 0.0 | 2.03 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.12 Other | | 0.02703 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715955 -379.21493 -379.21493 546.63623 -19.223103 687.40323 971.72856 -379.21493 0 716000 -379.39343 -379.39343 87.656207 -11.365094 29.633239 244.70048 -379.39343 0 716100 -379.41809 -379.41809 4.6537235 1.4056071 -0.42692918 12.982492 -379.41809 0 716200 -379.41897 -379.41897 -0.6260312 -0.39519509 -1.343098 -0.13980051 -379.41897 0 716300 -379.41898 -379.41898 -0.45328526 -1.5550947 0.74418012 -0.54894124 -379.41898 0 716400 -379.41898 -379.41898 -0.0044626584 0.0024386548 -0.010920024 -0.0049066061 -379.41898 0 716468 -379.41898 -379.41898 -0.00014461348 -0.00034502782 -0.00014900237 6.0189748e-05 -379.41898 0 Loop time of 0.458583 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.214929152 -379.418982167 -379.418982167 Force two-norm initial, final = 2.47524 7.23758e-07 Force max component initial, final = 1.25599 4.45332e-07 Final line search alpha, max atom move = 1 4.45332e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41491 | 0.41491 | 0.41491 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091219 | 0.0091219 | 0.0091219 | 0.0 | 1.99 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.12 Other | | 0.03391 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716468 -379.38508 -379.38508 -350.09049 -734.85174 79.190562 -394.61029 -379.38508 0 716500 -379.53627 -379.53627 -642.50067 -659.64076 -614.97869 -652.88257 -379.53627 0 716600 -379.54814 -379.54814 2.0132018 -24.370923 13.370761 17.039768 -379.54814 0 716700 -379.54881 -379.54881 -0.08259156 -0.66189219 0.3964617 0.017655808 -379.54881 0 716800 -379.54881 -379.54881 0.015720238 0.022994719 0.0061139946 0.018051999 -379.54881 0 716900 -379.54881 -379.54881 -2.1625333e-08 -8.3856494e-08 -3.728654e-07 3.918459e-07 -379.54881 0 716940 -379.54881 -379.54881 -8.6756961e-09 -8.2140012e-09 3.2929639e-09 -2.1106051e-08 -379.54881 0 Loop time of 0.424344 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.38508113 -379.548810551 -379.548810551 Force two-norm initial, final = 2.08204 3.41586e-11 Force max component initial, final = 0.948665 2.72324e-11 Final line search alpha, max atom move = 1 2.72324e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38366 | 0.38366 | 0.38366 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083413 | 0.0083413 | 0.0083413 | 0.0 | 1.97 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.12 Other | | 0.03175 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716940 -379.65384 -379.65384 -887.56217 -1503.3906 -6.3570402 -1152.9389 -379.65384 0 717000 -379.81473 -379.81473 39.077413 29.197458 87.744317 0.29046522 -379.81473 0 717100 -379.8156 -379.8156 -7.7030788 17.88204 -12.622354 -28.368922 -379.8156 0 717200 -379.81563 -379.81563 -0.44777229 -0.40400759 -0.55920977 -0.38009949 -379.81563 0 717300 -379.81563 -379.81563 0.00015497233 4.7066262e-05 0.00015300144 0.00026484929 -379.81563 0 717400 -379.81563 -379.81563 2.9061076e-08 -1.031119e-06 3.0370034e-07 8.1460193e-07 -379.81563 0 717474 -379.81563 -379.81563 3.7012325e-09 5.3835023e-09 4.3275847e-09 1.3926106e-09 -379.81563 0 Loop time of 0.473121 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.653843198 -379.815626035 -379.815626035 Force two-norm initial, final = 2.92972 1.03354e-11 Force max component initial, final = 1.9375 6.92152e-12 Final line search alpha, max atom move = 1 6.92152e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42467 | 0.42467 | 0.42467 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094597 | 0.0094597 | 0.0094597 | 0.0 | 2.00 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.12 Other | | 0.03833 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717474 -380.0918 -380.0918 -1664.8923 -2413.1952 -379.37991 -2202.1017 -380.0918 0 717500 -380.26517 -380.26517 217.8173 395.75291 220.81634 36.882646 -380.26517 0 717600 -380.28062 -380.28062 146.05785 261.9917 -49.729473 225.91131 -380.28062 0 717700 -380.2815 -380.2815 -8.1621212 -33.556816 -7.0135642 16.084017 -380.2815 0 717800 -380.28154 -380.28154 1.012693 6.0262368 1.7863854 -4.7745432 -380.28154 0 717900 -380.28154 -380.28154 -0.074809035 -0.091738401 -0.079516848 -0.053171858 -380.28154 0 718000 -380.28154 -380.28154 -0.0282256 -0.039948611 -0.027793723 -0.016934464 -380.28154 0 718100 -380.28154 -380.28154 -0.00014021255 0.00017004478 -0.00013847363 -0.00045220878 -380.28154 0 718117 -380.28154 -380.28154 4.8917302e-05 0.00011500022 -0.00012887598 0.00016062767 -380.28154 0 Loop time of 0.570088 on 1 procs for 643 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.091798832 -380.281538609 -380.281538609 Force two-norm initial, final = 4.4726 6.70857e-07 Force max component initial, final = 3.10068 2.06202e-07 Final line search alpha, max atom move = 1 2.06202e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51363 | 0.51363 | 0.51363 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011354 | 0.011354 | 0.011354 | 0.0 | 1.99 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.13 Other | | 0.04419 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718117 -380.68179 -380.68179 -1908.9531 -2449.3804 -597.37895 -2680.0999 -380.68179 0 718200 -380.89238 -380.89238 -42.303321 -91.878847 -83.292908 48.261791 -380.89238 0 718300 -380.90148 -380.90148 30.457549 50.064308 91.415077 -50.106738 -380.90148 0 718400 -380.9021 -380.9021 6.9830575 10.786562 7.4138398 2.7487712 -380.9021 0 718500 -380.90213 -380.90213 1.4646267 2.4100308 1.298478 0.68537147 -380.90213 0 718600 -380.90213 -380.90213 0.00091130996 0.00085541045 0.0018301503 4.8369094e-05 -380.90213 0 718700 -380.90213 -380.90213 -0.00013822809 -0.00016460353 -5.8636719e-05 -0.00019144403 -380.90213 0 718800 -380.90213 -380.90213 -6.4758887e-09 1.6396014e-08 -3.8106274e-08 2.2825944e-09 -380.90213 0 718873 -380.90213 -380.90213 -4.4606178e-08 -5.935855e-08 1.9186842e-08 -9.3646827e-08 -380.90213 0 Loop time of 0.692508 on 1 procs for 756 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.681787518 -380.902125162 -380.902125162 Force two-norm initial, final = 4.87468 1.46273e-10 Force max component initial, final = 3.42617 1.19662e-10 Final line search alpha, max atom move = 1 1.19662e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60611 | 0.60611 | 0.60611 | 0.0 | 87.52 Neigh | 0.017725 | 0.017725 | 0.017725 | 0.0 | 2.56 Comm | 0.014458 | 0.014458 | 0.014458 | 0.0 | 2.09 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.12 Other | | 0.05325 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718873 -381.34694 -381.34694 -2006.3756 -2290.4812 -921.16029 -2807.4854 -381.34694 0 718900 -381.55477 -381.55477 -191.39158 401.72947 -462.03749 -513.86673 -381.55477 0 719000 -381.62329 -381.62329 73.826381 49.180712 25.711504 146.58693 -381.62329 0 719100 -381.62433 -381.62433 -2.0757578 -0.87087919 -1.007001 -4.3493934 -381.62433 0 719200 -381.62435 -381.62435 0.5449228 0.77066119 0.50094787 0.36315933 -381.62435 0 719300 -381.62435 -381.62435 0.079439449 -0.015713013 0.15975332 0.094278041 -381.62435 0 719400 -381.62435 -381.62435 0.017374897 0.014142809 0.010199319 0.027782563 -381.62435 0 719500 -381.62435 -381.62435 0.00023805983 -0.0015061591 0.0019062855 0.00031405309 -381.62435 0 719600 -381.62435 -381.62435 1.7266396e-07 -3.2521051e-06 -1.0552037e-05 1.4322134e-05 -381.62435 0 719700 -381.62435 -381.62435 1.1820315e-08 2.2486014e-08 3.0469808e-08 -1.7494878e-08 -381.62435 0 719709 -381.62435 -381.62435 3.0751076e-10 2.1870578e-09 1.4449245e-09 -2.70945e-09 -381.62435 0 Loop time of 0.750057 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.346944872 -381.624353712 -381.624353712 Force two-norm initial, final = 4.85611 7.26879e-12 Force max component initial, final = 3.56784 3.44282e-12 Final line search alpha, max atom move = 1 3.44282e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65499 | 0.65499 | 0.65499 | 0.0 | 87.33 Neigh | 0.016666 | 0.016666 | 0.016666 | 0.0 | 2.22 Comm | 0.016054 | 0.016054 | 0.016054 | 0.0 | 2.14 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.12 Other | | 0.06129 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14976 ave 14976 max 14976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14976 Ave neighs/atom = 129.103 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719709 -382.04939 -382.04939 -1793.4078 -1987.0096 -766.40746 -2626.8064 -382.04939 0 719800 -384.54944 -384.54944 80.426795 295.93606 -307.94877 253.29309 -384.54944 0 719900 -384.80627 -384.80627 174.69386 56.117583 231.09381 236.87018 -384.80627 0 720000 -384.8089 -384.8089 0.15392149 -0.47212785 0.39013625 0.54375606 -384.8089 0 720100 -384.8089 -384.8089 -5.2218714e-06 -6.7224028e-06 9.7082743e-06 -1.8651486e-05 -384.8089 0 720180 -384.8089 -384.8089 1.3911772e-08 -2.3850702e-08 7.5525377e-09 5.8033481e-08 -384.8089 0 Loop time of 0.447092 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.049390939 -384.808901491 -384.808901491 Force two-norm initial, final = 4.33453 8.12153e-11 Force max component initial, final = 3.31303 7.34444e-11 Final line search alpha, max atom move = 1 7.34444e-11 Iterations, force evaluations = 471 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40482 | 0.40482 | 0.40482 | 0.0 | 90.54 Neigh | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.19 Comm | 0.0085688 | 0.0085688 | 0.0085688 | 0.0 | 1.92 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.12 Other | | 0.03225 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 15356 ave 15356 max 15356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15356 Ave neighs/atom = 132.379 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720180 -385.23157 -385.23157 -1920.4373 -2945.7994 -776.42 -2039.0925 -385.23157 0 720200 -385.34185 -385.34185 -45.95264 -25.402752 91.789198 -204.24436 -385.34185 0 720300 -385.34715 -385.34715 -1.5087721 -9.6074758 -1.765648 6.8468075 -385.34715 0 720400 -385.34718 -385.34718 -0.55256689 1.2875855 -0.098665852 -2.8466204 -385.34718 0 720500 -385.34718 -385.34718 0.19462818 0.26617379 0.14482632 0.17288442 -385.34718 0 720600 -385.34718 -385.34718 -0.00035802832 -0.00057274569 -0.0013925665 0.00089122724 -385.34718 0 720700 -385.34718 -385.34718 -3.5303494e-07 -2.8372508e-07 -1.0475215e-06 2.7214174e-07 -385.34718 0 720706 -385.34718 -385.34718 1.0600199e-08 -1.570757e-08 -1.8269234e-09 4.9335091e-08 -385.34718 0 Loop time of 0.474839 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.23157136 -385.347179822 -385.347179822 Force two-norm initial, final = 4.60338 1.19123e-10 Force max component initial, final = 3.62392 6.06118e-11 Final line search alpha, max atom move = 1 6.06118e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43002 | 0.43002 | 0.43002 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093205 | 0.0093205 | 0.0093205 | 0.0 | 1.96 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.12 Other | | 0.03481 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 15224 ave 15224 max 15224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15224 Ave neighs/atom = 131.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720706 -385.59803 -385.59803 -2020.7763 -2773.9964 -875.69373 -2412.6387 -385.59803 0 720800 -385.6801 -385.6801 -0.1294097 0.47812112 5.6870613 -6.5534115 -385.6801 0 720900 -385.68012 -385.68012 0.0089456031 0.00013320765 -0.0082972331 0.035000835 -385.68012 0 721000 -385.68012 -385.68012 0.00093656839 0.0033065533 -0.00068531529 0.00018846716 -385.68012 0 721100 -385.68012 -385.68012 -4.5900625e-05 -8.2205256e-05 5.7179025e-05 -0.00011267564 -385.68012 0 721165 -385.68012 -385.68012 -5.1953992e-09 3.6115783e-09 -6.8753217e-09 -1.2322454e-08 -385.68012 0 Loop time of 0.428846 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.598029065 -385.680123593 -385.680123593 Force two-norm initial, final = 4.70347 2.36119e-11 Force max component initial, final = 3.39964 1.50871e-11 Final line search alpha, max atom move = 1 1.50871e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38856 | 0.38856 | 0.38856 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082572 | 0.0082572 | 0.0082572 | 0.0 | 1.93 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.12 Other | | 0.03144 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721165 -385.85153 -385.85153 -1564.728 -2039.1292 -539.20353 -2115.8512 -385.85153 0 721200 -385.92817 -385.92817 -50.499325 19.133008 10.131886 -180.76287 -385.92817 0 721300 -385.93158 -385.93158 -0.1666751 0.47502454 0.35028237 -1.3253322 -385.93158 0 721400 -385.93158 -385.93158 -0.056150382 -0.26412815 0.15893207 -0.063255068 -385.93158 0 721500 -385.93158 -385.93158 -0.063283022 -0.0045543659 -0.064118831 -0.12117587 -385.93158 0 721600 -385.93158 -385.93158 -7.3562372e-07 -3.2227858e-06 1.1188998e-05 -1.0173083e-05 -385.93158 0 721700 -385.93158 -385.93158 1.4568355e-08 1.9386504e-08 1.6340754e-08 7.9778069e-09 -385.93158 0 721704 -385.93158 -385.93158 3.3483805e-10 5.342874e-09 -2.7256576e-09 -1.6127023e-09 -385.93158 0 Loop time of 0.498177 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.851528476 -385.931584417 -385.931584417 Force two-norm initial, final = 3.75265 8.13531e-12 Force max component initial, final = 2.58414 6.51409e-12 Final line search alpha, max atom move = 1 6.51409e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45254 | 0.45254 | 0.45254 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093372 | 0.0093372 | 0.0093372 | 0.0 | 1.87 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.11 Other | | 0.03562 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721704 -386.12895 -386.12895 -1482.8652 -1573.6443 -684.22829 -2190.7229 -386.12895 0 721800 -386.25658 -386.25658 -12.072915 -48.729079 -1.4622617 13.972594 -386.25658 0 721900 -386.25748 -386.25748 20.290194 -25.742092 27.734652 58.878023 -386.25748 0 722000 -386.25753 -386.25753 -0.0073296393 0.00057200163 -0.00087176033 -0.021689159 -386.25753 0 722100 -386.25753 -386.25753 -3.3149552e-05 -6.3173038e-05 -2.7660003e-05 -8.6156138e-06 -386.25753 0 722150 -386.25753 -386.25753 2.4236805e-08 -4.5263538e-08 1.3707798e-07 -1.9104029e-08 -386.25753 0 Loop time of 0.417414 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.128945977 -386.257526528 -386.257526528 Force two-norm initial, final = 3.52255 1.8449e-10 Force max component initial, final = 2.66761 1.65997e-10 Final line search alpha, max atom move = 1 1.65997e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37824 | 0.37824 | 0.37824 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080936 | 0.0080936 | 0.0080936 | 0.0 | 1.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.12 Other | | 0.03051 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722150 -386.54821 -386.54821 -1970.799 -1537.127 -959.89123 -3415.3788 -386.54821 0 722200 -386.80062 -386.80062 -304.87035 68.648555 -127.29041 -855.96921 -386.80062 0 722300 -386.81418 -386.81418 124.40187 108.2503 128.79022 136.1651 -386.81418 0 722400 -386.81482 -386.81482 -5.6439307 1.6210226 -14.913255 -3.6395598 -386.81482 0 722500 -386.81492 -386.81492 -0.040106814 -0.7348387 -0.3523909 0.96690915 -386.81492 0 722600 -386.81492 -386.81492 -0.18353786 -0.19412488 -0.38003024 0.023541541 -386.81492 0 722700 -386.81492 -386.81492 -0.19914216 -0.25202487 -0.33113575 -0.01426587 -386.81492 0 722800 -386.81492 -386.81492 -0.1611933 -0.090481678 -0.29521123 -0.097887002 -386.81492 0 722900 -386.81492 -386.81492 -0.018305397 -0.014560067 -0.023401291 -0.016954833 -386.81492 0 723000 -386.81492 -386.81492 -2.3581193e-07 -5.691807e-07 1.9425292e-06 -2.0807843e-06 -386.81492 0 723007 -386.81492 -386.81492 1.6858897e-06 2.4337918e-06 -2.9726743e-07 2.9211448e-06 -386.81492 0 Loop time of 0.8303 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.548214122 -386.814916538 -386.814916538 Force two-norm initial, final = 4.82797 5.24155e-09 Force max component initial, final = 4.13967 3.54456e-09 Final line search alpha, max atom move = 1 3.54456e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7403 | 0.7403 | 0.7403 | 0.0 | 89.16 Neigh | 0.014612 | 0.014612 | 0.014612 | 0.0 | 1.76 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 1.94 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.11 Other | | 0.05822 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723007 -387.2406 -387.2406 -1140.4439 422.78266 -811.01288 -3033.1015 -387.2406 0 723100 -387.76199 -387.76199 214.0965 333.66341 139.47815 169.14794 -387.76199 0 723200 -387.77912 -387.77912 6.2518858 4.3793651 8.3156327 6.0606596 -387.77912 0 723300 -387.77914 -387.77914 -0.21535514 -0.31792109 -0.31399009 -0.014154255 -387.77914 0 723400 -387.77914 -387.77914 -0.00097597987 -0.00051710568 -0.00097755834 -0.0014332756 -387.77914 0 723405 -387.77914 -387.77914 -5.0071897e-05 -7.2234588e-05 -0.0001497961 7.1814997e-05 -387.77914 0 Loop time of 0.374612 on 1 procs for 398 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.240604244 -387.779135459 -387.779135459 Force two-norm initial, final = 4.02087 9.00411e-07 Force max component initial, final = 3.64947 1.79891e-07 Final line search alpha, max atom move = 1 1.79891e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34085 | 0.34085 | 0.34085 | 0.0 | 90.99 Neigh | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.10 Comm | 0.0069008 | 0.0069008 | 0.0069008 | 0.0 | 1.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.11 Other | | 0.02599 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15692 ave 15692 max 15692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15692 Ave neighs/atom = 135.276 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723405 -388.19437 -388.19437 -1300.4068 -348.65106 -947.2296 -2605.3397 -388.19437 0 723500 -388.48314 -388.48314 -36.907641 -37.499905 35.203656 -108.42667 -388.48314 0 723600 -388.48344 -388.48344 -0.37866424 -0.839145 0.11587024 -0.41271795 -388.48344 0 723700 -388.48344 -388.48344 -0.0012779103 0.00059801614 -0.0025597076 -0.0018720395 -388.48344 0 723800 -388.48344 -388.48344 -1.0084832e-08 -7.9799808e-09 3.8850149e-08 -6.1124665e-08 -388.48344 0 723803 -388.48344 -388.48344 5.8786977e-08 2.058151e-07 -4.8755164e-08 1.9300998e-08 -388.48344 0 Loop time of 0.374657 on 1 procs for 398 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.1943719 -388.483435015 -388.483435015 Force two-norm initial, final = 3.65355 2.53983e-10 Force max component initial, final = 3.10736 2.44484e-10 Final line search alpha, max atom move = 1 2.44484e-10 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3366 | 0.3366 | 0.3366 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069466 | 0.0069466 | 0.0069466 | 0.0 | 1.85 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.11 Other | | 0.0306 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723803 -387.61711 -387.61711 1538.9735 1422.1945 1594.6843 1600.0418 -387.61711 0 723900 -387.79246 -387.79246 1.9989271 -0.50817206 4.0202339 2.4847195 -387.79246 0 724000 -387.79251 -387.79251 0.03449317 0.058873887 0.022231419 0.022374205 -387.79251 0 724100 -387.79251 -387.79251 -2.7017386e-06 -3.060504e-06 -2.3399858e-06 -2.7047259e-06 -387.79251 0 724188 -387.79251 -387.79251 6.8938058e-09 1.0917211e-08 9.6881713e-09 7.6034622e-11 -387.79251 0 Loop time of 0.366436 on 1 procs for 385 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.617106903 -387.79250788 -387.79250788 Force two-norm initial, final = 3.4466 1.75191e-11 Force max component initial, final = 1.90341 1.3019e-11 Final line search alpha, max atom move = 1 1.3019e-11 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33176 | 0.33176 | 0.33176 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071263 | 0.0071263 | 0.0071263 | 0.0 | 1.94 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.11 Other | | 0.02707 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724188 -385.62853 -385.62853 5588.7569 6233.7132 4166.6645 6365.893 -385.62853 0 724200 -386.11343 -386.11343 -339.62619 25.590961 -581.93199 -462.53754 -386.11343 0 724300 -386.16633 -386.16633 -11.736952 -9.8068041 -26.42418 1.0201266 -386.16633 0 724400 -386.16641 -386.16641 1.4302304 1.4944103 1.1119917 1.6842892 -386.16641 0 724500 -386.16641 -386.16641 0.0020089796 0.003066567 0.00018678212 0.0027735896 -386.16641 0 724600 -386.16641 -386.16641 -1.6756035e-08 -9.4826474e-09 -1.6323473e-08 -2.4461985e-08 -386.16641 0 724690 -386.16641 -386.16641 -3.0426088e-09 -2.2214286e-09 -1.9470628e-09 -4.959335e-09 -386.16641 0 Loop time of 0.461924 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.628526118 -386.166407188 -386.166407188 Force two-norm initial, final = 11.9473 7.10883e-12 Force max component initial, final = 7.58487 5.90247e-12 Final line search alpha, max atom move = 1 5.90247e-12 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41443 | 0.41443 | 0.41443 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013602 | 0.013602 | 0.013602 | 0.0 | 2.94 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.11 Other | | 0.03328 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15756 ave 15756 max 15756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15756 Ave neighs/atom = 135.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724690 -383.64721 -383.64721 7347.8251 6542.5036 5319.5197 10181.452 -383.64721 0 724700 -384.34582 -384.34582 603.54933 668.28179 669.1795 473.18668 -384.34582 0 724800 -384.59111 -384.59111 -16.651462 -140.96281 86.894308 4.1141189 -384.59111 0 724900 -384.59172 -384.59172 7.3664419 12.711688 4.2758113 5.1118266 -384.59172 0 725000 -384.59174 -384.59174 0.0079412753 0.033669368 0.024042341 -0.033887882 -384.59174 0 725100 -384.59174 -384.59174 -2.623491e-05 1.6835468e-05 -0.00011051609 1.4975887e-05 -384.59174 0 725200 -384.59174 -384.59174 -3.3099953e-09 -3.7389471e-10 -1.6212702e-09 -7.9348208e-09 -384.59174 0 725289 -384.59174 -384.59174 6.9107181e-09 -2.2825739e-09 8.2408319e-09 1.4773896e-08 -384.59174 0 Loop time of 0.55487 on 1 procs for 599 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.647214397 -384.591740795 -384.591740795 Force two-norm initial, final = 16.1248 2.06657e-11 Force max component initial, final = 12.2092 1.76307e-11 Final line search alpha, max atom move = 1 1.76307e-11 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50149 | 0.50149 | 0.50149 | 0.0 | 90.38 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.08 Comm | 0.010804 | 0.010804 | 0.010804 | 0.0 | 1.95 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.12 Other | | 0.04138 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725289 -382.91809 -382.91809 5310.0408 3111.0989 3569.4701 9249.5534 -382.91809 0 725300 -383.3218 -383.3218 -50.65829 21.210199 130.11867 -303.30374 -383.3218 0 725400 -383.58669 -383.58669 -143.43028 137.94667 -167.45824 -400.77927 -383.58669 0 725500 -383.6359 -383.6359 19.607319 48.528994 -104.47358 114.76655 -383.6359 0 725600 -383.63972 -383.63972 7.2092727 9.6744806 -4.842869 16.796206 -383.63972 0 725700 -383.63973 -383.63973 0.29492106 0.52684632 0.14727279 0.21064407 -383.63973 0 725800 -383.63973 -383.63973 0.0061469104 0.0032009929 -0.0098148498 0.025054588 -383.63973 0 725900 -383.63973 -383.63973 0.00024427607 0.00054685684 0.00074683996 -0.00056086858 -383.63973 0 726000 -383.63973 -383.63973 1.9760334e-05 1.8947569e-05 1.2247509e-05 2.8085925e-05 -383.63973 0 726100 -383.63973 -383.63973 1.4513853e-08 2.3985003e-08 1.8399664e-08 1.1568918e-09 -383.63973 0 726110 -383.63973 -383.63973 8.1715017e-09 -3.4781998e-10 1.5882581e-08 8.9797437e-09 -383.63973 0 Loop time of 0.773474 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.918089748 -383.639732117 -383.639732117 Force two-norm initial, final = 12.8443 2.67276e-11 Force max component initial, final = 11.2236 1.95875e-11 Final line search alpha, max atom move = 1 1.95875e-11 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67749 | 0.67749 | 0.67749 | 0.0 | 87.59 Neigh | 0.020562 | 0.020562 | 0.020562 | 0.0 | 2.66 Comm | 0.01606 | 0.01606 | 0.01606 | 0.0 | 2.08 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.12 Other | | 0.05826 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726110 -382.84846 -382.84846 3974.3365 2903.0857 1768.2753 7251.6484 -382.84846 0 726200 -383.12103 -383.12103 97.745954 68.021817 190.41504 34.801009 -383.12103 0 726300 -383.12367 -383.12367 0.28460077 0.15584323 8.2294299 -7.5314708 -383.12367 0 726400 -383.12373 -383.12373 0.89062841 8.122989 -1.7198294 -3.7312743 -383.12373 0 726500 -383.12374 -383.12374 0.14542738 0.11346036 0.26496098 0.057860803 -383.12374 0 726600 -383.12374 -383.12374 -0.00011659892 -0.0002599842 -0.00034401823 0.00025420567 -383.12374 0 726700 -383.12374 -383.12374 -1.3428915e-08 3.3920176e-07 7.6229175e-07 -1.1417803e-06 -383.12374 0 726800 -383.12374 -383.12374 -6.4099698e-08 -7.8575707e-08 -5.247868e-08 -6.1244707e-08 -383.12374 0 726835 -383.12374 -383.12374 2.4384025e-09 1.8877118e-09 2.1584255e-09 3.2690701e-09 -383.12374 0 Loop time of 0.685951 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.848459918 -383.123735783 -383.123735783 Force two-norm initial, final = 10.0297 6.09159e-12 Force max component initial, final = 8.93412 4.0246e-12 Final line search alpha, max atom move = 1 4.0246e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60293 | 0.60293 | 0.60293 | 0.0 | 87.90 Neigh | 0.012179 | 0.012179 | 0.012179 | 0.0 | 1.78 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 2.77 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.11 Other | | 0.05094 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15156 Ave neighs/atom = 130.655 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726835 -382.61852 -382.61852 3161.7283 2079.0099 1671.2849 5734.8899 -382.61852 0 726900 -382.79922 -382.79922 130.40198 176.87096 -114.54858 328.88357 -382.79922 0 727000 -382.81305 -382.81305 -191.29326 -139.15551 -201.20126 -233.52299 -382.81305 0 727100 -382.8137 -382.8137 -5.3701571 -5.7399247 -8.4877636 -1.8827829 -382.8137 0 727200 -382.81371 -382.81371 1.1050194 1.3705098 1.3736656 0.57088289 -382.81371 0 727300 -382.81371 -382.81371 0.00080374091 0.00030467791 0.00051311351 0.0015934313 -382.81371 0 727400 -382.81371 -382.81371 0.00011666298 0.00016388361 0.00015026191 3.5843413e-05 -382.81371 0 727500 -382.81371 -382.81371 6.6206834e-07 -4.9797691e-07 -1.7465179e-06 4.2306998e-06 -382.81371 0 727600 -382.81371 -382.81371 -1.3452597e-09 -9.2723103e-09 -2.5847338e-09 7.8212652e-09 -382.81371 0 727609 -382.81371 -382.81371 -1.9432563e-08 -4.3080636e-08 1.9187421e-08 -3.4404472e-08 -382.81371 0 Loop time of 0.722008 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.618515228 -382.813708424 -382.813708424 Force two-norm initial, final = 7.94833 7.30833e-11 Force max component initial, final = 7.11827 5.38625e-11 Final line search alpha, max atom move = 1 5.38625e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63396 | 0.63396 | 0.63396 | 0.0 | 87.80 Neigh | 0.019 | 0.019 | 0.019 | 0.0 | 2.63 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 2.09 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.12 Other | | 0.05292 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2244 ave 2244 max 2244 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727609 -382.39473 -382.39473 2777.6543 2814.3149 1272.9086 4245.7392 -382.39473 0 727700 -382.53484 -382.53484 -46.916375 -146.01195 24.467669 -19.204847 -382.53484 0 727800 -382.54152 -382.54152 1.8300071 2.4123474 3.2758387 -0.19816477 -382.54152 0 727900 -382.54152 -382.54152 0.10819713 0.40546621 -1.027969 0.94709414 -382.54152 0 728000 -382.54152 -382.54152 0.027097209 0.028176588 0.036460521 0.016654518 -382.54152 0 728100 -382.54152 -382.54152 2.0120736e-05 0.00015934052 -0.0002579425 0.00015896419 -382.54152 0 728200 -382.54152 -382.54152 1.6398562e-06 2.4292066e-06 3.5038553e-06 -1.0134934e-06 -382.54152 0 728277 -382.54152 -382.54152 5.0221117e-09 1.6118873e-08 6.6099667e-09 -7.6625051e-09 -382.54152 0 Loop time of 0.60842 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.394729472 -382.541518205 -382.541518205 Force two-norm initial, final = 6.61858 3.59602e-11 Force max component initial, final = 5.30756 2.02469e-11 Final line search alpha, max atom move = 1 2.02469e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5485 | 0.5485 | 0.5485 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 2.03 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.12 Other | | 0.04673 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2245 ave 2245 max 2245 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: 14980 ave 14980 max 14980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14980 Ave neighs/atom = 129.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728277 -381.96412 -381.96412 1991.8801 2318.6327 695.23806 2961.7695 -381.96412 0 728300 -382.04515 -382.04515 128.7903 800.02928 -669.67174 256.01337 -382.04515 0 728400 -382.07506 -382.07506 12.527757 -65.016569 46.614622 55.985218 -382.07506 0 728500 -382.07519 -382.07519 0.87258647 -9.2044266 8.4637636 3.3584225 -382.07519 0 728600 -382.07519 -382.07519 0.0098337388 0.064243829 -0.042449985 0.0077073726 -382.07519 0 728700 -382.07519 -382.07519 2.192394e-08 -1.5786707e-08 3.7952229e-08 4.3606296e-08 -382.07519 0 728787 -382.07519 -382.07519 -8.4550121e-09 -2.9116724e-08 1.2860317e-08 -9.1086295e-09 -382.07519 0 Loop time of 0.473885 on 1 procs for 510 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.964118783 -382.075187568 -382.075187568 Force two-norm initial, final = 4.88068 4.27852e-11 Force max component initial, final = 3.72495 3.677e-11 Final line search alpha, max atom move = 1 3.677e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42772 | 0.42772 | 0.42772 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095184 | 0.0095184 | 0.0095184 | 0.0 | 2.01 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.12 Other | | 0.03597 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728787 -381.26377 -381.26377 2165.5199 2942.1028 756.34127 2798.1155 -381.26377 0 728800 -381.39617 -381.39617 237.14379 -80.076318 452.32501 339.18267 -381.39617 0 728900 -381.45395 -381.45395 95.738149 -143.44143 237.70902 192.94686 -381.45395 0 729000 -381.45588 -381.45588 -25.872613 -7.2935999 -48.710156 -21.614082 -381.45588 0 729100 -381.45592 -381.45592 2.6145373 5.7886399 0.35197302 1.702999 -381.45592 0 729200 -381.45592 -381.45592 0.0064903827 -0.016661023 0.025019395 0.011112776 -381.45592 0 729300 -381.45592 -381.45592 2.0338437e-05 5.1244222e-06 2.8659211e-05 2.7231677e-05 -381.45592 0 729400 -381.45592 -381.45592 1.0167083e-08 7.3903792e-09 4.032689e-08 -1.7216019e-08 -381.45592 0 729404 -381.45592 -381.45592 4.751364e-09 7.0510289e-09 2.0908607e-09 5.1122025e-09 -381.45592 0 Loop time of 0.567774 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.263769258 -381.455917941 -381.455917941 Force two-norm initial, final = 5.40195 1.42921e-11 Force max component initial, final = 3.71793 8.94893e-12 Final line search alpha, max atom move = 1 8.94893e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49808 | 0.49808 | 0.49808 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 3.77 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.12 Other | | 0.04745 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729404 -380.52624 -380.52624 2523.6116 3195.9623 753.84258 3621.0299 -380.52624 0 729500 -380.764 -380.764 -518.52105 -577.57044 -446.91048 -531.08224 -380.764 0 729600 -380.76609 -380.76609 30.022885 47.760042 16.293032 26.015582 -380.76609 0 729700 -380.7661 -380.7661 -0.33861978 -0.11361664 -0.65144485 -0.25079784 -380.7661 0 729800 -380.7661 -380.7661 -2.989135e-07 -5.2932087e-06 5.6038551e-07 3.8360827e-06 -380.7661 0 729900 -380.7661 -380.7661 -7.5042097e-09 -1.9094924e-08 1.6655097e-08 -2.0072802e-08 -380.7661 0 729960 -380.7661 -380.7661 4.5886845e-10 3.2056563e-11 -1.8129139e-10 1.5258402e-09 -380.7661 0 Loop time of 0.512245 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.526243752 -380.766102829 -380.766102829 Force two-norm initial, final = 6.52061 2.58156e-12 Force max component initial, final = 4.59767 1.93968e-12 Final line search alpha, max atom move = 1 1.93968e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46244 | 0.46244 | 0.46244 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010123 | 0.010123 | 0.010123 | 0.0 | 1.98 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.12 Other | | 0.03898 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729960 -379.91881 -379.91881 2478.7918 2749.5776 771.60669 3915.1912 -379.91881 0 730000 -380.15956 -380.15956 -221.24049 -197.79836 26.486772 -492.40988 -380.15956 0 730100 -380.17848 -380.17848 -13.851842 -3.7092857 -22.816699 -15.029542 -380.17848 0 730200 -380.17877 -380.17877 -0.72679168 -0.70819821 -0.75874164 -0.71343521 -380.17877 0 730300 -380.17877 -380.17877 -0.00042431183 0.0079092292 -0.0047201764 -0.0044619883 -380.17877 0 730400 -380.17877 -380.17877 6.6667117e-07 -1.0419868e-05 7.1798572e-06 5.2400245e-06 -380.17877 0 730500 -380.17877 -380.17877 3.9184843e-08 3.8689484e-08 2.0319588e-08 5.8545457e-08 -380.17877 0 730521 -380.17877 -380.17877 2.661781e-08 6.8706997e-08 1.292536e-09 9.8538974e-09 -380.17877 0 Loop time of 0.495664 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.918809213 -380.178771806 -380.178771806 Force two-norm initial, final = 6.60444 9.04062e-11 Force max component initial, final = 4.99671 8.81351e-11 Final line search alpha, max atom move = 1 8.81351e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44764 | 0.44764 | 0.44764 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099661 | 0.0099661 | 0.0099661 | 0.0 | 2.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.12 Other | | 0.03737 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730521 -379.62274 -379.62274 1719.3603 1779.7089 259.38395 3118.9882 -379.62274 0 730600 -379.82968 -379.82968 -232.09022 -103.00854 -237.80654 -355.45558 -379.82968 0 730700 -379.83187 -379.83187 -2.1567846 8.6808065 -6.9924982 -8.158662 -379.83187 0 730800 -379.8319 -379.8319 -0.010533401 0.61011111 0.79087528 -1.4325866 -379.8319 0 730885 -379.8319 -379.8319 0.00042595298 4.2593655e-05 -0.0041851016 0.0054203669 -379.8319 0 Loop time of 0.331299 on 1 procs for 364 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.62274305 -379.831895916 -379.831895916 Force two-norm initial, final = 5.13059 3.0224e-05 Force max component initial, final = 4.00426 8.69831e-06 Final line search alpha, max atom move = 1 8.69831e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30036 | 0.30036 | 0.30036 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067346 | 0.0067346 | 0.0067346 | 0.0 | 2.03 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.11 Other | | 0.02377 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730885 -379.47695 -379.47695 435.12757 44.026099 -237.86001 1499.2166 -379.47695 0 730900 -379.62271 -379.62271 -57.389172 -246.60675 -268.50496 342.94419 -379.62271 0 731000 -379.64667 -379.64667 -68.631344 -198.23094 -9.3286757 1.6655798 -379.64667 0 731100 -379.64777 -379.64777 1.6259085 -9.0497358 0.37410706 13.553354 -379.64777 0 731200 -379.64782 -379.64782 -0.70503867 -1.8400752 -0.25941167 -0.015629161 -379.64782 0 731300 -379.64782 -379.64782 -0.0020287422 -0.034801061 0.011120537 0.017594297 -379.64782 0 731320 -379.64782 -379.64782 -0.022160519 -0.06214707 -0.015093524 0.010759035 -379.64782 0 Loop time of 0.390613 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.476952977 -379.647816249 -379.647816249 Force two-norm initial, final = 2.78374 8.47321e-05 Force max component initial, final = 1.93136 8.0241e-05 Final line search alpha, max atom move = 1 8.0241e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35187 | 0.35187 | 0.35187 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00807 | 0.00807 | 0.00807 | 0.0 | 2.07 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.12 Other | | 0.03012 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731320 -379.51511 -379.51511 -205.65165 -593.84285 -451.67618 428.56409 -379.51511 0 731400 -379.69307 -379.69307 22.102953 -42.277759 81.1127 27.473917 -379.69307 0 731500 -379.69621 -379.69621 -1.3186363 -2.3746307 -4.6443026 3.0630244 -379.69621 0 731600 -379.69623 -379.69623 1.0036276 0.21740158 -0.45109587 3.2445771 -379.69623 0 731655 -379.69623 -379.69623 -0.0028942508 0.0021274815 -0.0057369788 -0.0050732551 -379.69623 0 Loop time of 0.300016 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.515113999 -379.696225527 -379.696225527 Force two-norm initial, final = 2.17853 1.37462e-05 Force max component initial, final = 0.766345 7.40585e-06 Final line search alpha, max atom move = 1 7.40585e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27121 | 0.27121 | 0.27121 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058267 | 0.0058267 | 0.0058267 | 0.0 | 1.94 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.12 Other | | 0.02257 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731655 -379.74282 -379.74282 -1118.2392 -1650.862 -822.42896 -881.42657 -379.74282 0 731700 -379.89841 -379.89841 -135.7701 -65.479166 -255.95525 -85.875898 -379.89841 0 731800 -379.89916 -379.89916 -0.79628127 -7.5615004 2.4921182 2.6805384 -379.89916 0 731900 -379.89916 -379.89916 -0.19133066 -0.033610876 -0.54353007 0.0031489666 -379.89916 0 732000 -379.89916 -379.89916 -0.36486549 0.27954718 -0.53363991 -0.84050373 -379.89916 0 732100 -379.89916 -379.89916 -0.0016105683 -0.012864546 0.019065694 -0.011032853 -379.89916 0 732200 -379.89916 -379.89916 -1.0100891e-05 -1.6414214e-05 2.0915635e-06 -1.5980024e-05 -379.89916 0 732300 -379.89916 -379.89916 -6.7735601e-09 -5.3017146e-09 -2.2518717e-08 7.499751e-09 -379.89916 0 732342 -379.89916 -379.89916 -2.3251212e-08 -5.1708762e-08 2.5231984e-09 -2.0568074e-08 -379.89916 0 Loop time of 0.607579 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.742816393 -379.899160246 -379.899160246 Force two-norm initial, final = 3.09142 7.19718e-11 Force max component initial, final = 2.131 6.66728e-11 Final line search alpha, max atom move = 1 6.66728e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54806 | 0.54806 | 0.54806 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012397 | 0.012397 | 0.012397 | 0.0 | 2.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.12 Other | | 0.04625 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732342 -379.81755 -379.81755 -49.839887 466.7977 -166.82239 -449.49498 -379.81755 0 732400 -379.84967 -379.84967 39.319632 71.629924 2.3758805 43.953091 -379.84967 0 732500 -379.84975 -379.84975 -0.047826618 0.23546548 0.35224713 -0.73119246 -379.84975 0 732600 -379.84975 -379.84975 0.0038977415 -4.8389858e-06 -0.0252218 0.036919864 -379.84975 0 732700 -379.84975 -379.84975 0.00019668046 0.00045195316 8.8821516e-05 4.92667e-05 -379.84975 0 732800 -379.84975 -379.84975 -1.9948123e-09 4.9766052e-09 -2.0501112e-08 9.5400703e-09 -379.84975 0 Loop time of 0.408804 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.817546453 -379.849747027 -379.849747027 Force two-norm initial, final = 1.20434 3.10192e-11 Force max component initial, final = 0.601259 2.64046e-11 Final line search alpha, max atom move = 1 2.64046e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35994 | 0.35994 | 0.35994 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081472 | 0.0081472 | 0.0081472 | 0.0 | 1.99 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.11 Other | | 0.04019 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732800 -380.0606 -380.0606 -1284.5285 -1858.3284 -579.79953 -1415.4576 -380.0606 0 732900 -380.22654 -380.22654 27.725441 -62.725259 73.217227 72.684355 -380.22654 0 733000 -380.22728 -380.22728 1.7543798 0.346745 2.4370675 2.4793268 -380.22728 0 733100 -380.22728 -380.22728 0.11354486 0.10437197 0.068877894 0.16738471 -380.22728 0 733200 -380.22728 -380.22728 -0.0030182992 -0.0072231801 0.010757294 -0.012589012 -380.22728 0 733259 -380.22728 -380.22728 2.6466576e-05 -0.00010194291 5.7032096e-05 0.00012431054 -380.22728 0 Loop time of 0.415035 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.060603504 -380.227280968 -380.227280968 Force two-norm initial, final = 3.42103 2.26624e-07 Force max component initial, final = 2.39305 1.59986e-07 Final line search alpha, max atom move = 1 1.59986e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37505 | 0.37505 | 0.37505 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083363 | 0.0083363 | 0.0083363 | 0.0 | 2.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.11 Other | | 0.0311 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733259 -380.48806 -380.48806 -1619.6076 -2326.6513 -787.26707 -1744.9045 -380.48806 0 733300 -380.67902 -380.67902 -90.419912 -233.32909 150.27366 -188.20431 -380.67902 0 733400 -380.69788 -380.69788 -18.061223 -40.181185 -15.119881 1.117396 -380.69788 0 733500 -380.69798 -380.69798 0.25158186 -0.55595817 -0.96067191 2.2713756 -380.69798 0 733600 -380.69798 -380.69798 -0.012504922 0.3661366 0.25048466 -0.65413603 -380.69798 0 733700 -380.69798 -380.69798 -0.30965475 -0.26485984 -0.33608667 -0.32801772 -380.69798 0 733800 -380.69798 -380.69798 0.00011794998 -0.00079617468 -0.0025912289 0.0037412536 -380.69798 0 733844 -380.69798 -380.69798 -0.00039948581 -0.00094645057 0.00062907465 -0.00088108151 -380.69798 0 Loop time of 0.522051 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.488057804 -380.697981922 -380.697981922 Force two-norm initial, final = 4.07122 2.01083e-06 Force max component initial, final = 2.9849 1.20899e-06 Final line search alpha, max atom move = 1 1.20899e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4709 | 0.4709 | 0.4709 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01062 | 0.01062 | 0.01062 | 0.0 | 2.03 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.12 Other | | 0.03978 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733844 -381.04516 -381.04516 -1507.7902 -2016.3787 -689.09277 -1817.8991 -381.04516 0 733900 -381.2666 -381.2666 -178.28189 -392.96252 -525.44726 383.56411 -381.2666 0 734000 -381.30298 -381.30298 -32.537973 -43.730525 -27.679507 -26.203887 -381.30298 0 734100 -381.30324 -381.30324 1.6205666 6.6192985 -7.9667326 6.209134 -381.30324 0 734200 -381.30325 -381.30325 -0.0041105126 0.0018523487 0.17865161 -0.19283549 -381.30325 0 734300 -381.30325 -381.30325 -1.9326311e-07 -5.8168017e-06 6.1921004e-06 -9.5508802e-07 -381.30325 0 734368 -381.30325 -381.30325 7.9524559e-09 1.543144e-08 3.9276486e-09 4.4982793e-09 -381.30325 0 Loop time of 0.508739 on 1 procs for 524 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.045162967 -381.303247951 -381.303247951 Force two-norm initial, final = 3.70561 3.43367e-11 Force max component initial, final = 2.57395 1.95394e-11 Final line search alpha, max atom move = 1 1.95394e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42622 | 0.42622 | 0.42622 | 0.0 | 83.78 Neigh | 0.026691 | 0.026691 | 0.026691 | 0.0 | 5.25 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 2.35 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.04313 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734368 -381.67452 -381.67452 -1874.9671 -2728.6215 -1060.5468 -1835.7329 -381.67452 0 734400 -381.86447 -381.86447 324.04216 -438.87568 877.48923 533.51294 -381.86447 0 734500 -384.43129 -384.43129 31.48429 1299.9518 -996.46864 -209.03028 -384.43129 0 734600 -384.65243 -384.65243 -66.221295 -9.5504971 -87.822086 -101.2913 -384.65243 0 734700 -384.6534 -384.6534 -5.0483011 -3.7391875 -10.153468 -1.252248 -384.6534 0 734800 -384.6534 -384.6534 -0.0022061835 -0.0054434731 -0.008731284 0.0075562065 -384.6534 0 734900 -384.6534 -384.6534 -8.3863941e-07 -5.4823118e-07 3.6137552e-07 -2.3290626e-06 -384.6534 0 735000 -384.6534 -384.6534 9.3028285e-09 3.8379563e-09 2.9150619e-08 -5.0800896e-09 -384.6534 0 735028 -384.6534 -384.6534 -2.720178e-09 -1.0939232e-09 -4.0616873e-09 -3.0049234e-09 -384.6534 0 Loop time of 0.627533 on 1 procs for 660 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.674519751 -384.65340491 -384.65340491 Force two-norm initial, final = 4.45636 6.99449e-12 Force max component initial, final = 3.45744 5.00243e-12 Final line search alpha, max atom move = 1 5.00243e-12 Iterations, force evaluations = 660 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56139 | 0.56139 | 0.56139 | 0.0 | 89.46 Neigh | 0.0065031 | 0.0065031 | 0.0065031 | 0.0 | 1.04 Comm | 0.012513 | 0.012513 | 0.012513 | 0.0 | 1.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.12 Other | | 0.04626 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2225 ave 2225 max 2225 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 16 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735028 -384.86531 -384.86531 -1816.4995 -2451.1927 -1293.9221 -1704.3837 -384.86531 0 735100 -384.97911 -384.97911 -18.455477 25.714547 -23.543323 -57.537654 -384.97911 0 735200 -384.98025 -384.98025 7.7285463 12.71725 9.0440238 1.4243655 -384.98025 0 735300 -384.98028 -384.98028 0.45882643 0.54925071 -0.052387546 0.87961611 -384.98028 0 735400 -384.98028 -384.98028 -0.00078836902 -0.015858175 0.015057988 -0.0015649195 -384.98028 0 735500 -384.98028 -384.98028 7.6816393e-08 -1.2810071e-06 -3.5872527e-06 5.098709e-06 -384.98028 0 735600 -384.98028 -384.98028 7.183149e-09 9.2906186e-09 -1.5664243e-08 2.7923072e-08 -384.98028 0 735613 -384.98028 -384.98028 -4.3704419e-09 -5.0332812e-09 -3.9447247e-09 -4.1333198e-09 -384.98028 0 Loop time of 0.543801 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.865309447 -384.980277468 -384.980277468 Force two-norm initial, final = 4.11707 9.72109e-12 Force max component initial, final = 3.02736 6.20998e-12 Final line search alpha, max atom move = 1 6.20998e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4923 | 0.4923 | 0.4923 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011199 | 0.011199 | 0.011199 | 0.0 | 2.06 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.11 Other | | 0.03955 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15156 Ave neighs/atom = 130.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735613 -385.08755 -385.08755 -1287.6073 -1704.4932 -862.16993 -1296.1589 -385.08755 0 735700 -385.13398 -385.13398 -5.5263289 4.3821967 -5.5885653 -15.372618 -385.13398 0 735800 -385.13453 -385.13453 -10.22774 -24.849191 -4.0841955 -1.7498334 -385.13453 0 735900 -385.13453 -385.13453 -1.3623137 -1.2215767 -2.3006009 -0.56476352 -385.13453 0 736000 -385.13453 -385.13453 -0.065840445 -0.093092327 -0.05054016 -0.053888847 -385.13453 0 736069 -385.13453 -385.13453 0.0029695985 0.0035540202 0.0015606173 0.0037941581 -385.13453 0 Loop time of 0.40348 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.087550151 -385.134530508 -385.134530508 Force two-norm initial, final = 2.92229 9.99038e-06 Force max component initial, final = 2.09962 4.6667e-06 Final line search alpha, max atom move = 1 4.6667e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36426 | 0.36426 | 0.36426 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086422 | 0.0086422 | 0.0086422 | 0.0 | 2.14 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.14 Other | | 0.02991 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15148 Ave neighs/atom = 130.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736069 -385.18037 -385.18037 -1064.9185 -1127.5212 -665.02534 -1402.209 -385.18037 0 736100 -385.22307 -385.22307 -123.25824 -369.57922 -47.881105 47.685611 -385.22307 0 736200 -385.22413 -385.22413 11.914431 19.900338 4.6225956 11.220358 -385.22413 0 736300 -385.2242 -385.2242 -0.14546012 0.13532146 -0.22608037 -0.34562145 -385.2242 0 736400 -385.2242 -385.2242 -0.0011366394 3.6872164e-05 -0.0030986259 -0.00034816431 -385.2242 0 736464 -385.2242 -385.2242 5.2341166e-06 6.3604018e-06 2.018718e-06 7.3232298e-06 -385.2242 0 Loop time of 0.365188 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.180374319 -385.224204632 -385.224204632 Force two-norm initial, final = 2.44899 2.7199e-08 Force max component initial, final = 1.72461 9.00122e-09 Final line search alpha, max atom move = 1 9.00122e-09 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33084 | 0.33084 | 0.33084 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070813 | 0.0070813 | 0.0070813 | 0.0 | 1.94 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.12 Other | | 0.02674 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736464 -385.26144 -385.26144 -858.66044 -592.78082 -529.29712 -1453.9034 -385.26144 0 736500 -385.32836 -385.32836 96.460372 170.23044 45.826537 73.324144 -385.32836 0 736600 -385.33314 -385.33314 -7.5671514 -45.442124 36.644478 -13.903808 -385.33314 0 736700 -385.33317 -385.33317 -0.35416697 -0.048574486 -0.82601382 -0.18791261 -385.33317 0 736800 -385.33317 -385.33317 -0.021287488 -0.08869385 0.047185727 -0.022354342 -385.33317 0 736900 -385.33317 -385.33317 0.0017053415 0.0011489119 0.0024240089 0.0015431036 -385.33317 0 737000 -385.33317 -385.33317 3.8539877e-07 3.1990739e-07 6.1736809e-07 2.1892085e-07 -385.33317 0 737100 -385.33317 -385.33317 -8.1867148e-09 -2.9536116e-08 -1.4250361e-08 1.9226332e-08 -385.33317 0 737200 -385.33317 -385.33317 2.7948113e-09 -1.4594363e-09 6.9721575e-09 2.8717128e-09 -385.33317 0 737209 -385.33317 -385.33317 -3.6922027e-10 4.927955e-10 -9.6881384e-10 -6.3164245e-10 -385.33317 0 Loop time of 0.67406 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.261435998 -385.333169383 -385.333169383 Force two-norm initial, final = 2.14576 3.1756e-12 Force max component initial, final = 1.78493 1.1846e-12 Final line search alpha, max atom move = 1 1.1846e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60816 | 0.60816 | 0.60816 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012916 | 0.012916 | 0.012916 | 0.0 | 1.92 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.12 Other | | 0.05204 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15148 Ave neighs/atom = 130.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737209 -385.45501 -385.45501 -502.91206 526.76528 -248.61212 -1786.8894 -385.45501 0 737300 -385.61886 -385.61886 -66.579538 -40.879762 -67.58545 -91.273401 -385.61886 0 737400 -385.62154 -385.62154 1.529156 5.1879673 -2.9828995 2.3824003 -385.62154 0 737500 -385.62155 -385.62155 1.261731 0.65306874 3.6686835 -0.53655927 -385.62155 0 737600 -385.62156 -385.62156 0.0026682288 0.039856882 -0.060728868 0.028876672 -385.62156 0 737700 -385.62156 -385.62156 -0.0011850027 0.016145781 -0.02542734 0.0057265511 -385.62156 0 737800 -385.62156 -385.62156 -0.00056446087 -0.00064050475 -0.00061074256 -0.0004421353 -385.62156 0 737900 -385.62156 -385.62156 -6.5947924e-05 -0.00040690391 -0.0002837377 0.00049279785 -385.62156 0 738000 -385.62156 -385.62156 -5.147896e-08 -5.1667164e-08 -4.5242022e-08 -5.7527693e-08 -385.62156 0 738059 -385.62156 -385.62156 -2.0471747e-10 -2.7306581e-10 -1.3477326e-10 -2.0631334e-10 -385.62156 0 Loop time of 0.812836 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.455013055 -385.62155548 -385.62155548 Force two-norm initial, final = 2.41792 1.8985e-12 Force max component initial, final = 2.18535 6.00458e-13 Final line search alpha, max atom move = 1 6.00458e-13 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72521 | 0.72521 | 0.72521 | 0.0 | 89.22 Neigh | 0.013801 | 0.013801 | 0.013801 | 0.0 | 1.70 Comm | 0.015825 | 0.015825 | 0.015825 | 0.0 | 1.95 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.12 Other | | 0.05691 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738059 -385.88444 -385.88444 -430.23123 1610.9513 -276.51374 -2625.1313 -385.88444 0 738100 -386.11811 -386.11811 -29.707291 -22.188672 -20.839024 -46.094177 -386.11811 0 738200 -386.12411 -386.12411 22.793624 28.556856 8.3266709 31.497345 -386.12411 0 738300 -386.12415 -386.12415 -0.55780298 -0.38184594 0.18048199 -1.472045 -386.12415 0 738400 -386.12415 -386.12415 -0.15614021 -0.27478289 0.29499844 -0.48863619 -386.12415 0 738500 -386.12415 -386.12415 -0.00051066605 0.00034238552 0.00013309186 -0.0020074755 -386.12415 0 738600 -386.12415 -386.12415 -2.7436448e-06 -5.3358007e-06 3.0277441e-06 -5.9228777e-06 -386.12415 0 738627 -386.12415 -386.12415 -1.7964995e-06 5.7097348e-06 -1.7276746e-05 6.1775123e-06 -386.12415 0 Loop time of 0.532545 on 1 procs for 568 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.884439693 -386.12415389 -386.12415389 Force two-norm initial, final = 3.89741 2.34765e-08 Force max component initial, final = 3.18835 2.08593e-08 Final line search alpha, max atom move = 1 2.08593e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47798 | 0.47798 | 0.47798 | 0.0 | 89.75 Neigh | 0.0047801 | 0.0047801 | 0.0047801 | 0.0 | 0.90 Comm | 0.010197 | 0.010197 | 0.010197 | 0.0 | 1.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.11 Other | | 0.03886 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738627 -386.10983 -386.10983 -127.32326 3018.864 1.5641924 -3402.398 -386.10983 0 738700 -387.02269 -387.02269 -689.22384 -882.36607 -548.98817 -636.31729 -387.02269 0 738800 -387.05622 -387.05622 -22.282248 -139.90788 1.3911841 71.669956 -387.05622 0 738900 -387.05652 -387.05652 -0.7331264 -1.8325311 -0.59979747 0.23294939 -387.05652 0 739000 -387.05652 -387.05652 -0.00027609551 -0.0051346995 -0.014098458 0.018404871 -387.05652 0 739080 -387.05652 -387.05652 -0.00039227369 -0.00085402946 0.004422034 -0.0047448256 -387.05652 0 Loop time of 0.441294 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.109834404 -387.056519751 -387.056519751 Force two-norm initial, final = 5.63997 1.03508e-05 Force max component initial, final = 4.10787 5.77818e-06 Final line search alpha, max atom move = 1 5.77818e-06 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40128 | 0.40128 | 0.40128 | 0.0 | 90.93 Neigh | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.09 Comm | 0.008178 | 0.008178 | 0.008178 | 0.0 | 1.85 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.11 Other | | 0.03084 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 15820 ave 15820 max 15820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15820 Ave neighs/atom = 136.379 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739080 -386.49056 -386.49056 1247.6451 2379.2446 174.85174 1188.8391 -386.49056 0 739100 -386.80008 -386.80008 120.90967 56.668577 92.71613 213.3443 -386.80008 0 739200 -386.80234 -386.80234 -4.1059269 9.8474773 -6.1526607 -16.012597 -386.80234 0 739300 -386.80235 -386.80235 -0.010602136 0.01493703 -0.037540961 -0.0092024756 -386.80235 0 739317 -386.80235 -386.80235 0.00065916531 0.0034917946 -0.00043900564 -0.001075293 -386.80235 0 Loop time of 0.219986 on 1 procs for 237 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.490558112 -386.802348945 -386.802348945 Force two-norm initial, final = 3.60834 5.03077e-06 Force max component initial, final = 2.84295 4.17581e-06 Final line search alpha, max atom move = 1 4.17581e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19973 | 0.19973 | 0.19973 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041177 | 0.0041177 | 0.0041177 | 0.0 | 1.87 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.11 Other | | 0.01584 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739317 -384.53468 -384.53468 5025.797 6713.8928 1394.6826 6968.8157 -384.53468 0 739400 -385.19816 -385.19816 5.9321566 17.106423 -33.097049 33.787096 -385.19816 0 739500 -385.19941 -385.19941 -2.6917988 1.5641488 -5.2509704 -4.3885748 -385.19941 0 739600 -385.19942 -385.19942 -0.077272293 0.062611343 -0.1608842 -0.13354402 -385.19942 0 739700 -385.19942 -385.19942 0.00043893172 0.00046690772 0.00050536937 0.00034451808 -385.19942 0 739800 -385.19942 -385.19942 2.3276121e-09 4.3939701e-09 -2.7995323e-09 5.3883985e-09 -385.19942 0 739900 -385.19942 -385.19942 -5.6541612e-09 -7.3853016e-09 -8.7809379e-09 -7.9624413e-10 -385.19942 0 739923 -385.19942 -385.19942 -1.8018738e-09 -3.7069003e-09 -3.6330369e-09 1.9343158e-09 -385.19942 0 Loop time of 0.577339 on 1 procs for 606 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.534682594 -385.199415984 -385.199415984 Force two-norm initial, final = 11.9714 7.31624e-12 Force max component initial, final = 8.33335 4.47e-12 Final line search alpha, max atom move = 1 4.47e-12 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51501 | 0.51501 | 0.51501 | 0.0 | 89.20 Neigh | 0.0094039 | 0.0094039 | 0.0094039 | 0.0 | 1.63 Comm | 0.010988 | 0.010988 | 0.010988 | 0.0 | 1.90 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.11 Other | | 0.04118 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739923 -382.4012 -382.4012 6375.0382 6071.814 1914.6221 11138.679 -382.4012 0 740000 -383.57531 -383.57531 128.37057 244.94367 95.920029 44.248015 -383.57531 0 740100 -383.58748 -383.58748 127.63344 18.076365 259.79725 105.0267 -383.58748 0 740200 -383.62703 -383.62703 -2.7244622 -54.594564 241.65421 -195.23304 -383.62703 0 740300 -383.62911 -383.62911 5.6008049 -32.564241 29.355957 20.010698 -383.62911 0 740400 -383.62917 -383.62917 -0.23296026 -0.20431533 -0.319652 -0.17491346 -383.62917 0 740500 -383.62917 -383.62917 -0.024696433 0.0025908139 -0.041351433 -0.035328681 -383.62917 0 740539 -383.62917 -383.62917 0.00020960087 0.0006006172 -0.0005714046 0.00059959002 -383.62917 0 Loop time of 0.562675 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.401197941 -383.629165377 -383.629165377 Force two-norm initial, final = 15.7814 1.77373e-06 Force max component initial, final = 13.4001 7.43752e-07 Final line search alpha, max atom move = 1 7.43752e-07 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50817 | 0.50817 | 0.50817 | 0.0 | 90.31 Neigh | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.37 Comm | 0.011181 | 0.011181 | 0.011181 | 0.0 | 1.99 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.11 Other | | 0.04045 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 6 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740539 -382.34087 -382.34087 3901.5336 1905.3233 811.71608 8987.5613 -382.34087 0 740600 -382.73764 -382.73764 -225.46823 -153.73139 -359.27281 -163.4005 -382.73764 0 740700 -382.7416 -382.7416 -113.83274 -99.008091 -39.117476 -203.37264 -382.7416 0 740800 -382.74171 -382.74171 -0.22991616 -0.62037537 -3.9008597 3.8314866 -382.74171 0 740900 -382.74172 -382.74172 0.002192582 0.0010730209 0.0068750284 -0.0013703032 -382.74172 0 741000 -382.74172 -382.74172 -3.2534861e-06 -4.6359729e-06 -3.1666924e-06 -1.9577929e-06 -382.74172 0 741062 -382.74172 -382.74172 6.1008096e-09 6.7667757e-09 6.4964885e-09 5.0391647e-09 -382.74172 0 Loop time of 0.496402 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.340873817 -382.741716401 -382.741716401 Force two-norm initial, final = 11.5096 1.53972e-11 Force max component initial, final = 11.0265 8.38491e-12 Final line search alpha, max atom move = 1 8.38491e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43096 | 0.43096 | 0.43096 | 0.0 | 86.82 Neigh | 0.014442 | 0.014442 | 0.014442 | 0.0 | 2.91 Comm | 0.010022 | 0.010022 | 0.010022 | 0.0 | 2.02 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.11 Other | | 0.04032 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741062 -381.87938 -381.87938 4106.9435 2522.6771 1084.0357 8714.1176 -381.87938 0 741100 -382.14334 -382.14334 -261.30136 408.01625 -930.99509 -260.92525 -382.14334 0 741200 -382.22034 -382.22034 39.841307 117.0492 95.096958 -92.62224 -382.22034 0 741300 -382.22151 -382.22151 -20.176527 -37.961899 -25.2716 2.7039168 -382.22151 0 741400 -382.22157 -382.22157 -0.12055616 -0.071766248 0.82366803 -1.1135703 -382.22157 0 741500 -382.22157 -382.22157 -0.89552086 -1.0943472 -0.89644496 -0.69577043 -382.22157 0 741600 -382.22157 -382.22157 0.031212769 0.097034866 0.014083744 -0.017480304 -382.22157 0 741700 -382.22157 -382.22157 0.0031493503 0.0010088384 -0.011414527 0.01985374 -382.22157 0 741800 -382.22157 -382.22157 2.5575421e-06 2.3285703e-05 -0.00011266404 9.7050967e-05 -382.22157 0 741900 -382.22157 -382.22157 -8.5099864e-09 1.7455817e-08 -3.0116121e-08 -1.2869655e-08 -382.22157 0 741948 -382.22157 -382.22157 2.053924e-09 7.256254e-09 2.1227983e-09 -3.2172804e-09 -382.22157 0 Loop time of 0.817311 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.879381999 -382.22157406 -382.22157406 Force two-norm initial, final = 11.4337 1.08172e-11 Force max component initial, final = 10.7744 9.08674e-12 Final line search alpha, max atom move = 1 9.08674e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73919 | 0.73919 | 0.73919 | 0.0 | 90.44 Neigh | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 1.93 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.14 Other | | 0.06065 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 15008 ave 15008 max 15008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15008 Ave neighs/atom = 129.379 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741948 -381.80079 -381.80079 2670.9428 1192.8061 1269.4457 5550.5765 -381.80079 0 742000 -381.96389 -381.96389 -719.76961 -913.14861 -452.04716 -794.11306 -381.96389 0 742100 -381.98432 -381.98432 -4.6428387 3.1028315 10.044471 -27.075819 -381.98432 0 742200 -381.98511 -381.98511 -2.9682657 -3.8312966 1.9581479 -7.0316485 -381.98511 0 742300 -381.98513 -381.98513 -0.16753518 -0.20850558 -0.042567692 -0.25153226 -381.98513 0 742400 -381.98513 -381.98513 -0.00178143 0.0019988132 -0.0042500302 -0.0030930731 -381.98513 0 742500 -381.98513 -381.98513 -1.1931551e-07 1.1331456e-05 -4.3943612e-06 -7.2950411e-06 -381.98513 0 742600 -381.98513 -381.98513 -4.866088e-09 -3.4937266e-09 -8.2040619e-09 -2.9004755e-09 -381.98513 0 742642 -381.98513 -381.98513 6.7329135e-10 1.8338052e-09 3.2375024e-09 -3.0514336e-09 -381.98513 0 Loop time of 0.626685 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.800787178 -381.98512569 -381.98512569 Force two-norm initial, final = 7.34587 8.00185e-12 Force max component initial, final = 6.93451 4.07535e-12 Final line search alpha, max atom move = 1 4.07535e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54824 | 0.54824 | 0.54824 | 0.0 | 87.48 Neigh | 0.018049 | 0.018049 | 0.018049 | 0.0 | 2.88 Comm | 0.013175 | 0.013175 | 0.013175 | 0.0 | 2.10 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.13 Other | | 0.0463 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14908 ave 14908 max 14908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14908 Ave neighs/atom = 128.517 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742642 -381.74954 -381.74954 2153.652 1881.1265 635.8834 3943.9462 -381.74954 0 742700 -381.82671 -381.82671 -85.490107 -89.146483 17.598523 -184.92236 -381.82671 0 742800 -381.83586 -381.83586 -199.70262 -244.76359 -166.3249 -188.01938 -381.83586 0 742900 -381.83632 -381.83632 1.4494551 -1.1965349 4.2172086 1.3276918 -381.83632 0 743000 -381.83633 -381.83633 6.5812449 4.3032257 7.72963 7.710879 -381.83633 0 743100 -381.83633 -381.83633 0.35550159 0.40582575 0.27414584 0.38653318 -381.83633 0 743200 -381.83633 -381.83633 -0.0018386839 -0.014692717 0.0094818225 -0.0003051569 -381.83633 0 743300 -381.83633 -381.83633 -0.00048482415 -0.0024829035 0.0020158571 -0.00098742609 -381.83633 0 743400 -381.83633 -381.83633 7.0143362e-06 5.1048267e-06 8.2784948e-06 7.6596872e-06 -381.83633 0 743417 -381.83633 -381.83633 -2.1391055e-07 -3.560785e-07 -2.5118471e-07 -3.4468458e-08 -381.83633 0 Loop time of 0.691215 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.74954229 -381.836333132 -381.836333132 Force two-norm initial, final = 5.62191 5.5819e-10 Force max component initial, final = 4.96579 4.50022e-10 Final line search alpha, max atom move = 1 4.50022e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62444 | 0.62444 | 0.62444 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 2.00 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.12 Other | | 0.05198 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743417 -381.5389 -381.5389 2161.217 2674.1878 939.90196 2869.5612 -381.5389 0 743500 -381.61613 -381.61613 -181.18125 -124.79978 -112.1261 -306.61787 -381.61613 0 743600 -381.61909 -381.61909 6.2810206 4.6132556 6.8405286 7.3892775 -381.61909 0 743700 -381.61917 -381.61917 -0.9091842 0.63522653 -1.3715089 -1.9912702 -381.61917 0 743800 -381.61917 -381.61917 -0.38745459 0.25483319 -1.4686588 0.051461843 -381.61917 0 743900 -381.61918 -381.61918 -0.18868239 -0.1516003 -0.21773203 -0.19671485 -381.61918 0 744000 -381.61918 -381.61918 -0.016310085 -0.01395746 -0.014743294 -0.020229502 -381.61918 0 744100 -381.61918 -381.61918 -9.4331162e-05 -0.00040830725 0.00013306027 -7.7464987e-06 -381.61918 0 744135 -381.61918 -381.61918 0.00026118732 0.00028061486 0.00025307384 0.00024987328 -381.61918 0 Loop time of 0.636461 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.538903393 -381.619175015 -381.619175015 Force two-norm initial, final = 5.14561 6.09153e-07 Force max component initial, final = 3.6313 3.56421e-07 Final line search alpha, max atom move = 1 3.56421e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57406 | 0.57406 | 0.57406 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 2.02 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.12 Other | | 0.04865 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744135 -381.11822 -381.11822 2219.6209 3126.9664 1036.6193 2495.277 -381.11822 0 744200 -381.22322 -381.22322 -89.034901 -70.796253 -159.56768 -36.740766 -381.22322 0 744300 -381.22488 -381.22488 -5.8406577 -13.996468 0.89015908 -4.4156638 -381.22488 0 744400 -381.22501 -381.22501 0.43532329 -0.38344187 0.84159638 0.84781537 -381.22501 0 744500 -381.22501 -381.22501 0.59191549 0.71707669 -0.060716229 1.119386 -381.22501 0 744600 -381.22501 -381.22501 0.0046452484 0.0062909267 0.0042906189 0.0033541996 -381.22501 0 744662 -381.22501 -381.22501 0.0036108946 0.0014912324 0.006981045 0.0023604063 -381.22501 0 Loop time of 0.467993 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.118218817 -381.225008262 -381.225008262 Force two-norm initial, final = 5.33799 9.87878e-06 Force max component initial, final = 3.97754 8.91949e-06 Final line search alpha, max atom move = 1 8.91949e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42221 | 0.42221 | 0.42221 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095365 | 0.0095365 | 0.0095365 | 0.0 | 2.04 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.12 Other | | 0.03557 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744662 -380.49633 -380.49633 1989.7577 2760.8588 939.87609 2268.5381 -380.49633 0 744700 -380.65619 -380.65619 64.58941 62.908905 65.053903 65.805422 -380.65619 0 744800 -380.67106 -380.67106 -12.982144 -33.25378 -12.639847 6.9471939 -380.67106 0 744900 -380.6717 -380.6717 0.97527484 11.938479 -11.279347 2.266692 -380.6717 0 745000 -380.6717 -380.6717 0.087882758 0.079509708 0.11125417 0.072884391 -380.6717 0 745100 -380.6717 -380.6717 -0.00020370708 -0.0005951457 0.0012364288 -0.0012524043 -380.6717 0 745137 -380.6717 -380.6717 5.2942948e-06 7.0878224e-06 4.2416287e-06 4.5534334e-06 -380.6717 0 Loop time of 0.419949 on 1 procs for 475 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.496330328 -380.671703786 -380.671703786 Force two-norm initial, final = 4.95324 1.77171e-08 Force max component initial, final = 3.52838 9.08291e-09 Final line search alpha, max atom move = 1 9.08291e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37699 | 0.37699 | 0.37699 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010018 | 0.010018 | 0.010018 | 0.0 | 2.39 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.11 Other | | 0.03237 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745137 -379.90299 -379.90299 2068.0599 2584.2984 1087.3319 2532.5494 -379.90299 0 745200 -380.11177 -380.11177 575.63625 541.01724 363.5931 822.2984 -380.11177 0 745300 -380.12292 -380.12292 0.17577756 -1.2691484 -5.9525502 7.7490312 -380.12292 0 745400 -380.12324 -380.12324 -2.0011513 -0.54187817 -8.0693473 2.6077715 -380.12324 0 745500 -380.12326 -380.12326 -0.16054743 -0.91917019 -0.62013644 1.0576643 -380.12326 0 745600 -380.12326 -380.12326 -0.0067994686 -0.0071004968 -0.0048726035 -0.0084253057 -380.12326 0 745700 -380.12326 -380.12326 -4.2636089e-06 -3.5641063e-06 -2.9910902e-06 -6.2356301e-06 -380.12326 0 745751 -380.12326 -380.12326 -2.3164157e-08 -6.655756e-08 -3.0410466e-07 3.0116974e-07 -380.12326 0 Loop time of 0.567408 on 1 procs for 614 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.902988818 -380.123258511 -380.123258511 Force two-norm initial, final = 5.24258 5.75257e-10 Force max component initial, final = 3.31593 3.91414e-10 Final line search alpha, max atom move = 1 3.91414e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51274 | 0.51274 | 0.51274 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 1.95 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.12 Other | | 0.04278 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745751 -379.43844 -379.43844 2022.6049 2201.0707 945.01009 2921.7338 -379.43844 0 745800 -379.64448 -379.64448 496.11967 111.72046 684.74957 691.88897 -379.64448 0 745900 -379.66142 -379.66142 1.3330087 -1.7357009 3.8207146 1.9140124 -379.66142 0 746000 -379.66144 -379.66144 0.037289573 -0.1217429 0.037519292 0.19609233 -379.66144 0 746100 -379.66144 -379.66144 -0.0051670332 0.015030707 -0.0047138992 -0.025817908 -379.66144 0 746135 -379.66144 -379.66144 0.0048578793 0.0075226741 0.012175691 -0.0051247268 -379.66144 0 Loop time of 0.352614 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.438442015 -379.661437596 -379.661437596 Force two-norm initial, final = 5.34264 2.04826e-05 Force max component initial, final = 3.76158 1.57289e-05 Final line search alpha, max atom move = 1 1.57289e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31873 | 0.31873 | 0.31873 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069253 | 0.0069253 | 0.0069253 | 0.0 | 1.96 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.02648 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746135 -379.21162 -379.21162 959.78597 524.47455 575.14563 1779.7377 -379.21162 0 746200 -379.39639 -379.39639 178.68415 395.30694 -14.838508 155.58402 -379.39639 0 746300 -379.40184 -379.40184 -10.661041 -7.1353637 -14.909509 -9.9382492 -379.40184 0 746400 -379.40184 -379.40184 0.036501868 0.014563196 0.04424527 0.05069714 -379.40184 0 746500 -379.40184 -379.40184 6.58479e-05 -0.0001037966 0.00012408338 0.00017725692 -379.40184 0 746600 -379.40184 -379.40184 1.6261714e-07 2.423111e-09 3.6274288e-07 1.2268543e-07 -379.40184 0 746700 -379.40184 -379.40184 -2.687837e-09 -2.9703371e-09 -5.5567763e-09 4.6360246e-10 -379.40184 0 746744 -379.40184 -379.40184 -9.3242692e-10 -5.4344653e-10 1.3226994e-09 -3.5765336e-09 -379.40184 0 Loop time of 0.539751 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.211615194 -379.40184311 -379.40184311 Force two-norm initial, final = 3.24374 5.32387e-12 Force max component initial, final = 2.29874 4.61924e-12 Final line search alpha, max atom move = 1 4.61924e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48857 | 0.48857 | 0.48857 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01134 | 0.01134 | 0.01134 | 0.0 | 2.10 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.12 Other | | 0.03911 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746744 -379.17198 -379.17198 -26.548301 -441.28596 9.7521288 351.88893 -379.17198 0 746800 -379.37921 -379.37921 50.053925 61.924305 37.717581 50.519888 -379.37921 0 746900 -379.39381 -379.39381 11.433905 0.40397054 15.327904 18.56984 -379.39381 0 747000 -379.3941 -379.3941 8.6347484 16.761192 2.0973348 7.0457184 -379.3941 0 747100 -379.39415 -379.39415 -0.39010733 -0.31680723 -0.16240344 -0.69111133 -379.39415 0 747200 -379.39415 -379.39415 -0.026996269 -0.010405296 -0.045377131 -0.02520638 -379.39415 0 747261 -379.39415 -379.39415 0.0017691479 0.0020684319 0.0022757977 0.00096321396 -379.39415 0 Loop time of 0.451749 on 1 procs for 517 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.171978549 -379.394152565 -379.394152565 Force two-norm initial, final = 2.10884 4.30288e-06 Force max component initial, final = 0.768095 2.93955e-06 Final line search alpha, max atom move = 1 2.93955e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40496 | 0.40496 | 0.40496 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009047 | 0.009047 | 0.009047 | 0.0 | 2.00 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.13 Other | | 0.03707 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747261 -379.415 -379.415 -405.26603 -876.25612 -44.972346 -294.56962 -379.415 0 747300 -379.56399 -379.56399 -49.807767 -125.30839 89.513157 -113.62806 -379.56399 0 747400 -379.56864 -379.56864 -6.3413757 -8.9591907 -9.6640275 -0.40090885 -379.56864 0 747500 -379.56867 -379.56867 -0.22905212 -0.96204957 -0.86434255 1.1392358 -379.56867 0 747600 -379.56867 -379.56867 0.11389023 0.16959364 0.45231623 -0.28023918 -379.56867 0 747700 -379.56867 -379.56867 0.041211481 0.037031955 0.043013179 0.043589309 -379.56867 0 747800 -379.56867 -379.56867 2.1674706e-05 3.1313178e-05 -7.8667228e-05 0.00011237817 -379.56867 0 747900 -379.56867 -379.56867 6.8847212e-06 6.1748734e-05 -4.1207054e-05 1.1248374e-07 -379.56867 0 748000 -379.56867 -379.56867 7.5936298e-08 7.6821612e-08 1.114343e-07 3.9552984e-08 -379.56867 0 748092 -379.56867 -379.56867 3.0005709e-09 1.0633815e-08 4.4278346e-09 -6.0599367e-09 -379.56867 0 Loop time of 0.737313 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.415003804 -379.568673585 -379.568673585 Force two-norm initial, final = 2.09417 2.18699e-11 Force max component initial, final = 1.13128 1.37177e-11 Final line search alpha, max atom move = 1 1.37177e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66482 | 0.66482 | 0.66482 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015406 | 0.015406 | 0.015406 | 0.0 | 2.09 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.12 Other | | 0.05608 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748092 -379.73461 -379.73461 -1400.9949 -2208.7605 -308.52257 -1685.7015 -379.73461 0 748100 -379.8696 -379.8696 -25.514373 -827.62347 430.79483 320.28552 -379.8696 0 748200 -379.91696 -379.91696 -5.8992685 -11.45306 -1.0727907 -5.1719548 -379.91696 0 748300 -379.917 -379.917 1.3491133 1.728297 2.2510996 0.067943308 -379.917 0 748400 -379.917 -379.917 0.25410075 0.61130684 0.37695474 -0.22595933 -379.917 0 748500 -379.917 -379.917 0.0035073647 0.016805938 0.018582481 -0.024866324 -379.917 0 748600 -379.917 -379.917 1.7616158e-05 3.8419931e-05 1.3179748e-05 1.2487962e-06 -379.917 0 748700 -379.917 -379.917 -8.0213989e-10 -5.2902805e-10 -6.1606087e-09 4.2832171e-09 -379.917 0 748767 -379.917 -379.917 2.3059305e-09 9.3472281e-11 -3.9174306e-09 1.074175e-08 -379.917 0 Loop time of 0.602212 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.734606998 -379.916999608 -379.916999608 Force two-norm initial, final = 3.94385 1.61349e-11 Force max component initial, final = 2.84849 1.38412e-11 Final line search alpha, max atom move = 1 1.38412e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54238 | 0.54238 | 0.54238 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01166 | 0.01166 | 0.01166 | 0.0 | 1.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.12 Other | | 0.04731 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748767 -380.22036 -380.22036 -1560.7012 -2003.2325 -688.21 -1990.6611 -380.22036 0 748800 -380.39892 -380.39892 277.45733 269.78403 435.20721 127.38074 -380.39892 0 748900 -380.41587 -380.41587 -40.611826 -36.942937 -71.352806 -13.539736 -380.41587 0 749000 -380.41665 -380.41665 1.6146288 2.2671217 0.23101055 2.3457543 -380.41665 0 749100 -380.41665 -380.41665 0.32699933 0.68547738 0.045051213 0.25046939 -380.41665 0 749200 -380.41665 -380.41665 0.14690991 0.20656646 -0.011693203 0.24585647 -380.41665 0 749300 -380.41665 -380.41665 0.0011588652 -0.0010003468 0.0010896232 0.0033873192 -380.41665 0 749400 -380.41665 -380.41665 2.1021173e-05 4.2201924e-05 5.6613351e-05 -3.5751756e-05 -380.41665 0 749500 -380.41665 -380.41665 -1.4773501e-07 -1.6587516e-07 -1.2781632e-07 -1.4951355e-07 -380.41665 0 749503 -380.41665 -380.41665 3.6025394e-07 3.3905401e-07 4.3781623e-07 3.0389158e-07 -380.41665 0 Loop time of 0.670718 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.220361972 -380.416654082 -380.416654082 Force two-norm initial, final = 3.97751 8.54066e-10 Force max component initial, final = 2.57327 5.59563e-10 Final line search alpha, max atom move = 1 5.59563e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60608 | 0.60608 | 0.60608 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 1.96 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.13 Other | | 0.05045 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749503 -380.81145 -380.81145 -2118.3011 -2533.7919 -1024.5715 -2796.5399 -380.81145 0 749600 -381.03056 -381.03056 -77.922647 -219.46078 -170.56432 156.25715 -381.03056 0 749700 -381.03527 -381.03527 -7.0114009 -11.987248 -0.47944996 -8.5675048 -381.03527 0 749800 -381.03549 -381.03549 -0.6007648 1.0723551 -2.7239308 -0.15071871 -381.03549 0 749900 -381.03549 -381.03549 -0.040996203 -0.051575266 -0.035101215 -0.036312128 -381.03549 0 749906 -381.03549 -381.03549 -0.0023891769 -0.0023965177 -0.0019543979 -0.002816615 -381.03549 0 Loop time of 0.390272 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.811452989 -381.035494232 -381.035494232 Force two-norm initial, final = 5.12605 6.91376e-06 Force max component initial, final = 3.57372 3.59859e-06 Final line search alpha, max atom move = 1 3.59859e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33297 | 0.33297 | 0.33297 | 0.0 | 85.32 Neigh | 0.019219 | 0.019219 | 0.019219 | 0.0 | 4.92 Comm | 0.0084989 | 0.0084989 | 0.0084989 | 0.0 | 2.18 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.12 Other | | 0.02903 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749906 -381.50135 -381.50135 -2017.7713 -2371.9898 -1162.6207 -2518.7032 -381.50135 0 750000 -381.71721 -381.71721 -32.390217 -132.04065 77.481611 -42.61161 -381.71721 0 750100 -381.72324 -381.72324 -2.3647005 1.5685369 -2.398746 -6.2638924 -381.72324 0 750200 -381.72328 -381.72328 -0.24778814 -3.3743458 1.1591544 1.471827 -381.72328 0 750300 -381.72328 -381.72328 -0.047532626 -0.04748601 -0.039619353 -0.055492515 -381.72328 0 750400 -381.72328 -381.72328 -2.3661434e-06 -2.7222474e-06 -2.8832234e-06 -1.4929593e-06 -381.72328 0 750500 -381.72328 -381.72328 1.1744669e-10 4.7216388e-10 -2.3028884e-09 2.1830646e-09 -381.72328 0 750501 -381.72328 -381.72328 1.9001284e-09 5.8317918e-09 6.5057346e-10 -7.8198015e-10 -381.72328 0 Loop time of 0.540572 on 1 procs for 595 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.501351736 -381.723276294 -381.723276294 Force two-norm initial, final = 4.73171 7.82133e-12 Force max component initial, final = 3.19311 7.35246e-12 Final line search alpha, max atom move = 1 7.35246e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48917 | 0.48917 | 0.48917 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01051 | 0.01051 | 0.01051 | 0.0 | 1.94 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.04014 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750501 -382.07761 -382.07761 -1942.3971 -2469.3768 -823.9164 -2533.8981 -382.07761 0 750600 -384.84966 -384.84966 -1740.2068 -773.28039 -1549.4353 -2897.9048 -384.84966 0 750700 -384.97468 -384.97468 -0.022296078 6.221743 -4.1395724 -2.1490588 -384.97468 0 750800 -384.97479 -384.97479 -0.77582433 -0.25485432 -1.8854248 -0.18719386 -384.97479 0 750900 -384.97479 -384.97479 -0.00065033867 -0.00069566162 -0.0018196739 0.00056431954 -384.97479 0 751000 -384.97479 -384.97479 3.3601442e-08 -2.5378566e-08 4.5881613e-08 8.0301279e-08 -384.97479 0 751022 -384.97479 -384.97479 4.0371421e-08 4.6918991e-08 1.779267e-08 5.6402601e-08 -384.97479 0 Loop time of 0.500226 on 1 procs for 521 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.077610357 -384.974789652 -384.974789652 Force two-norm initial, final = 4.63121 1.04831e-10 Force max component initial, final = 3.19532 7.12711e-11 Final line search alpha, max atom move = 1 7.12711e-11 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43384 | 0.43384 | 0.43384 | 0.0 | 86.73 Neigh | 0.019596 | 0.019596 | 0.019596 | 0.0 | 3.92 Comm | 0.010382 | 0.010382 | 0.010382 | 0.0 | 2.08 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.11 Other | | 0.03574 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15156 Ave neighs/atom = 130.655 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751022 -385.24473 -385.24473 -1737.146 -2617.0381 -850.78412 -1743.6157 -385.24473 0 751100 -385.31499 -385.31499 -55.669698 -111.09306 -54.528459 -1.3875736 -385.31499 0 751200 -385.31503 -385.31503 0.052065046 0.062680958 0.038739211 0.054774968 -385.31503 0 751300 -385.31503 -385.31503 8.1335514e-06 1.0532262e-05 1.3013499e-06 1.2567043e-05 -385.31503 0 751400 -385.31503 -385.31503 -2.0948452e-08 -4.2945463e-08 9.4600739e-09 -2.9359968e-08 -385.31503 0 751449 -385.31503 -385.31503 -1.5608645e-08 -1.2418739e-08 -2.5078403e-08 -9.3287924e-09 -385.31503 0 Loop time of 0.390619 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.244731513 -385.315029487 -385.315029487 Force two-norm initial, final = 4.0809 3.62132e-11 Force max component initial, final = 3.21837 3.07372e-11 Final line search alpha, max atom move = 1 3.07372e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3519 | 0.3519 | 0.3519 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094931 | 0.0094931 | 0.0094931 | 0.0 | 2.43 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.13 Other | | 0.02866 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15200 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15200 Ave neighs/atom = 131.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751449 -385.46317 -385.46317 -1513.596 -1972.6515 -524.35604 -2043.7806 -385.46317 0 751500 -385.5277 -385.5277 -9.51654 13.019341 -48.679811 7.1108501 -385.5277 0 751600 -385.52787 -385.52787 -0.60184702 0.048031431 1.2118171 -3.0653896 -385.52787 0 751685 -385.52787 -385.52787 0.02356542 0.057127557 0.018117738 -0.0045490349 -385.52787 0 Loop time of 0.210812 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.463166774 -385.527868344 -385.527868344 Force two-norm initial, final = 3.62084 7.97969e-05 Force max component initial, final = 2.50562 6.98999e-05 Final line search alpha, max atom move = 1 6.98999e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1908 | 0.1908 | 0.1908 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004154 | 0.004154 | 0.004154 | 0.0 | 1.97 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.12 Other | | 0.01555 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15248 ave 15248 max 15248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15248 Ave neighs/atom = 131.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751685 -385.64646 -385.64646 -1225.6108 -1472.4197 -485.1937 -1719.2189 -385.64646 0 751700 -385.71236 -385.71236 481.73487 792.1507 -146.74179 799.79569 -385.71236 0 751800 -385.72758 -385.72758 -6.9062066 -4.8664547 7.4989291 -23.351094 -385.72758 0 751900 -385.7276 -385.7276 -0.28044332 -0.10909556 -0.4265557 -0.30567868 -385.7276 0 752000 -385.7276 -385.7276 0.087654492 0.16123225 -0.0086457615 0.11037699 -385.7276 0 752095 -385.7276 -385.7276 -6.5495484e-05 0.00011770796 -0.0005004445 0.00018625009 -385.7276 0 Loop time of 0.374307 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.646455928 -385.727596253 -385.727596253 Force two-norm initial, final = 2.94787 1.35336e-06 Force max component initial, final = 2.10156 6.09412e-07 Final line search alpha, max atom move = 1 6.09412e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33849 | 0.33849 | 0.33849 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082014 | 0.0082014 | 0.0082014 | 0.0 | 2.19 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.12 Other | | 0.0271 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15268 ave 15268 max 15268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15268 Ave neighs/atom = 131.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752095 -385.93341 -385.93341 -986.10476 -504.30119 -357.16546 -2096.8476 -385.93341 0 752100 -386.00847 -386.00847 386.01583 -1232.035 2001.3065 388.77593 -386.00847 0 752200 -386.07801 -386.07801 -24.416807 -12.901357 -25.503071 -34.845992 -386.07801 0 752300 -386.07817 -386.07817 1.1473764 1.4660123 0.9829941 0.9931227 -386.07817 0 752400 -386.07817 -386.07817 0.033705012 0.069237453 0.060311811 -0.028434227 -386.07817 0 752500 -386.07817 -386.07817 -3.7020561e-05 -0.00017891443 0.0020705304 -0.0020026776 -386.07817 0 752600 -386.07817 -386.07817 6.2577227e-10 -1.8656897e-09 3.9992945e-09 -2.5628789e-10 -386.07817 0 752611 -386.07817 -386.07817 3.5833837e-08 2.8232154e-08 3.9037744e-08 4.0231612e-08 -386.07817 0 Loop time of 0.460817 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.933407074 -386.078167333 -386.078167333 Force two-norm initial, final = 2.81674 7.76054e-11 Force max component initial, final = 2.55447 4.90985e-11 Final line search alpha, max atom move = 1 4.90985e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41796 | 0.41796 | 0.41796 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089669 | 0.0089669 | 0.0089669 | 0.0 | 1.95 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.12 Other | | 0.03326 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15316 ave 15316 max 15316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15316 Ave neighs/atom = 132.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752611 -386.40346 -386.40346 -1255.0665 -540.81753 -281.09376 -2943.2883 -386.40346 0 752700 -386.65117 -386.65117 14.288378 -61.543851 68.357307 36.051679 -386.65117 0 752800 -386.65318 -386.65318 -0.6236915 -0.16782806 -1.4928852 -0.21036127 -386.65318 0 752900 -386.65318 -386.65318 0.20008425 0.044262784 0.40069845 0.15529151 -386.65318 0 753000 -386.65318 -386.65318 -0.0051139614 0.0648879 -0.097111942 0.016882158 -386.65318 0 753100 -386.65318 -386.65318 -3.4618491e-09 -1.0153408e-07 1.0623956e-07 -1.5091025e-08 -386.65318 0 753165 -386.65318 -386.65318 2.4554837e-10 -7.6231179e-09 6.8142049e-09 1.5455581e-09 -386.65318 0 Loop time of 0.535491 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.403462771 -386.653180325 -386.653180325 Force two-norm initial, final = 3.81236 1.39814e-11 Force max component initial, final = 3.56749 9.16127e-12 Final line search alpha, max atom move = 1 9.16127e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46729 | 0.46729 | 0.46729 | 0.0 | 87.26 Neigh | 0.017315 | 0.017315 | 0.017315 | 0.0 | 3.23 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 2.08 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.12 Other | | 0.03902 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753165 -386.94812 -386.94812 -486.93936 1995.17 -309.08399 -3146.9041 -386.94812 0 753200 -387.52366 -387.52366 95.22321 -60.990028 -38.450016 385.10967 -387.52366 0 753300 -387.67371 -387.67371 -14.518838 -2.6651388 -7.1981933 -33.693183 -387.67371 0 753400 -387.67517 -387.67517 0.71142667 4.2473323 -4.9175029 2.8044506 -387.67517 0 753493 -387.6752 -387.6752 0.0118845 0.0016063814 0.014435724 0.019611396 -387.6752 0 Loop time of 0.316958 on 1 procs for 328 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.948120218 -387.675197222 -387.675197222 Force two-norm initial, final = 4.67103 4.00467e-05 Force max component initial, final = 3.78841 2.37767e-05 Final line search alpha, max atom move = 1 2.37767e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28744 | 0.28744 | 0.28744 | 0.0 | 90.69 Neigh | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.13 Comm | 0.0058479 | 0.0058479 | 0.0058479 | 0.0 | 1.85 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.11 Other | | 0.02284 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15708 ave 15708 max 15708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15708 Ave neighs/atom = 135.414 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753493 -387.68969 -387.68969 -103.46834 679.20078 -77.072554 -912.53324 -387.68969 0 753500 -387.90325 -387.90325 146.39853 305.93164 312.65135 -179.38741 -387.90325 0 753600 -387.91444 -387.91444 18.72 11.508961 20.554152 24.096885 -387.91444 0 753700 -387.91445 -387.91445 0.034193351 0.12265793 -0.019980255 -9.7620309e-05 -387.91445 0 753800 -387.91445 -387.91445 0.031706139 0.01436809 0.10432843 -0.023578102 -387.91445 0 753900 -387.91445 -387.91445 -1.7186575e-06 -2.2928576e-06 -1.6430608e-05 1.3567494e-05 -387.91445 0 753976 -387.91445 -387.91445 9.9146186e-10 1.9266124e-09 6.8312447e-09 -5.7834716e-09 -387.91445 0 Loop time of 0.458051 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.689692835 -387.914447169 -387.914447169 Force two-norm initial, final = 2.00131 1.14013e-11 Force max component initial, final = 1.08804 8.14225e-12 Final line search alpha, max atom move = 1 8.14225e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41432 | 0.41432 | 0.41432 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085762 | 0.0085762 | 0.0085762 | 0.0 | 1.87 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.25 Other | | 0.03393 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753976 -386.32678 -386.32678 3107.3671 3633.4958 2106.5883 3582.0173 -386.32678 0 754000 -386.67729 -386.67729 170.44615 275.58556 137.88308 97.869808 -386.67729 0 754100 -386.69006 -386.69006 -6.1093511 -39.96659 -1.7336582 23.372194 -386.69006 0 754200 -386.69017 -386.69017 1.3759351 -1.9391333 5.9211174 0.14582127 -386.69017 0 754300 -386.69017 -386.69017 -0.028033945 -0.042789876 0.018999 -0.060310959 -386.69017 0 754400 -386.69017 -386.69017 6.2837439e-07 9.7510931e-07 -2.0067798e-07 1.1106918e-06 -386.69017 0 754483 -386.69017 -386.69017 -2.3527371e-09 -8.2297724e-10 -2.7448338e-09 -3.4904002e-09 -386.69017 0 Loop time of 0.486465 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.326777887 -386.69017211 -386.69017211 Force two-norm initial, final = 6.82692 7.41695e-12 Force max component initial, final = 4.32898 4.15298e-12 Final line search alpha, max atom move = 1 4.15298e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44285 | 0.44285 | 0.44285 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089271 | 0.0089271 | 0.0089271 | 0.0 | 1.84 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.12 Other | | 0.03398 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15804 ave 15804 max 15804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15804 Ave neighs/atom = 136.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754483 -384.07401 -384.07401 6787.3825 7326.172 3595.6207 9440.3549 -384.07401 0 754500 -384.76986 -384.76986 101.16642 381.8384 -49.209958 -29.129165 -384.76986 0 754600 -384.88161 -384.88161 153.34568 246.04828 135.77734 78.211412 -384.88161 0 754700 -384.88222 -384.88222 -2.4249871 0.18350521 -6.6955574 -0.76290904 -384.88222 0 754800 -384.88223 -384.88223 -0.15349171 -0.25179312 -0.11752192 -0.09116008 -384.88223 0 754900 -384.88223 -384.88223 0.00013108497 8.0221208e-05 0.00013665587 0.00017637783 -384.88223 0 754935 -384.88223 -384.88223 -4.9161611e-08 -1.9996191e-07 3.4487056e-07 -2.9239348e-07 -384.88223 0 Loop time of 0.4248 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.074006246 -384.882226807 -384.882226807 Force two-norm initial, final = 15.1846 1.56128e-09 Force max component initial, final = 11.2892 4.60777e-10 Final line search alpha, max atom move = 1 4.60777e-10 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38492 | 0.38492 | 0.38492 | 0.0 | 90.61 Neigh | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.31 Comm | 0.0080864 | 0.0080864 | 0.0080864 | 0.0 | 1.90 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.11 Other | | 0.02992 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754935 -382.67584 -382.67584 6384.0902 4672.5914 3297.7797 11181.9 -382.67584 0 755000 -383.52022 -383.52022 38.930899 -29.622204 165.763 -19.348101 -383.52022 0 755100 -383.62627 -383.62627 -42.292472 -123.56026 -105.11848 101.80132 -383.62627 0 755200 -383.62878 -383.62878 35.857934 9.5611172 37.651682 60.361003 -383.62878 0 755300 -383.62886 -383.62886 -0.29775835 -0.19307831 -1.2601464 0.55994969 -383.62886 0 755400 -383.62886 -383.62886 0.0060142656 0.0043641583 0.013012297 0.0006663414 -383.62886 0 755500 -383.62886 -383.62886 0.00099225107 0.0010462186 -0.0017653338 0.0036958684 -383.62886 0 755530 -383.62886 -383.62886 7.6982416e-05 9.4553813e-06 0.00025573945 -3.4247578e-05 -383.62886 0 Loop time of 0.547803 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.675843943 -383.628858481 -383.628858481 Force two-norm initial, final = 15.4634 6.28428e-07 Force max component initial, final = 13.5027 3.14665e-07 Final line search alpha, max atom move = 1 3.14665e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4866 | 0.4866 | 0.4866 | 0.0 | 88.83 Neigh | 0.0097888 | 0.0097888 | 0.0097888 | 0.0 | 1.79 Comm | 0.010982 | 0.010982 | 0.010982 | 0.0 | 2.00 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.14 Other | | 0.03956 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755530 -382.59818 -382.59818 4227.8944 2821.0138 1621.8024 8240.8671 -382.59818 0 755600 -382.92528 -382.92528 -117.55705 -7.806721 -322.48597 -22.378463 -382.92528 0 755700 -382.92879 -382.92879 10.421516 7.1044127 -7.3487444 31.508879 -382.92879 0 755800 -382.92883 -382.92883 -1.7825172 -2.7823861 -1.6609439 -0.90422146 -382.92883 0 755900 -382.92884 -382.92884 -0.0064299809 0.00090974504 -0.0087920529 -0.011407635 -382.92884 0 756000 -382.92884 -382.92884 -1.2554686e-05 0.00019207547 -0.00018805293 -4.1686597e-05 -382.92884 0 756100 -382.92884 -382.92884 -2.6310911e-06 -2.8289955e-06 -2.3575829e-06 -2.706695e-06 -382.92884 0 756132 -382.92884 -382.92884 5.8347288e-09 -6.8813255e-09 2.3026682e-08 1.3588295e-09 -382.92884 0 Loop time of 0.568762 on 1 procs for 602 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.598175993 -382.928835276 -382.928835276 Force two-norm initial, final = 11.0594 1.38957e-10 Force max component initial, final = 10.1276 5.85871e-11 Final line search alpha, max atom move = 1 5.85871e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49995 | 0.49995 | 0.49995 | 0.0 | 87.90 Neigh | 0.016025 | 0.016025 | 0.016025 | 0.0 | 2.82 Comm | 0.011458 | 0.011458 | 0.011458 | 0.0 | 2.01 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.13 Other | | 0.04048 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756132 -382.3023 -382.3023 3448.9587 1958.8532 1399.461 6988.5618 -382.3023 0 756200 -382.54487 -382.54487 7.6482776 -82.840802 36.792392 68.993243 -382.54487 0 756300 -382.54966 -382.54966 21.227085 93.726845 -10.311453 -19.734136 -382.54966 0 756400 -382.54974 -382.54974 -7.0513354 -8.4378903 -7.6977418 -5.0183741 -382.54974 0 756500 -382.54974 -382.54974 0.13749212 0.056730395 0.17860054 0.17714544 -382.54974 0 756600 -382.54974 -382.54974 -0.0016041565 -0.0021519795 0.0022704786 -0.0049309686 -382.54974 0 756648 -382.54974 -382.54974 0.00027065781 0.0006854923 -0.00027769373 0.00040417485 -382.54974 0 Loop time of 0.496904 on 1 procs for 516 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.302296777 -382.549740807 -382.549740807 Force two-norm initial, final = 9.28297 1.05489e-06 Force max component initial, final = 8.65973 8.562e-07 Final line search alpha, max atom move = 1 8.562e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4251 | 0.4251 | 0.4251 | 0.0 | 85.55 Neigh | 0.024661 | 0.024661 | 0.024661 | 0.0 | 4.96 Comm | 0.010754 | 0.010754 | 0.010754 | 0.0 | 2.16 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.11 Other | | 0.03576 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756648 -382.1603 -382.1603 2519.517 1736.8839 821.17506 5000.4921 -382.1603 0 756700 -382.31401 -382.31401 108.04304 36.604845 276.10486 11.419416 -382.31401 0 756800 -382.34163 -382.34163 -42.721772 -17.438592 -58.297933 -52.428791 -382.34163 0 756900 -382.34174 -382.34174 0.47858916 0.43836661 0.29700767 0.70039321 -382.34174 0 757000 -382.34174 -382.34174 0.0004987784 -0.0021439607 -0.0005148327 0.0041551286 -382.34174 0 757100 -382.34174 -382.34174 -2.557825e-07 -2.5244295e-07 -2.3947907e-07 -2.7542548e-07 -382.34174 0 757137 -382.34174 -382.34174 7.4243069e-08 4.0531786e-08 3.4909797e-08 1.4728762e-07 -382.34174 0 Loop time of 0.446835 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.160297609 -382.341737317 -382.341737317 Force two-norm initial, final = 6.75815 1.98345e-10 Force max component initial, final = 6.24153 1.83892e-10 Final line search alpha, max atom move = 1 1.83892e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39157 | 0.39157 | 0.39157 | 0.0 | 87.63 Neigh | 0.0079229 | 0.0079229 | 0.0079229 | 0.0 | 1.77 Comm | 0.0093858 | 0.0093858 | 0.0093858 | 0.0 | 2.10 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.03737 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14928 ave 14928 max 14928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14928 Ave neighs/atom = 128.69 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757137 -381.99511 -381.99511 2410.4523 2692.9104 940.6161 3597.8305 -381.99511 0 757200 -382.07926 -382.07926 43.700508 -4.9179308 215.46449 -79.44503 -382.07926 0 757300 -382.08355 -382.08355 -9.7864562 -15.818289 -10.701179 -2.8399 -382.08355 0 757400 -382.08358 -382.08358 -3.3567932 -4.5816253 -1.4722343 -4.01652 -382.08358 0 757500 -382.08358 -382.08358 0.075217101 0.076458212 0.084212312 0.064980779 -382.08358 0 757600 -382.08358 -382.08358 0.033889242 0.0044694867 0.021832546 0.075365695 -382.08358 0 757700 -382.08358 -382.08358 0.043444868 0.055429341 0.066317983 0.0085872787 -382.08358 0 757800 -382.08358 -382.08358 0.019338199 0.0095578319 0.031008176 0.017448589 -382.08358 0 757838 -382.08358 -382.08358 0.0010532736 0.00084662852 0.0027746968 -0.00046150448 -382.08358 0 Loop time of 0.627278 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.995105869 -382.08358069 -382.08358069 Force two-norm initial, final = 5.81943 6.51699e-06 Force max component initial, final = 4.52183 3.50512e-06 Final line search alpha, max atom move = 1 3.50512e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56209 | 0.56209 | 0.56209 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 2.57 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.12 Other | | 0.04817 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757838 -381.50949 -381.50949 2295.1086 2832.9275 1171.7479 2880.6504 -381.50949 0 757900 -381.63373 -381.63373 -703.15586 -798.09644 -735.21305 -576.1581 -381.63373 0 758000 -381.64254 -381.64254 -23.377766 -16.571259 1.9441837 -55.506223 -381.64254 0 758100 -381.64257 -381.64257 -0.12587662 -0.81949253 -0.57752572 1.0193884 -381.64257 0 758200 -381.64257 -381.64257 0.41849293 0.52857612 0.48574038 0.24116231 -381.64257 0 758300 -381.64257 -381.64257 0.18659437 0.35744198 0.038133471 0.16420767 -381.64257 0 758395 -381.64257 -381.64257 -0.022483946 -0.071734733 -0.028831056 0.033113952 -381.64257 0 Loop time of 0.512277 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.5094867 -381.642572162 -381.642572162 Force two-norm initial, final = 5.39314 0.00012129 Force max component initial, final = 3.63909 9.10296e-05 Final line search alpha, max atom move = 1 9.10296e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45211 | 0.45211 | 0.45211 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096703 | 0.0096703 | 0.0096703 | 0.0 | 1.89 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.12 Other | | 0.04979 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758395 -380.86319 -380.86319 2008.4453 2533.9652 1019.0283 2472.3423 -380.86319 0 758400 -380.96422 -380.96422 -2551.2142 -2334.2045 -2674.0474 -2645.3906 -380.96422 0 758500 -381.03267 -381.03267 35.087798 57.229648 77.988498 -29.954751 -381.03267 0 758600 -381.0332 -381.0332 20.681701 13.553127 14.015701 34.476274 -381.0332 0 758700 -381.03321 -381.03321 0.051578675 0.51697445 -0.28643547 -0.075802959 -381.03321 0 758800 -381.03321 -381.03321 0.00037320173 -0.00017735006 0.0025658093 -0.0012688541 -381.03321 0 758900 -381.03321 -381.03321 -4.0636238e-06 -6.4685684e-06 2.5864408e-06 -8.3087437e-06 -381.03321 0 759000 -381.03321 -381.03321 3.5286543e-08 3.8152052e-08 2.8975246e-08 3.8732333e-08 -381.03321 0 759015 -381.03321 -381.03321 -3.2822308e-11 1.0924547e-09 1.7343311e-09 -2.9252526e-09 -381.03321 0 Loop time of 0.558135 on 1 procs for 620 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.863191456 -381.033212984 -381.033212984 Force two-norm initial, final = 4.89578 6.21435e-12 Force max component initial, final = 3.2181 3.71901e-12 Final line search alpha, max atom move = 1 3.71901e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50327 | 0.50327 | 0.50327 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011451 | 0.011451 | 0.011451 | 0.0 | 2.05 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.13 Other | | 0.04256 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759015 -380.1967 -380.1967 2628.2822 3415.2045 1051.7162 3417.9258 -380.1967 0 759100 -380.43375 -380.43375 85.033671 187.11341 -10.505981 78.493584 -380.43375 0 759200 -380.43581 -380.43581 -4.7093405 11.677139 2.7204595 -28.52562 -380.43581 0 759300 -380.43589 -380.43589 -0.19805038 -0.36603315 -0.21733049 -0.010787517 -380.43589 0 759400 -380.43589 -380.43589 0.001957703 0.01155481 -0.0013336364 -0.0043480651 -380.43589 0 759486 -380.43589 -380.43589 8.8077848e-08 9.168123e-08 -7.437436e-07 9.1629591e-07 -380.43589 0 Loop time of 0.404908 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.196703151 -380.435888715 -380.435888715 Force two-norm initial, final = 6.63865 5.30565e-09 Force max component initial, final = 4.35978 1.75513e-09 Final line search alpha, max atom move = 1 1.75513e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36474 | 0.36474 | 0.36474 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082381 | 0.0082381 | 0.0082381 | 0.0 | 2.03 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 Other | | 0.03138 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759486 -379.71051 -379.71051 2071.085 2223.8619 686.9188 3302.4742 -379.71051 0 759500 -379.91125 -379.91125 685.85445 902.58775 752.68718 402.28842 -379.91125 0 759600 -379.94424 -379.94424 24.632355 65.533148 -37.036861 45.400778 -379.94424 0 759700 -379.94527 -379.94527 -17.664681 -6.2860439 -35.068416 -11.639582 -379.94527 0 759800 -379.94532 -379.94532 0.080563202 -0.20531341 0.62371204 -0.17670902 -379.94532 0 759900 -379.94532 -379.94532 -0.0085953166 0.092825306 -0.062536083 -0.056075173 -379.94532 0 760000 -379.94532 -379.94532 3.5404004e-05 0.00026503591 0.00020595992 -0.00036478382 -379.94532 0 760100 -379.94532 -379.94532 -6.0031914e-08 -4.755412e-08 -1.7922811e-07 4.6686489e-08 -379.94532 0 760200 -379.94532 -379.94532 9.9751705e-10 2.6874141e-10 1.0123513e-09 1.7114584e-09 -379.94532 0 760225 -379.94532 -379.94532 -2.5223166e-09 -1.472213e-09 -2.1711639e-09 -3.9235728e-09 -379.94532 0 Loop time of 0.655506 on 1 procs for 739 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.710510987 -379.945322813 -379.945322813 Force two-norm initial, final = 5.65498 6.48262e-12 Force max component initial, final = 4.23392 5.03449e-12 Final line search alpha, max atom move = 1 5.03449e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59203 | 0.59203 | 0.59203 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013053 | 0.013053 | 0.013053 | 0.0 | 1.99 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.14 Other | | 0.04937 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760225 -379.87287 -379.87287 384.40748 -441.98321 429.45246 1165.7532 -379.87287 0 760300 -379.9219 -379.9219 -194.60513 -299.46785 -121.54215 -162.80538 -379.9219 0 760400 -379.92416 -379.92416 41.591591 -33.081108 98.8303 59.025583 -379.92416 0 760500 -379.92452 -379.92452 -0.72331642 0.020718831 -1.154076 -1.0365921 -379.92452 0 760600 -379.92452 -379.92452 0.074000169 0.075818183 0.081146545 0.065035781 -379.92452 0 760700 -379.92452 -379.92452 0.0036965685 0.0041564255 0.0029320511 0.004001229 -379.92452 0 760728 -379.92452 -379.92452 0.00081389214 0.0012915115 0.00054375497 0.00060640994 -379.92452 0 Loop time of 0.445063 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.872869821 -379.924517387 -379.924517387 Force two-norm initial, final = 1.94541 1.9732e-06 Force max component initial, final = 1.50065 1.66544e-06 Final line search alpha, max atom move = 1 1.66544e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40098 | 0.40098 | 0.40098 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088794 | 0.0088794 | 0.0088794 | 0.0 | 2.00 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.03459 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760728 -379.42588 -379.42588 1370.7062 1192.4325 665.1204 2254.5655 -379.42588 0 760800 -379.62589 -379.62589 -143.53104 -96.237513 -273.20287 -61.152752 -379.62589 0 760900 -379.63044 -379.63044 17.58391 22.86932 13.349292 16.533118 -379.63044 0 761000 -379.63087 -379.63087 -0.13879269 -1.2361543 -0.13015251 0.94992878 -379.63087 0 761100 -379.63087 -379.63087 -6.7701448e-05 -0.00029393179 0.0017680186 -0.0016771911 -379.63087 0 761200 -379.63087 -379.63087 3.5672052e-08 1.0698498e-07 -1.5064647e-08 1.5095819e-08 -379.63087 0 761266 -379.63087 -379.63087 3.6427081e-09 -3.2008391e-09 1.3127914e-08 1.0010497e-09 -379.63087 0 Loop time of 0.476723 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.425883713 -379.630868795 -379.630868795 Force two-norm initial, final = 4.0318 2.15527e-11 Force max component initial, final = 2.90585 1.69479e-11 Final line search alpha, max atom move = 1 1.69479e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43123 | 0.43123 | 0.43123 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094054 | 0.0094054 | 0.0094054 | 0.0 | 1.97 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.12 Other | | 0.03543 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761266 -379.34039 -379.34039 287.84458 -221.05512 193.25298 891.33586 -379.34039 0 761300 -379.52635 -379.52635 154.1129 453.74177 193.37944 -184.78249 -379.52635 0 761400 -379.55024 -379.55024 -29.682511 -133.55085 74.05632 -29.553003 -379.55024 0 761500 -379.55056 -379.55056 11.208377 17.515109 10.363821 5.7462021 -379.55056 0 761600 -379.55056 -379.55056 0.13001293 -0.48262824 0.07532558 0.79734146 -379.55056 0 761700 -379.55056 -379.55056 -3.1813575e-05 -1.0071623e-05 -0.00010562562 2.025652e-05 -379.55056 0 761800 -379.55056 -379.55056 -4.0709035e-08 -9.1409541e-08 1.5575872e-07 -1.8647629e-07 -379.55056 0 761900 -379.55056 -379.55056 1.5084716e-09 2.5268016e-09 2.0505038e-09 -5.1890521e-11 -379.55056 0 761935 -379.55056 -379.55056 -3.3130459e-09 -2.6528276e-09 -2.8466157e-09 -4.4396944e-09 -379.55056 0 Loop time of 0.618566 on 1 procs for 669 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.340394962 -379.550562496 -379.550562496 Force two-norm initial, final = 2.35852 7.9789e-12 Force max component initial, final = 1.15057 5.72886e-12 Final line search alpha, max atom move = 1 5.72886e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55752 | 0.55752 | 0.55752 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012147 | 0.012147 | 0.012147 | 0.0 | 1.96 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.13 Other | | 0.04797 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761935 -379.50821 -379.50821 -403.11164 -770.52774 -213.86797 -224.93922 -379.50821 0 762000 -379.66791 -379.66791 129.01059 3.2870115 183.62681 200.11795 -379.66791 0 762100 -379.67114 -379.67114 -5.8589272 -22.264101 2.897995 1.7893248 -379.67114 0 762200 -379.67134 -379.67134 -1.3145142 -13.130386 5.2077187 3.9791247 -379.67134 0 762300 -379.67135 -379.67135 -0.087384376 -0.14345962 -0.19428888 0.075595366 -379.67135 0 762400 -379.67135 -379.67135 3.6754929e-05 0.0011227655 -0.0015704521 0.00055795139 -379.67135 0 762500 -379.67135 -379.67135 3.3259616e-06 2.476414e-05 -0.00011160196 9.6815705e-05 -379.67135 0 762600 -379.67135 -379.67135 -1.19468e-07 -1.5823455e-07 -9.184302e-08 -1.0832644e-07 -379.67135 0 762700 -379.67135 -379.67135 1.6333622e-08 2.1608998e-08 5.0049551e-10 2.6891373e-08 -379.67135 0 762725 -379.67135 -379.67135 6.0622791e-10 1.0064804e-09 -9.7222537e-10 1.7844287e-09 -379.67135 0 Loop time of 0.719996 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.508214241 -379.671347951 -379.671347951 Force two-norm initial, final = 2.11433 3.72596e-12 Force max component initial, final = 0.994095 2.30087e-12 Final line search alpha, max atom move = 1 2.30087e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65161 | 0.65161 | 0.65161 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 1.94 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.13 Other | | 0.05332 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762725 -379.77607 -379.77607 -1277.8362 -2015.3861 -432.54472 -1385.5778 -379.77607 0 762800 -379.95557 -379.95557 -5.0344163 17.636379 -34.533355 1.793727 -379.95557 0 762900 -379.95578 -379.95578 -2.680563 -4.1267106 3.2289503 -7.1439288 -379.95578 0 763000 -379.95578 -379.95578 -0.089145074 0.71212158 -1.4315181 0.45196129 -379.95578 0 763100 -379.95578 -379.95578 0.044031006 -0.15648526 -0.015936354 0.30451463 -379.95578 0 763200 -379.95578 -379.95578 -0.00026244263 -0.00021488887 -0.00020237007 -0.00037006894 -379.95578 0 763300 -379.95578 -379.95578 7.4692033e-09 1.6181104e-08 3.4304726e-09 2.7960335e-09 -379.95578 0 763359 -379.95578 -379.95578 -2.6772256e-09 -3.3737296e-09 -2.4856822e-09 -2.1722651e-09 -379.95578 0 Loop time of 0.564514 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.776071458 -379.955784539 -379.955784539 Force two-norm initial, final = 3.61485 6.59466e-12 Force max component initial, final = 2.5985 4.34233e-12 Final line search alpha, max atom move = 1 4.34233e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51148 | 0.51148 | 0.51148 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010882 | 0.010882 | 0.010882 | 0.0 | 1.93 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.12 Other | | 0.04135 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763359 -380.20761 -380.20761 -1387.8544 -1699.0179 -697.59539 -1766.9498 -380.20761 0 763400 -380.3736 -380.3736 -306.40514 -809.44514 -233.59669 123.82643 -380.3736 0 763500 -380.3837 -380.3837 -1.7649596 17.293911 -0.35334717 -22.235442 -380.3837 0 763600 -380.38373 -380.38373 -1.2789281 0.47152165 -0.35590906 -3.9523969 -380.38373 0 763700 -380.38373 -380.38373 -0.35582795 -0.47400314 -0.42271655 -0.17076415 -380.38373 0 763800 -380.38373 -380.38373 -0.00088124021 -0.0011933838 0.00050333699 -0.0019536738 -380.38373 0 763900 -380.38373 -380.38373 -1.6467443e-06 -1.7447194e-06 -1.7201971e-06 -1.4753164e-06 -380.38373 0 763927 -380.38373 -380.38373 2.0221324e-07 2.4307729e-07 1.9674781e-07 1.6681462e-07 -380.38373 0 Loop time of 0.521507 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.207614488 -380.383734323 -380.383734323 Force two-norm initial, final = 3.56081 5.28617e-10 Force max component initial, final = 2.27158 3.11248e-10 Final line search alpha, max atom move = 1 3.11248e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47138 | 0.47138 | 0.47138 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010238 | 0.010238 | 0.010238 | 0.0 | 1.96 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.12 Other | | 0.03914 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763927 -380.71358 -380.71358 -2001.0057 -2642.2451 -1027.0141 -2333.758 -380.71358 0 764000 -380.9152 -380.9152 -386.58896 -446.14629 -480.99651 -232.62407 -380.9152 0 764100 -380.92852 -380.92852 -12.384507 -31.169327 -0.82128786 -5.1629069 -380.92852 0 764200 -380.92852 -380.92852 -0.58320684 -0.066164028 -1.5558193 -0.12763717 -380.92852 0 764300 -380.92853 -380.92853 0.00097933902 -0.0089751274 0.0085839481 0.0033291964 -380.92853 0 764400 -380.92853 -380.92853 -0.0051011074 -0.0080639766 -0.0014296909 -0.0058096548 -380.92853 0 764500 -380.92853 -380.92853 -0.0004621248 -0.00051798199 -0.0003595616 -0.00050883079 -380.92853 0 764600 -380.92853 -380.92853 -5.6859695e-05 -5.6689903e-06 -8.0197581e-05 -8.4712514e-05 -380.92853 0 764693 -380.92853 -380.92853 -7.3810144e-07 -3.8226837e-07 -8.8516618e-07 -9.4686976e-07 -380.92853 0 Loop time of 0.680355 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.713581133 -380.928525093 -380.928525093 Force two-norm initial, final = 4.85696 1.72807e-09 Force max component initial, final = 3.38172 1.21104e-09 Final line search alpha, max atom move = 1 1.21104e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61611 | 0.61611 | 0.61611 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0134 | 0.0134 | 0.0134 | 0.0 | 1.97 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.13 Other | | 0.04985 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764693 -381.30749 -381.30749 -1749.0564 -2152.494 -998.92158 -2095.7538 -381.30749 0 764700 -381.43271 -381.43271 80.756188 -3.7243617 108.97913 137.0138 -381.43271 0 764800 -381.57279 -381.57279 74.157214 -88.424779 124.83594 186.06048 -381.57279 0 764900 -381.5761 -381.5761 19.371216 32.10472 53.509528 -27.500599 -381.5761 0 765000 -381.57648 -381.57648 -0.38791287 -1.1102797 -0.75470948 0.70125063 -381.57648 0 765100 -381.57649 -381.57649 -0.21448508 0.077523674 -0.86689367 0.14591475 -381.57649 0 765200 -381.57649 -381.57649 -0.00016423761 -0.00075985878 0.0016798146 -0.0014126687 -381.57649 0 765300 -381.57649 -381.57649 1.7965703e-06 3.7596956e-06 -4.8300689e-06 6.4600842e-06 -381.57649 0 765400 -381.57649 -381.57649 -8.3288901e-09 -1.7438736e-08 2.6976573e-10 -7.8177004e-09 -381.57649 0 765438 -381.57649 -381.57649 -9.0442672e-10 -1.8010073e-09 -2.2778607e-09 1.3655878e-09 -381.57649 0 Loop time of 0.727724 on 1 procs for 745 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.307485747 -381.576490637 -381.576490637 Force two-norm initial, final = 4.13361 6.70603e-12 Force max component initial, final = 2.73872 2.88144e-12 Final line search alpha, max atom move = 1 2.88144e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61872 | 0.61872 | 0.61872 | 0.0 | 85.02 Neigh | 0.036904 | 0.036904 | 0.036904 | 0.0 | 5.07 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 2.08 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.11 Other | | 0.05601 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765438 -381.899 -381.899 -1969.394 -2457.5074 -1219.7937 -2230.8811 -381.899 0 765500 -382.20288 -382.20288 -104.35737 -475.81364 272.38253 -109.641 -382.20288 0 765600 -384.75853 -384.75853 -41.588477 -11.020743 -174.89226 61.147573 -384.75853 0 765700 -384.80542 -384.80542 -36.710069 -97.448341 -7.6073325 -5.0745334 -384.80542 0 765800 -384.8057 -384.8057 -0.97874573 0.0018346361 -0.54075178 -2.39732 -384.8057 0 765900 -384.8057 -384.8057 0.0020577644 0.068251785 -0.13970746 0.077628969 -384.8057 0 765970 -384.8057 -384.8057 -0.0093265084 -0.0081673928 -0.010758037 -0.0090540959 -384.8057 0 Loop time of 0.50367 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.898997913 -384.80570048 -384.80570048 Force two-norm initial, final = 4.53113 2.28953e-05 Force max component initial, final = 3.10642 1.32209e-05 Final line search alpha, max atom move = 1 1.32209e-05 Iterations, force evaluations = 532 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45068 | 0.45068 | 0.45068 | 0.0 | 89.48 Neigh | 0.0035625 | 0.0035625 | 0.0035625 | 0.0 | 0.71 Comm | 0.0098193 | 0.0098193 | 0.0098193 | 0.0 | 1.95 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.12 Other | | 0.03888 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 15360 ave 15360 max 15360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15360 Ave neighs/atom = 132.414 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765970 -385.05963 -385.05963 -1811.6348 -2476.8448 -1292.8545 -1665.2051 -385.05963 0 766000 -385.13406 -385.13406 24.342851 -92.040614 93.446017 71.623149 -385.13406 0 766100 -385.13802 -385.13802 -1.0068483 0.63309744 -2.3001232 -1.3535192 -385.13802 0 766200 -385.13804 -385.13804 -2.2257288 -1.2975965 -3.3282991 -2.0512907 -385.13804 0 766300 -385.13804 -385.13804 -1.049716 -0.20804797 -1.3145872 -1.6265129 -385.13804 0 766400 -385.13804 -385.13804 -0.0096070589 -0.015562312 0.072482365 -0.085741229 -385.13804 0 766500 -385.13804 -385.13804 1.9205937e-07 -1.8475374e-07 2.2679953e-07 5.3413231e-07 -385.13804 0 766600 -385.13804 -385.13804 -4.407893e-09 -4.4755656e-09 -6.75271e-09 -1.9954032e-09 -385.13804 0 766632 -385.13804 -385.13804 -1.4917574e-09 -1.5050887e-09 -1.1568867e-09 -1.8132967e-09 -385.13804 0 Loop time of 0.609844 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.059625529 -385.138044068 -385.138044068 Force two-norm initial, final = 4.08906 3.54086e-12 Force max component initial, final = 3.05226 2.23039e-12 Final line search alpha, max atom move = 1 2.23039e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55276 | 0.55276 | 0.55276 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011653 | 0.011653 | 0.011653 | 0.0 | 1.91 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.12 Other | | 0.04458 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15172 ave 15172 max 15172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15172 Ave neighs/atom = 130.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766632 -385.24987 -385.24987 -1524.9999 -1963.0339 -831.47222 -1780.4934 -385.24987 0 766700 -385.30755 -385.30755 -78.05798 -195.46338 -59.038099 20.327538 -385.30755 0 766800 -385.30791 -385.30791 -1.8095457 -1.6745185 -1.4065161 -2.3476024 -385.30791 0 766900 -385.30792 -385.30792 -0.22902908 -0.16454744 -0.22622214 -0.29631766 -385.30792 0 767000 -385.30792 -385.30792 -0.01233675 -0.0056454579 -0.014586529 -0.016778264 -385.30792 0 767100 -385.30792 -385.30792 2.3467864e-06 3.2621066e-06 8.469372e-07 2.9313154e-06 -385.30792 0 767177 -385.30792 -385.30792 1.2675275e-08 3.8342589e-08 -1.1053681e-08 1.0736917e-08 -385.30792 0 Loop time of 0.497696 on 1 procs for 545 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.249865038 -385.307918184 -385.307918184 Force two-norm initial, final = 3.48735 5.09312e-11 Force max component initial, final = 2.4127 4.70582e-11 Final line search alpha, max atom move = 1 4.70582e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4521 | 0.4521 | 0.4521 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096493 | 0.0096493 | 0.0096493 | 0.0 | 1.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.11 Other | | 0.03529 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15152 ave 15152 max 15152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15152 Ave neighs/atom = 130.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767177 -385.37827 -385.37827 -889.59769 -968.08302 -385.92291 -1314.7871 -385.37827 0 767200 -385.42901 -385.42901 -19.561891 -30.10352 -100.12847 71.546317 -385.42901 0 767300 -385.43202 -385.43202 0.93314073 -0.72523489 4.9576778 -1.4330208 -385.43202 0 767400 -385.43206 -385.43206 0.1268992 0.07422163 -1.9551884e-05 0.30649553 -385.43206 0 767500 -385.43206 -385.43206 0.19747357 0.25353706 0.16351685 0.17536681 -385.43206 0 767600 -385.43206 -385.43206 -0.00016466755 0.0010062608 -0.0011202459 -0.00038001756 -385.43206 0 767654 -385.43206 -385.43206 -2.2019599e-06 -6.0237056e-06 3.0768734e-06 -3.6590475e-06 -385.43206 0 Loop time of 0.428091 on 1 procs for 477 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.378269066 -385.432057194 -385.432057194 Force two-norm initial, final = 2.17271 9.93417e-09 Force max component initial, final = 1.61171 7.36925e-09 Final line search alpha, max atom move = 1 7.36925e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38647 | 0.38647 | 0.38647 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096552 | 0.0096552 | 0.0096552 | 0.0 | 2.26 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.12 Other | | 0.03133 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767654 -385.5413 -385.5413 -830.86858 -469.01151 -393.92241 -1629.6718 -385.5413 0 767700 -385.63463 -385.63463 216.29651 161.25442 67.642435 419.99266 -385.63463 0 767800 -385.63641 -385.63641 -2.9011288 -5.7046632 -12.781261 9.782538 -385.63641 0 767900 -385.63642 -385.63642 0.035971936 -0.35966675 -0.33412159 0.80170415 -385.63642 0 768000 -385.63642 -385.63642 -0.61938347 -0.29030888 -0.47387081 -1.0939707 -385.63642 0 768100 -385.63642 -385.63642 -0.0038144797 0.0079054597 0.013532667 -0.032881566 -385.63642 0 768200 -385.63642 -385.63642 0.0001241868 -0.00026548485 0.00017134378 0.00046670146 -385.63642 0 768273 -385.63642 -385.63642 -8.5709944e-06 6.1990572e-06 -1.0355553e-05 -2.1556487e-05 -385.63642 0 Loop time of 0.567931 on 1 procs for 619 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.541299625 -385.636421625 -385.636421625 Force two-norm initial, final = 2.2637 3.02877e-08 Force max component initial, final = 1.99292 2.63957e-08 Final line search alpha, max atom move = 1 2.63957e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50439 | 0.50439 | 0.50439 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010854 | 0.010854 | 0.010854 | 0.0 | 1.91 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.12 Other | | 0.05193 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768273 -385.85245 -385.85245 -1188.6912 -231.16598 -376.32472 -2958.5828 -385.85245 0 768300 -386.06651 -386.06651 -163.26158 -463.19723 28.999896 -55.587423 -386.06651 0 768400 -386.11297 -386.11297 -1.1141815 -5.4503588 -8.4026862 10.510501 -386.11297 0 768500 -386.11325 -386.11325 -0.019881475 -0.23232974 0.29080589 -0.11812057 -386.11325 0 768600 -386.11325 -386.11325 0.00065472453 8.8230618e-06 -0.0002537598 0.0022091103 -386.11325 0 768641 -386.11325 -386.11325 -0.0065316246 -0.0073472745 -0.0057747771 -0.0064728222 -386.11325 0 Loop time of 0.366731 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.852445565 -386.113250116 -386.113250116 Force two-norm initial, final = 3.76801 1.37966e-05 Force max component initial, final = 3.60275 8.86339e-06 Final line search alpha, max atom move = 1 8.86339e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3179 | 0.3179 | 0.3179 | 0.0 | 86.69 Neigh | 0.016441 | 0.016441 | 0.016441 | 0.0 | 4.48 Comm | 0.007426 | 0.007426 | 0.007426 | 0.0 | 2.02 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.11 Other | | 0.02448 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15392 ave 15392 max 15392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15392 Ave neighs/atom = 132.69 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768641 -386.37146 -386.37146 -602.36747 1545.526 -348.83937 -3003.789 -386.37146 0 768700 -386.92619 -386.92619 -44.179949 263.963 -39.956054 -356.54679 -386.92619 0 768800 -386.97184 -386.97184 -81.909514 -73.967512 -29.430077 -142.33095 -386.97184 0 768900 -386.97229 -386.97229 -0.88390884 -2.3918079 -0.19287975 -0.067038906 -386.97229 0 769000 -386.97229 -386.97229 -0.0077247625 -0.011886247 0.0063141835 -0.017602224 -386.97229 0 769004 -386.97229 -386.97229 0.032276761 0.041368059 0.021737215 0.033725008 -386.97229 0 Loop time of 0.344582 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.371460937 -386.972294169 -386.972294169 Force two-norm initial, final = 4.27277 7.34163e-05 Force max component initial, final = 3.63165 4.90954e-05 Final line search alpha, max atom move = 1 4.90954e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31206 | 0.31206 | 0.31206 | 0.0 | 90.56 Neigh | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.12 Comm | 0.0065777 | 0.0065777 | 0.0065777 | 0.0 | 1.91 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.11 Other | | 0.02505 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769004 -387.28357 -387.28357 -542.60474 1123.1446 -23.069762 -2727.8891 -387.28357 0 769100 -387.68958 -387.68958 -67.903949 -108.87969 -40.698315 -54.133844 -387.68958 0 769200 -387.68964 -387.68964 -0.0087813935 -0.0037650754 0.012839093 -0.035418198 -387.68964 0 769255 -387.68964 -387.68964 0.0003116858 0.00032612516 0.0022654312 -0.0016564989 -387.68964 0 Loop time of 0.243728 on 1 procs for 251 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.283566062 -387.689638257 -387.689638257 Force two-norm initial, final = 3.92402 3.85739e-06 Force max component initial, final = 3.2612 2.70268e-06 Final line search alpha, max atom move = 1 2.70268e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22273 | 0.22273 | 0.22273 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004328 | 0.004328 | 0.004328 | 0.0 | 1.78 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.11 Other | | 0.01637 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15728 ave 15728 max 15728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15728 Ave neighs/atom = 135.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769255 -386.54936 -386.54936 2040.8762 2743.2912 966.07134 2413.2661 -386.54936 0 769300 -386.86492 -386.86492 25.290835 31.569115 -13.633523 57.936914 -386.86492 0 769400 -386.86533 -386.86533 -0.75766842 0.27266601 -1.3463717 -1.1992995 -386.86533 0 769500 -386.86533 -386.86533 -0.0053427759 -0.0072469342 -0.0048144742 -0.0039669194 -386.86533 0 769598 -386.86533 -386.86533 1.008295e-05 5.6973736e-05 3.5058369e-06 -3.0230722e-05 -386.86533 0 Loop time of 0.316484 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.549361992 -386.865332103 -386.865332103 Force two-norm initial, final = 4.82624 8.15729e-08 Force max component initial, final = 3.27144 6.81988e-08 Final line search alpha, max atom move = 1 6.81988e-08 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28749 | 0.28749 | 0.28749 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058489 | 0.0058489 | 0.0058489 | 0.0 | 1.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.12 Other | | 0.02269 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 15788 ave 15788 max 15788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15788 Ave neighs/atom = 136.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769598 -384.35322 -384.35322 6108.2518 7456.0606 2616.8428 8251.8519 -384.35322 0 769600 -384.40026 -384.40026 -174.96994 -561.04355 1371.5376 -1335.4039 -384.40026 0 769700 -385.10294 -385.10294 9.7354314 18.033003 58.091762 -46.918471 -385.10294 0 769800 -385.10439 -385.10439 -9.5090299 -2.6929591 -18.099508 -7.7346221 -385.10439 0 769900 -385.10439 -385.10439 1.1001597 1.1731694 0.77105208 1.3562577 -385.10439 0 770000 -385.10439 -385.10439 -0.12366008 -0.18995655 -0.076566693 -0.10445698 -385.10439 0 770053 -385.10439 -385.10439 -0.00018320059 0.00045457346 -0.00083629417 -0.00016788105 -385.10439 0 Loop time of 0.421712 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.353222049 -385.104393552 -385.104393552 Force two-norm initial, final = 13.9403 1.66176e-06 Force max component initial, final = 9.86402 1.00897e-06 Final line search alpha, max atom move = 1 1.00897e-06 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37337 | 0.37337 | 0.37337 | 0.0 | 88.54 Neigh | 0.010154 | 0.010154 | 0.010154 | 0.0 | 2.41 Comm | 0.0083365 | 0.0083365 | 0.0083365 | 0.0 | 1.98 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.11 Other | | 0.02928 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15812 ave 15812 max 15812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15812 Ave neighs/atom = 136.31 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770053 -382.59691 -382.59691 6384.4647 5428.2581 2464.7076 11260.428 -382.59691 0 770100 -383.61212 -383.61212 161.49308 166.38074 177.55692 140.54156 -383.61212 0 770200 -383.66138 -383.66138 -10.40257 -23.757038 -11.347442 3.8967698 -383.66138 0 770300 -383.66721 -383.66721 -36.13217 29.112027 -221.31484 83.806302 -383.66721 0 770400 -383.69694 -383.69694 -12.605523 -23.901248 4.6235266 -18.538849 -383.69694 0 770500 -383.6975 -383.6975 -5.4027838 -4.6976015 21.32798 -32.83873 -383.6975 0 770600 -383.69752 -383.69752 -0.36448952 0.56364038 -0.69367665 -0.96343228 -383.69752 0 770700 -383.69753 -383.69753 -0.10051105 -0.098012666 -0.26390926 0.06038879 -383.69753 0 770800 -383.69753 -383.69753 -1.4087592e-05 4.9579253e-05 -0.00010386696 1.2024927e-05 -383.69753 0 770900 -383.69753 -383.69753 1.8129566e-07 6.9673781e-07 -6.8629046e-08 -8.4221795e-08 -383.69753 0 770964 -383.69753 -383.69753 -1.1205017e-08 -8.3876596e-09 -1.3697351e-08 -1.1530042e-08 -383.69753 0 Loop time of 0.831833 on 1 procs for 911 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.596905785 -383.697525622 -383.697525622 Force two-norm initial, final = 15.6911 2.49077e-11 Force max component initial, final = 13.5681 1.6838e-11 Final line search alpha, max atom move = 1 1.6838e-11 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75003 | 0.75003 | 0.75003 | 0.0 | 90.17 Neigh | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.10 Comm | 0.015811 | 0.015811 | 0.015811 | 0.0 | 1.90 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.12 Other | | 0.06396 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770964 -382.55637 -382.55637 4095.9703 2343.0252 1437.1441 8507.7417 -382.55637 0 771000 -382.88377 -382.88377 -16.86308 -2.3294915 51.774532 -100.03428 -382.88377 0 771100 -382.91295 -382.91295 -10.197102 -14.582338 64.837372 -80.846339 -382.91295 0 771200 -382.9135 -382.9135 1.9262102 1.722699 2.5011447 1.554787 -382.9135 0 771300 -382.9135 -382.9135 0.43781141 0.0085323296 0.44963086 0.85527104 -382.9135 0 771400 -382.9135 -382.9135 -0.034564301 -0.017664229 -0.018890808 -0.067137865 -382.9135 0 771500 -382.9135 -382.9135 -8.578228e-05 -0.0004073042 0.00018441319 -3.4455832e-05 -382.9135 0 771519 -382.9135 -382.9135 9.8948576e-05 0.00016669921 0.00012168391 8.4626042e-06 -382.9135 0 Loop time of 0.526101 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.556367734 -382.913504235 -382.913504235 Force two-norm initial, final = 11.1453 2.79811e-07 Force max component initial, final = 10.4442 2.06483e-07 Final line search alpha, max atom move = 1 2.06483e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46022 | 0.46022 | 0.46022 | 0.0 | 87.48 Neigh | 0.01585 | 0.01585 | 0.01585 | 0.0 | 3.01 Comm | 0.011197 | 0.011197 | 0.011197 | 0.0 | 2.13 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.12 Other | | 0.03807 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15068 ave 15068 max 15068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15068 Ave neighs/atom = 129.897 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771519 -382.17322 -382.17322 3899.9959 2478.631 1381.4223 7839.9342 -382.17322 0 771600 -382.46117 -382.46117 185.12075 -74.205284 154.08839 475.47915 -382.46117 0 771700 -382.46276 -382.46276 -3.3147259 -9.0658797 6.7030034 -7.5813016 -382.46276 0 771800 -382.46281 -382.46281 -0.15846802 -0.30500483 0.053820896 -0.22422013 -382.46281 0 771900 -382.46281 -382.46281 -0.002699001 0.033319093 -0.002436276 -0.038979821 -382.46281 0 772000 -382.46281 -382.46281 1.0562377e-05 -0.00017194557 9.2080647e-05 0.00011155205 -382.46281 0 772100 -382.46281 -382.46281 1.2878742e-05 1.1290644e-05 2.2304457e-05 5.0411242e-06 -382.46281 0 772200 -382.46281 -382.46281 -1.1610088e-07 -2.1226998e-07 -1.7373884e-09 -1.3429529e-07 -382.46281 0 772256 -382.46281 -382.46281 -8.3127354e-10 -1.6331654e-09 -1.1170015e-10 -7.4895509e-10 -382.46281 0 Loop time of 0.6902 on 1 procs for 737 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.173217745 -382.46281334 -382.46281334 Force two-norm initial, final = 10.4469 3.52797e-12 Force max component initial, final = 9.70195 2.03878e-12 Final line search alpha, max atom move = 1 2.03878e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60894 | 0.60894 | 0.60894 | 0.0 | 88.23 Neigh | 0.015629 | 0.015629 | 0.015629 | 0.0 | 2.26 Comm | 0.013795 | 0.013795 | 0.013795 | 0.0 | 2.00 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.20 Other | | 0.05031 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772256 -382.02963 -382.02963 3018.4781 1900.7938 1255.6486 5898.9918 -382.02963 0 772300 -382.18257 -382.18257 -948.75309 -850.51888 -706.05655 -1289.6838 -382.18257 0 772400 -382.22635 -382.22635 -74.136189 106.83738 -148.54183 -180.70412 -382.22635 0 772500 -382.22769 -382.22769 5.1047233 12.934019 7.8312001 -5.4510493 -382.22769 0 772600 -382.22771 -382.22771 -1.5532629 -3.5871146 -2.1348884 1.0622144 -382.22771 0 772700 -382.22771 -382.22771 -0.22210121 -0.23153279 -0.30002858 -0.13474227 -382.22771 0 772800 -382.22771 -382.22771 -0.0015685652 -0.00085003519 -0.0017771846 -0.0020784757 -382.22771 0 772836 -382.22771 -382.22771 -0.00021038524 -0.00022056433 -0.00025347895 -0.00015711245 -382.22771 0 Loop time of 0.574384 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.029627575 -382.227708199 -382.227708199 Force two-norm initial, final = 7.96718 4.76578e-07 Force max component initial, final = 7.35758 3.18578e-07 Final line search alpha, max atom move = 1 3.18578e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48988 | 0.48988 | 0.48988 | 0.0 | 85.29 Neigh | 0.031382 | 0.031382 | 0.031382 | 0.0 | 5.46 Comm | 0.01206 | 0.01206 | 0.01206 | 0.0 | 2.10 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.11 Other | | 0.04032 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 15044 ave 15044 max 15044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15044 Ave neighs/atom = 129.69 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772836 -381.88656 -381.88656 2764.0523 3017.2498 924.64786 4350.2592 -381.88656 0 772900 -381.99798 -381.99798 -72.361741 -68.388782 -61.921475 -86.774965 -381.99798 0 773000 -382.00479 -382.00479 -24.901335 -30.358794 -17.386492 -26.95872 -382.00479 0 773100 -382.00496 -382.00496 0.57307643 -0.65638543 0.56118712 1.8144276 -382.00496 0 773200 -382.00496 -382.00496 0.063919804 0.17826618 -0.029488853 0.04298209 -382.00496 0 773300 -382.00496 -382.00496 0.0082680413 -0.0057949876 0.020755144 0.0098439671 -382.00496 0 773400 -382.00496 -382.00496 5.3337575e-06 1.0881376e-05 1.2001856e-05 -6.8819596e-06 -382.00496 0 773500 -382.00496 -382.00496 1.0468323e-06 1.991945e-06 6.3806451e-07 5.1048752e-07 -382.00496 0 773572 -382.00496 -382.00496 -4.7698905e-09 -1.9846795e-09 -9.0640709e-09 -3.2609211e-09 -382.00496 0 Loop time of 0.660241 on 1 procs for 736 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.88655665 -382.004960299 -382.004960299 Force two-norm initial, final = 6.80516 1.81088e-11 Force max component initial, final = 5.46755 1.14652e-11 Final line search alpha, max atom move = 1 1.14652e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5926 | 0.5926 | 0.5926 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 2.08 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.19 Other | | 0.05249 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773572 -381.53481 -381.53481 1932.1433 2334.896 748.63421 2712.8998 -381.53481 0 773600 -381.60814 -381.60814 144.04152 -436.13126 665.52489 202.73094 -381.60814 0 773700 -381.63731 -381.63731 -28.045578 -80.184637 -3.475434 -0.47666234 -381.63731 0 773800 -381.63771 -381.63771 0.43396149 -0.20845342 0.22038331 1.2899546 -381.63771 0 773900 -381.63771 -381.63771 0.0018551653 -0.12431929 0.093210265 0.036674524 -381.63771 0 774000 -381.63771 -381.63771 0.0016638567 0.0020646073 0.00069471557 0.0022322471 -381.63771 0 774100 -381.63771 -381.63771 6.098439e-08 8.0263746e-08 5.4919994e-09 9.7197424e-08 -381.63771 0 774190 -381.63771 -381.63771 1.4127469e-09 1.444917e-09 1.3603757e-09 1.4329481e-09 -381.63771 0 Loop time of 0.543541 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.534810423 -381.637708512 -381.637708512 Force two-norm initial, final = 4.68249 3.75228e-12 Force max component initial, final = 3.43096 1.83459e-12 Final line search alpha, max atom move = 1 1.83459e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49044 | 0.49044 | 0.49044 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010961 | 0.010961 | 0.010961 | 0.0 | 2.02 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.12 Other | | 0.0414 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774190 -380.92427 -380.92427 2322.3592 3090.3555 1118.4163 2758.3057 -380.92427 0 774200 -381.03411 -381.03411 1963.7936 1340.7911 2568.1083 1982.4815 -381.03411 0 774300 -381.08004 -381.08004 174.64434 242.04654 153.36767 128.51882 -381.08004 0 774400 -381.08155 -381.08155 0.37897187 8.3705589 -0.87804797 -6.3555953 -381.08155 0 774500 -381.08155 -381.08155 -0.026627662 -0.090438998 0.043374553 -0.032818542 -381.08155 0 774600 -381.08155 -381.08155 -1.7401661e-05 8.2929601e-05 -4.4713788e-06 -0.00013066321 -381.08155 0 774689 -381.08155 -381.08155 1.33726e-08 -9.963594e-09 3.9223442e-08 1.0857953e-08 -381.08155 0 Loop time of 0.455908 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.924265842 -381.081554032 -381.081554032 Force two-norm initial, final = 5.60174 4.84243e-10 Force max component initial, final = 3.92722 2.15396e-10 Final line search alpha, max atom move = 1 2.15396e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41233 | 0.41233 | 0.41233 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093853 | 0.0093853 | 0.0093853 | 0.0 | 2.06 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.12 Other | | 0.03357 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774689 -380.23043 -380.23043 2731.3161 3477.3133 1259.5615 3457.0734 -380.23043 0 774700 -380.4157 -380.4157 -216.98775 618.38436 -1363.4192 94.071587 -380.4157 0 774800 -380.46642 -380.46642 -41.042387 -67.477788 -30.175894 -25.47348 -380.46642 0 774900 -380.4679 -380.4679 -11.743198 -32.905414 -9.1766193 6.852439 -380.4679 0 775000 -380.46797 -380.46797 0.1951934 0.43648246 -0.16852814 0.31762589 -380.46797 0 775100 -380.46797 -380.46797 4.8606912e-05 0.0026557283 -0.00037232555 -0.002137582 -380.46797 0 775200 -380.46797 -380.46797 8.6835635e-06 1.2241695e-05 5.4993138e-06 8.3096816e-06 -380.46797 0 775285 -380.46797 -380.46797 1.6701276e-09 2.3108342e-09 -2.1414746e-09 4.841023e-09 -380.46797 0 Loop time of 0.530878 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.230432269 -380.467974921 -380.467974921 Force two-norm initial, final = 6.74823 1.5391e-11 Force max component initial, final = 4.43984 6.19089e-12 Final line search alpha, max atom move = 1 6.19089e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47889 | 0.47889 | 0.47889 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010788 | 0.010788 | 0.010788 | 0.0 | 2.03 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.12 Other | | 0.04048 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775285 -379.68447 -379.68447 1997.0606 2071.6565 893.68531 3025.8401 -379.68447 0 775300 -379.8813 -379.8813 -105.38052 -66.967665 12.983981 -262.15789 -379.8813 0 775400 -379.91227 -379.91227 14.689174 23.755444 38.950023 -18.637945 -379.91227 0 775500 -379.91268 -379.91268 7.161868 9.0245992 4.5358731 7.9251315 -379.91268 0 775600 -379.91268 -379.91268 -0.17863287 -0.59746308 0.39888089 -0.3373164 -379.91268 0 775700 -379.91268 -379.91268 -0.0043018124 -0.00087204 0.0269677 -0.039001097 -379.91268 0 775800 -379.91268 -379.91268 -0.0015072282 -0.0019764332 -0.00061392933 -0.0019313222 -379.91268 0 775835 -379.91268 -379.91268 0.00012229794 0.00010473626 0.00012026891 0.00014188866 -379.91268 0 Loop time of 0.492611 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.684470375 -379.912684538 -379.912684538 Force two-norm initial, final = 5.31528 3.3276e-07 Force max component initial, final = 3.88382 1.82264e-07 Final line search alpha, max atom move = 1 1.82264e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43941 | 0.43941 | 0.43941 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 2.65 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.12 Other | | 0.03942 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775835 -379.32227 -379.32227 1768.4484 1850.2512 563.51708 2891.5768 -379.32227 0 775900 -379.53564 -379.53564 -7.0733996 39.389958 -67.488218 6.8780608 -379.53564 0 776000 -379.54234 -379.54234 11.748551 25.996224 69.147304 -59.897875 -379.54234 0 776100 -379.54247 -379.54247 -2.3494179 -4.5431422 0.044575299 -2.5496868 -379.54247 0 776200 -379.54248 -379.54248 0.010532172 0.17471912 -0.20618726 0.063064655 -379.54248 0 776300 -379.54248 -379.54248 5.5688043e-05 0.00018169749 -0.00012603993 0.00011140656 -379.54248 0 776400 -379.54248 -379.54248 1.416603e-06 8.267465e-07 1.7654403e-06 1.6576223e-06 -379.54248 0 776500 -379.54248 -379.54248 -8.8486074e-09 -1.0005655e-08 -1.221614e-08 -4.324027e-09 -379.54248 0 776509 -379.54248 -379.54248 1.3967009e-08 1.6960929e-08 1.4619199e-08 1.0320898e-08 -379.54248 0 Loop time of 0.588057 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.322265801 -379.542482596 -379.542482596 Force two-norm initial, final = 5.02084 3.20365e-11 Force max component initial, final = 3.72603 2.18996e-11 Final line search alpha, max atom move = 1 2.18996e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53061 | 0.53061 | 0.53061 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 2.01 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.12 Other | | 0.04478 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776509 -379.16123 -379.16123 358.73684 -39.980099 53.25196 1062.9386 -379.16123 0 776600 -379.35371 -379.35371 80.717739 227.57864 -112.22208 126.79666 -379.35371 0 776700 -379.35973 -379.35973 18.168132 26.583758 79.109259 -51.188623 -379.35973 0 776800 -379.36026 -379.36026 -3.5060503 10.534119 -13.469047 -7.5832233 -379.36026 0 776900 -379.3603 -379.3603 0.1715202 -0.27280547 1.4351972 -0.64783113 -379.3603 0 777000 -379.3603 -379.3603 0.0063613434 0.017169875 -0.0036234389 0.0055375941 -379.3603 0 777100 -379.3603 -379.3603 -0.0016068514 0.0043836678 -0.0066542199 -0.0025500021 -379.3603 0 777200 -379.3603 -379.3603 -4.9815685e-05 -6.0178999e-05 -3.6273852e-05 -5.2994203e-05 -379.3603 0 777300 -379.3603 -379.3603 -5.7428427e-08 -7.0194308e-08 -9.6720425e-09 -9.2418932e-08 -379.3603 0 777334 -379.3603 -379.3603 -3.5751952e-08 -7.4318885e-08 -2.7693789e-08 -5.2431805e-09 -379.3603 0 Loop time of 0.727734 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.161231411 -379.36029626 -379.36029626 Force two-norm initial, final = 2.4397 1.03344e-10 Force max component initial, final = 1.37329 9.60099e-11 Final line search alpha, max atom move = 1 9.60099e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65819 | 0.65819 | 0.65819 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 1.97 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.12 Other | | 0.05418 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777334 -379.25716 -379.25716 -254.18317 -717.89986 -146.66766 102.018 -379.25716 0 777400 -379.43697 -379.43697 -18.823787 -32.679277 -8.2104535 -15.581631 -379.43697 0 777500 -379.44987 -379.44987 37.109037 60.738981 12.219435 38.368695 -379.44987 0 777600 -379.45032 -379.45032 -1.9728096 3.8952674 -13.049388 3.2356912 -379.45032 0 777700 -379.45034 -379.45034 0.37902204 0.24761108 0.47761229 0.41184277 -379.45034 0 777800 -379.45034 -379.45034 0.081193682 0.1221223 0.08913448 0.032324269 -379.45034 0 777900 -379.45034 -379.45034 0.15755748 0.23905797 0.33233203 -0.098717554 -379.45034 0 778000 -379.45034 -379.45034 0.058708741 0.096546183 -0.0018757628 0.081455804 -379.45034 0 778100 -379.45034 -379.45034 -0.00032039205 0.0024328272 -0.0026181417 -0.00077586163 -379.45034 0 778200 -379.45034 -379.45034 4.4175566e-06 4.1795392e-06 3.1958229e-06 5.8773078e-06 -379.45034 0 778300 -379.45034 -379.45034 -1.8187419e-08 -3.6996456e-10 -3.9815582e-08 -1.4376711e-08 -379.45034 0 778400 -379.45034 -379.45034 -2.3519802e-09 -2.2897841e-09 -2.1098883e-09 -2.6562682e-09 -379.45034 0 778465 -379.45034 -379.45034 2.2632757e-09 4.858567e-09 6.17091e-10 1.3141691e-09 -379.45034 0 Loop time of 1.01042 on 1 procs for 1131 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.257160133 -379.450336639 -379.450336639 Force two-norm initial, final = 2.14346 6.88143e-12 Force max component initial, final = 0.927383 6.27906e-12 Final line search alpha, max atom move = 1 6.27906e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91144 | 0.91144 | 0.91144 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020143 | 0.020143 | 0.020143 | 0.0 | 1.99 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.12 Other | | 0.07735 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778465 -379.51304 -379.51304 -983.68446 -1523.1937 -405.9999 -1021.8598 -379.51304 0 778500 -379.67594 -379.67594 79.76386 59.095046 137.0323 43.164235 -379.67594 0 778600 -379.67896 -379.67896 -9.224071 -25.002692 -21.029551 18.36003 -379.67896 0 778700 -379.67904 -379.67904 1.8822749 2.3008781 10.790288 -7.4443415 -379.67904 0 778800 -379.67904 -379.67904 0.44931829 0.52806028 0.56311613 0.25677847 -379.67904 0 778900 -379.67904 -379.67904 4.8789842e-05 0.00024662801 -0.00040039206 0.00030013357 -379.67904 0 778980 -379.67904 -379.67904 -4.8956722e-05 -0.00010388685 -4.4616002e-05 1.6326815e-06 -379.67904 0 Loop time of 0.45428 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.513043583 -379.679040145 -379.679040145 Force two-norm initial, final = 2.94507 1.67369e-07 Force max component initial, final = 1.96779 1.33962e-07 Final line search alpha, max atom move = 1 1.33962e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41059 | 0.41059 | 0.41059 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00915 | 0.00915 | 0.00915 | 0.0 | 2.01 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.12 Other | | 0.03392 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778980 -379.91518 -379.91518 -1417.8246 -1938.0489 -617.66648 -1697.7584 -379.91518 0 779000 -380.07717 -380.07717 -758.57492 -516.77382 -1263.0068 -495.94416 -380.07717 0 779100 -380.08927 -380.08927 4.2464918 22.901972 4.4893574 -14.651854 -380.08927 0 779200 -380.08945 -380.08945 -2.786135 -4.0592807 -2.088767 -2.2103573 -380.08945 0 779300 -380.08946 -380.08946 -0.0062271662 -0.52669852 0.092396718 0.4156203 -380.08946 0 779400 -380.08946 -380.08946 0.0035091867 0.18845768 -0.045071696 -0.13285842 -380.08946 0 779500 -380.08946 -380.08946 0.0013479928 0.0016425969 0.0012617935 0.0011395882 -380.08946 0 779600 -380.08946 -380.08946 -2.8784093e-07 -4.5785652e-06 8.0351417e-07 2.9115282e-06 -380.08946 0 779700 -380.08946 -380.08946 7.2181185e-09 8.8236176e-09 7.1004274e-09 5.7303104e-09 -380.08946 0 779730 -380.08946 -380.08946 5.1113052e-10 1.6535065e-10 2.6094467e-09 -1.2414058e-09 -380.08946 0 Loop time of 0.651998 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.915183633 -380.089455997 -380.089455997 Force two-norm initial, final = 3.72828 5.51882e-12 Force max component initial, final = 2.4971 3.34905e-12 Final line search alpha, max atom move = 1 3.34905e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59064 | 0.59064 | 0.59064 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013002 | 0.013002 | 0.013002 | 0.0 | 1.99 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.12 Other | | 0.04743 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779730 -380.38376 -380.38376 -1819.8765 -2425.9368 -859.7252 -2173.9676 -380.38376 0 779800 -380.59043 -380.59043 484.83245 801.55585 49.371872 603.56962 -380.59043 0 779900 -380.60189 -380.60189 -14.724994 43.30491 2.6698954 -90.149786 -380.60189 0 780000 -380.60216 -380.60216 -2.5960317 -3.250434 -1.7342657 -2.8033954 -380.60216 0 780076 -380.60216 -380.60216 0.0027944592 0.0070667925 0.0018648862 -0.00054830117 -380.60216 0 Loop time of 0.306343 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.383762477 -380.602157733 -380.602157733 Force two-norm initial, final = 4.5169 1.27676e-05 Force max component initial, final = 3.11357 9.02584e-06 Final line search alpha, max atom move = 1 9.02584e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27722 | 0.27722 | 0.27722 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061293 | 0.0061293 | 0.0061293 | 0.0 | 2.00 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.12 Other | | 0.02258 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780076 -380.97987 -380.97987 -1607.7723 -1945.0587 -836.37129 -2041.8869 -380.97987 0 780100 -381.14658 -381.14658 -1113.2693 -2231.2544 -1084.7963 -23.757281 -381.14658 0 780200 -381.23838 -381.23838 -30.386854 -9.3698721 -148.18404 66.393352 -381.23838 0 780300 -381.24066 -381.24066 -12.61228 -22.008931 -20.370715 4.542805 -381.24066 0 780400 -381.24068 -381.24068 -0.34241195 0.084743752 -0.68280644 -0.42917317 -381.24068 0 780500 -381.24068 -381.24068 0.084024334 0.16218153 0.075959117 0.013932356 -381.24068 0 780600 -381.24068 -381.24068 -0.0035076723 -0.0065779518 -0.0031961681 -0.00074889702 -381.24068 0 780700 -381.24068 -381.24068 0.00089563962 0.00041235749 0.00094792088 0.0013266405 -381.24068 0 780800 -381.24068 -381.24068 1.4636249e-05 1.4084394e-05 1.482437e-05 1.4999983e-05 -381.24068 0 780900 -381.24068 -381.24068 3.033677e-09 2.1528082e-08 -2.4552519e-08 1.2125467e-08 -381.24068 0 780904 -381.24068 -381.24068 -1.0264095e-10 -1.6622267e-09 -2.1750954e-09 3.5293993e-09 -381.24068 0 Loop time of 0.782438 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.979867434 -381.240677877 -381.240677877 Force two-norm initial, final = 3.88969 7.32214e-12 Force max component initial, final = 2.6062 4.50514e-12 Final line search alpha, max atom move = 1 4.50514e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69092 | 0.69092 | 0.69092 | 0.0 | 88.30 Neigh | 0.019637 | 0.019637 | 0.019637 | 0.0 | 2.51 Comm | 0.015638 | 0.015638 | 0.015638 | 0.0 | 2.00 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.12 Other | | 0.05517 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780904 -381.66308 -381.66308 -1919.5331 -2476.5802 -1098.7632 -2183.2559 -381.66308 0 781000 -384.50165 -384.50165 1151.1434 -366.77695 2074.008 1746.1992 -384.50165 0 781100 -384.63981 -384.63981 -23.345814 -82.591096 -80.284058 92.837713 -384.63981 0 781200 -384.63989 -384.63989 0.84656163 -0.77748434 1.7452859 1.5718834 -384.63989 0 781300 -384.6399 -384.6399 -0.1035321 -0.041298138 -0.10969066 -0.15960751 -384.6399 0 781400 -384.6399 -384.6399 -0.11206398 -0.034675131 -0.15960164 -0.14191516 -384.6399 0 781474 -384.6399 -384.6399 -0.075246796 -0.089431087 -0.098096432 -0.03821287 -384.6399 0 Loop time of 0.522064 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.663076962 -384.639895849 -384.639895849 Force two-norm initial, final = 4.49274 0.000193489 Force max component initial, final = 3.13666 0.000120728 Final line search alpha, max atom move = 1 0.000120728 Iterations, force evaluations = 570 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46078 | 0.46078 | 0.46078 | 0.0 | 88.26 Neigh | 0.012458 | 0.012458 | 0.012458 | 0.0 | 2.39 Comm | 0.010552 | 0.010552 | 0.010552 | 0.0 | 2.02 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.12 Other | | 0.03756 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781474 -384.91257 -384.91257 -2153.5637 -2859.5441 -1448.0564 -2153.0906 -384.91257 0 781500 -385.03002 -385.03002 -125.41936 -184.09572 -246.66061 54.498259 -385.03002 0 781600 -385.03845 -385.03845 -32.628111 -75.36082 -21.438513 -1.085 -385.03845 0 781700 -385.03856 -385.03856 -0.54448943 -1.7544742 0.14522402 -0.024218143 -385.03856 0 781800 -385.03856 -385.03856 -0.14304972 -0.13785964 -0.43371605 0.14242654 -385.03856 0 781826 -385.03856 -385.03856 -0.00563287 -0.0066980125 -0.02283094 0.012630343 -385.03856 0 Loop time of 0.329293 on 1 procs for 352 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.912565775 -385.038558165 -385.038558165 Force two-norm initial, final = 4.85784 5.63081e-05 Force max component initial, final = 3.52855 2.8082e-05 Final line search alpha, max atom move = 1 2.8082e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29597 | 0.29597 | 0.29597 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061245 | 0.0061245 | 0.0061245 | 0.0 | 1.86 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.11 Other | | 0.02676 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15176 ave 15176 max 15176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15176 Ave neighs/atom = 130.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781826 -385.1911 -385.1911 -1455.1306 -2041.4893 -767.19937 -1556.703 -385.1911 0 781900 -385.24215 -385.24215 12.307306 34.169926 -1.8223523 4.5743438 -385.24215 0 782000 -385.24222 -385.24222 0.16553042 0.51360664 -2.8552731 2.8382577 -385.24222 0 782100 -385.24222 -385.24222 1.1248916 0.409095 1.9413995 1.0241804 -385.24222 0 782200 -385.24222 -385.24222 -0.035398842 -0.048121696 0.035027337 -0.093102167 -385.24222 0 782300 -385.24222 -385.24222 -0.0052873971 -0.0023817399 -0.0071808822 -0.0062995691 -385.24222 0 782329 -385.24222 -385.24222 5.1296885e-05 6.406067e-05 -2.0723052e-05 0.00011055304 -385.24222 0 Loop time of 0.451064 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.191103744 -385.242220792 -385.242220792 Force two-norm initial, final = 3.37037 1.89225e-07 Force max component initial, final = 2.51076 1.35787e-07 Final line search alpha, max atom move = 1 1.35787e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40849 | 0.40849 | 0.40849 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087142 | 0.0087142 | 0.0087142 | 0.0 | 1.93 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.11 Other | | 0.03327 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782329 -385.33489 -385.33489 -1025.9316 -1186.7313 -473.34185 -1417.7215 -385.33489 0 782400 -385.38338 -385.38338 6.4380074 -27.828516 1.0416788 46.10086 -385.38338 0 782500 -385.38346 -385.38346 -1.9052251 -9.9844218 1.8394652 2.4292814 -385.38346 0 782600 -385.38346 -385.38346 0.003987226 0.0069723067 0.008691672 -0.0037023006 -385.38346 0 782700 -385.38346 -385.38346 8.1381706e-05 6.6551236e-05 4.1555951e-05 0.00013603793 -385.38346 0 782800 -385.38346 -385.38346 -2.6898498e-08 9.8361623e-09 5.1736363e-08 -1.4226802e-07 -385.38346 0 782900 -385.38346 -385.38346 -2.4478763e-09 -8.755433e-10 3.3432958e-09 -9.8113812e-09 -385.38346 0 782942 -385.38346 -385.38346 4.3187302e-11 4.0746987e-10 -9.4212105e-10 6.6421308e-10 -385.38346 0 Loop time of 0.56472 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.334887715 -385.383457309 -385.383457309 Force two-norm initial, final = 2.44229 2.38696e-12 Force max component initial, final = 1.73947 1.15304e-12 Final line search alpha, max atom move = 1 1.15304e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51134 | 0.51134 | 0.51134 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011389 | 0.011389 | 0.011389 | 0.0 | 2.02 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.14 Other | | 0.04107 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15156 Ave neighs/atom = 130.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782942 -385.48875 -385.48875 -987.33152 -874.631 -506.77444 -1580.5891 -385.48875 0 783000 -385.56575 -385.56575 -8.0888221 0.60844669 9.0921157 -33.967029 -385.56575 0 783100 -385.56655 -385.56655 -0.70243745 2.2185341 -6.3861546 2.0603081 -385.56655 0 783200 -385.56656 -385.56656 0.063781253 0.060845104 0.069221381 0.061277274 -385.56656 0 783300 -385.56656 -385.56656 -0.0002842144 0.003227736 -0.0017495586 -0.0023308206 -385.56656 0 783360 -385.56656 -385.56656 6.5366513e-06 7.5197522e-06 7.2406533e-06 4.8495485e-06 -385.56656 0 Loop time of 0.386168 on 1 procs for 418 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.488747785 -385.56655546 -385.56655546 Force two-norm initial, final = 2.42019 1.4072e-08 Force max component initial, final = 1.93495 9.1723e-09 Final line search alpha, max atom move = 1 9.1723e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34921 | 0.34921 | 0.34921 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073948 | 0.0073948 | 0.0073948 | 0.0 | 1.91 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.12 Other | | 0.02902 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15164 ave 15164 max 15164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15164 Ave neighs/atom = 130.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783360 -385.75901 -385.75901 -946.06652 -84.031178 -340.05802 -2414.1104 -385.75901 0 783400 -385.92714 -385.92714 -212.54488 -215.48533 -67.617951 -354.53137 -385.92714 0 783500 -385.93978 -385.93978 -3.7985859 1.2291009 -8.8521768 -3.7726819 -385.93978 0 783600 -385.9398 -385.9398 -0.055902619 -0.15803775 -0.052751023 0.043080915 -385.9398 0 783700 -385.9398 -385.9398 2.0889258e-05 9.1564164e-06 5.7736625e-05 -4.2252667e-06 -385.9398 0 783800 -385.9398 -385.9398 2.9531361e-09 -9.7626421e-10 2.1688377e-08 -1.1852704e-08 -385.9398 0 783843 -385.9398 -385.9398 9.4623406e-10 3.5255575e-09 -3.4853253e-09 2.7984699e-09 -385.9398 0 Loop time of 0.440035 on 1 procs for 483 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.759010407 -385.939803585 -385.939803585 Force two-norm initial, final = 3.10101 7.58605e-12 Force max component initial, final = 2.94508 4.26732e-12 Final line search alpha, max atom move = 1 4.26732e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39086 | 0.39086 | 0.39086 | 0.0 | 88.83 Neigh | 0.0092418 | 0.0092418 | 0.0092418 | 0.0 | 2.10 Comm | 0.0086834 | 0.0086834 | 0.0086834 | 0.0 | 1.97 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.11 Other | | 0.03069 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15364 ave 15364 max 15364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15364 Ave neighs/atom = 132.448 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783843 -386.2328 -386.2328 -727.89256 866.91217 -363.95249 -2686.6374 -386.2328 0 783900 -386.49971 -386.49971 -26.575526 -29.055838 -42.598099 -8.0726407 -386.49971 0 784000 -386.50694 -386.50694 -49.956633 -140.99995 -73.42189 64.551938 -386.50694 0 784100 -386.52016 -386.52016 7.395235 -22.383637 -21.105094 65.674436 -386.52016 0 784200 -386.52407 -386.52407 2.7637982 12.991588 -7.7761987 3.0760054 -386.52407 0 784300 -386.52411 -386.52411 -0.89999772 0.22542909 -1.6846888 -1.2407335 -386.52411 0 784400 -386.52411 -386.52411 0.053521335 0.050287966 0.12658162 -0.016305579 -386.52411 0 784500 -386.52411 -386.52411 0.021097946 0.014122645 0.0069909358 0.042180259 -386.52411 0 784600 -386.52411 -386.52411 4.5955306e-06 6.5362695e-06 9.7396783e-06 -2.4893561e-06 -386.52411 0 784700 -386.52411 -386.52411 -9.0246355e-08 -1.9338638e-07 -1.3581175e-08 -6.3771513e-08 -386.52411 0 784717 -386.52411 -386.52411 2.8477602e-09 7.9535286e-09 -2.8192668e-09 3.4090188e-09 -386.52411 0 Loop time of 0.8245 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.23279958 -386.524105858 -386.524105858 Force two-norm initial, final = 3.61582 1.30481e-11 Force max component initial, final = 3.25747 9.4735e-12 Final line search alpha, max atom move = 1 9.4735e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73115 | 0.73115 | 0.73115 | 0.0 | 88.68 Neigh | 0.019125 | 0.019125 | 0.019125 | 0.0 | 2.32 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 1.95 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.11 Other | | 0.05705 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784717 -386.89377 -386.89377 -100.07814 1832.1411 -37.841551 -2094.534 -386.89377 0 784800 -387.43572 -387.43572 -205.91482 -193.93825 -193.45175 -230.35445 -387.43572 0 784900 -387.43723 -387.43723 -1.0586602 -5.2144794 3.0918332 -1.0533343 -387.43723 0 785000 -387.43724 -387.43724 -0.0012889961 -0.03867037 0.00045480434 0.034348578 -387.43724 0 785100 -387.43724 -387.43724 4.92981e-06 -5.7604003e-06 1.5475273e-05 5.0745567e-06 -387.43724 0 785167 -387.43724 -387.43724 5.4578764e-09 5.9541844e-09 -5.2407547e-09 1.56602e-08 -387.43724 0 Loop time of 0.439213 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.893767169 -387.437236874 -387.437236874 Force two-norm initial, final = 3.6968 3.86311e-11 Force max component initial, final = 2.51229 1.88737e-11 Final line search alpha, max atom move = 1 1.88737e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38622 | 0.38622 | 0.38622 | 0.0 | 87.93 Neigh | 0.013752 | 0.013752 | 0.013752 | 0.0 | 3.13 Comm | 0.0085709 | 0.0085709 | 0.0085709 | 0.0 | 1.95 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.11 Other | | 0.0301 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15832 ave 15832 max 15832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15832 Ave neighs/atom = 136.483 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785167 -386.80521 -386.80521 984.22936 1635.4931 386.53808 930.65687 -386.80521 0 785200 -387.07731 -387.07731 -32.570551 9.346097 -95.134 -11.92375 -387.07731 0 785300 -387.07856 -387.07856 -1.0907428 -16.517194 4.3549609 8.8900051 -387.07856 0 785400 -387.07857 -387.07857 -0.82783622 -1.0663758 -1.6204507 0.20331776 -387.07857 0 785500 -387.07857 -387.07857 -0.68448659 -0.77473699 -1.2941496 0.015426775 -387.07857 0 785600 -387.07857 -387.07857 2.7028691e-05 -0.00014833359 0.00027821121 -4.8791543e-05 -387.07857 0 785700 -387.07857 -387.07857 2.2534609e-07 -7.6042237e-07 2.1914265e-06 -7.5496582e-07 -387.07857 0 785773 -387.07857 -387.07857 7.8584637e-10 8.7448043e-10 2.0115397e-09 -5.2848105e-10 -387.07857 0 Loop time of 0.568975 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.805213698 -387.078568371 -387.078568371 Force two-norm initial, final = 2.79074 3.43059e-12 Force max component initial, final = 1.9521 2.40314e-12 Final line search alpha, max atom move = 1 2.40314e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51295 | 0.51295 | 0.51295 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010719 | 0.010719 | 0.010719 | 0.0 | 1.88 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.11 Other | | 0.04455 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785773 -384.77421 -384.77421 5487.2421 6976.833 2223.5082 7261.385 -384.77421 0 785800 -385.36804 -385.36804 -382.48239 -660.23376 -78.105006 -409.1084 -385.36804 0 785900 -385.41866 -385.41866 -12.837715 -29.089678 47.376794 -56.80026 -385.41866 0 786000 -385.41875 -385.41875 1.6650465 -0.78899729 3.1370676 2.6470693 -385.41875 0 786100 -385.41875 -385.41875 0.084558551 0.19481853 0.0094735467 0.049383579 -385.41875 0 786200 -385.41875 -385.41875 0.0025784256 0.0028912485 0.0015825789 0.0032614495 -385.41875 0 786300 -385.41875 -385.41875 3.9066038e-08 6.4112476e-08 5.5849217e-08 -2.7635797e-09 -385.41875 0 786379 -385.41875 -385.41875 -3.3533506e-09 1.9501997e-10 -7.368268e-09 -2.8868037e-09 -385.41875 0 Loop time of 0.595754 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.774207567 -385.4187537 -385.4187537 Force two-norm initial, final = 12.5711 9.63931e-12 Force max component initial, final = 8.67223 8.86529e-12 Final line search alpha, max atom move = 1 8.86529e-12 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52657 | 0.52657 | 0.52657 | 0.0 | 88.39 Neigh | 0.014908 | 0.014908 | 0.014908 | 0.0 | 2.50 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 1.94 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.11 Other | | 0.04197 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15728 ave 15728 max 15728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15728 Ave neighs/atom = 135.586 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786379 -382.58939 -382.58939 6671.1188 6075.8143 2529.9027 11407.639 -382.58939 0 786400 -383.54665 -383.54665 3475.3079 4760.9186 4261.5053 1403.4997 -383.54665 0 786500 -383.73516 -383.73516 -67.332927 -122.4795 -142.90569 63.38641 -383.73516 0 786600 -383.74179 -383.74179 28.80874 4.4016879 61.727768 20.296763 -383.74179 0 786700 -383.74193 -383.74193 -2.5408317 24.117591 -72.830538 41.090452 -383.74193 0 786800 -383.74195 -383.74195 -0.72262344 -1.2677051 -0.070806676 -0.82935851 -383.74195 0 786900 -383.74195 -383.74195 -0.071852227 -0.28863067 -0.0893861 0.16246009 -383.74195 0 787000 -383.74195 -383.74195 -0.07277097 -0.0073346372 -0.30738157 0.096403296 -383.74195 0 787100 -383.74195 -383.74195 0.069529595 0.066700066 0.097405053 0.044483667 -383.74195 0 787200 -383.74195 -383.74195 0.010766138 0.004367362 0.013989648 0.013941403 -383.74195 0 787300 -383.74195 -383.74195 -1.9558653e-05 -2.5486682e-05 -8.1434943e-07 -3.2374928e-05 -383.74195 0 787400 -383.74195 -383.74195 -3.3333243e-07 1.5204046e-07 -1.2071081e-06 5.5070348e-08 -383.74195 0 787500 -383.74195 -383.74195 3.7410585e-09 4.5981361e-08 5.8672891e-08 -9.3431076e-08 -383.74195 0 787520 -383.74195 -383.74195 -1.414899e-10 -6.8110858e-10 -7.899881e-10 1.046627e-09 -383.74195 0 Loop time of 1.05376 on 1 procs for 1141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.58939038 -383.741949628 -383.741949628 Force two-norm initial, final = 16.1471 5.38807e-12 Force max component initial, final = 13.7109 1.64858e-12 Final line search alpha, max atom move = 1 1.64858e-12 Iterations, force evaluations = 1141 2279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95378 | 0.95378 | 0.95378 | 0.0 | 90.51 Neigh | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.04 Comm | 0.020214 | 0.020214 | 0.020214 | 0.0 | 1.92 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.12 Other | | 0.07784 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15452 ave 15452 max 15452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15452 Ave neighs/atom = 133.207 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787520 -382.146 -382.146 4283.6629 1935.6023 1407.9386 9507.4479 -382.146 0 787600 -382.66215 -382.66215 -246.59369 -418.98183 -152.77974 -168.01949 -382.66215 0 787700 -382.88472 -382.88472 68.319878 355.29317 -662.25463 511.9211 -382.88472 0 787800 -382.88758 -382.88758 -0.5467355 -2.3929159 4.4514511 -3.6987417 -382.88758 0 787900 -382.88759 -382.88759 1.655635 0.39484785 2.4749879 2.0970692 -382.88759 0 788000 -382.88759 -382.88759 -0.0018428744 0.010208159 0.0034880479 -0.019224831 -382.88759 0 788030 -382.88759 -382.88759 0.0031088622 0.0018884249 -0.014547894 0.021986056 -382.88759 0 Loop time of 0.459052 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.146001641 -382.887586659 -382.887586659 Force two-norm initial, final = 12.2031 4.24271e-05 Force max component initial, final = 11.5959 2.67239e-05 Final line search alpha, max atom move = 1 2.67239e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41384 | 0.41384 | 0.41384 | 0.0 | 90.15 Neigh | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.24 Comm | 0.0091717 | 0.0091717 | 0.0091717 | 0.0 | 2.00 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.03431 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788030 -382.0359 -382.0359 4001.4276 2529.2611 1221.1018 8253.92 -382.0359 0 788100 -382.3382 -382.3382 -461.80313 -639.72544 -391.33516 -354.34878 -382.3382 0 788200 -382.34757 -382.34757 -33.202151 -45.806531 -55.901628 2.1017065 -382.34757 0 788300 -382.34773 -382.34773 -1.8740196 -0.62339959 -2.9095936 -2.0890657 -382.34773 0 788400 -382.34774 -382.34774 -0.34596207 -0.53415293 -0.093801846 -0.40993144 -382.34774 0 788500 -382.34774 -382.34774 -0.012852201 0.0049373645 -0.094996129 0.051502162 -382.34774 0 788560 -382.34774 -382.34774 -0.0023100694 0.001817205 -0.0038654959 -0.0048819174 -382.34774 0 Loop time of 0.52845 on 1 procs for 530 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.035897944 -382.34774019 -382.34774019 Force two-norm initial, final = 10.9213 8.75253e-06 Force max component initial, final = 10.2007 6.02272e-06 Final line search alpha, max atom move = 1 6.02272e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45931 | 0.45931 | 0.45931 | 0.0 | 86.92 Neigh | 0.022268 | 0.022268 | 0.022268 | 0.0 | 4.21 Comm | 0.010215 | 0.010215 | 0.010215 | 0.0 | 1.93 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.11 Other | | 0.03598 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 15052 ave 15052 max 15052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15052 Ave neighs/atom = 129.759 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788560 -381.90063 -381.90063 3154.7403 1655.7365 1335.5858 6472.8985 -381.90063 0 788600 -382.068 -382.068 -68.70944 30.112842 93.485449 -329.72661 -382.068 0 788700 -382.10861 -382.10861 -7.7303697 -80.540804 -62.803105 120.1528 -382.10861 0 788800 -382.11349 -382.11349 6.5541514 11.163354 8.8543719 -0.35527141 -382.11349 0 788900 -382.11349 -382.11349 0.070748375 0.024006234 -0.16894603 0.35718493 -382.11349 0 788966 -382.11349 -382.11349 -7.9092985e-05 4.3957412e-06 -0.00010086464 -0.00014081005 -382.11349 0 Loop time of 0.425978 on 1 procs for 406 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.900631432 -382.113492893 -382.113492893 Force two-norm initial, final = 8.58724 3.35333e-07 Force max component initial, final = 8.06446 1.75424e-07 Final line search alpha, max atom move = 1 1.75424e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36357 | 0.36357 | 0.36357 | 0.0 | 85.35 Neigh | 0.024466 | 0.024466 | 0.024466 | 0.0 | 5.74 Comm | 0.0076985 | 0.0076985 | 0.0076985 | 0.0 | 1.81 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.10 Other | | 0.02974 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 128.414 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788966 -381.86231 -381.86231 2142.4981 1624.4135 608.07694 4195.0038 -381.86231 0 789000 -381.94 -381.94 -25.615085 -45.902946 -69.987842 39.045534 -381.94 0 789100 -381.95121 -381.95121 38.290678 11.343697 73.178177 30.350161 -381.95121 0 789200 -381.95164 -381.95164 -0.59661836 -0.33538493 -0.65210875 -0.8023614 -381.95164 0 789300 -381.95165 -381.95165 0.011115473 0.0066496917 0.016755611 0.0099411153 -381.95165 0 789385 -381.95165 -381.95165 -1.3676918e-08 -8.2043359e-08 2.6470232e-07 -2.2368972e-07 -381.95165 0 Loop time of 0.417412 on 1 procs for 419 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.862305535 -381.951645766 -381.951645766 Force two-norm initial, final = 5.76851 4.74446e-10 Force max component initial, final = 5.27199 3.3436e-10 Final line search alpha, max atom move = 1 3.3436e-10 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38083 | 0.38083 | 0.38083 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075977 | 0.0075977 | 0.0075977 | 0.0 | 1.82 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.11 Other | | 0.02844 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14920 ave 14920 max 14920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14920 Ave neighs/atom = 128.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789385 -381.64473 -381.64473 2196.0993 2478.9217 987.34274 3122.0336 -381.64473 0 789400 -381.68625 -381.68625 -173.77692 220.61835 -592.21422 -149.73488 -381.68625 0 789500 -381.72366 -381.72366 -8.3160389 44.662416 -49.780775 -19.829758 -381.72366 0 789600 -381.72554 -381.72554 2.3260074 3.07358 2.6026014 1.3018407 -381.72554 0 789700 -381.72556 -381.72556 -0.47314268 -1.055875 0.26188824 -0.62544132 -381.72556 0 789800 -381.72556 -381.72556 0.027430864 0.067576937 0.031537694 -0.016822039 -381.72556 0 789847 -381.72556 -381.72556 0.00081426022 0.00087658249 0.000980679 0.00058551918 -381.72556 0 Loop time of 0.418854 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.644732355 -381.725558807 -381.725558807 Force two-norm initial, final = 5.22728 1.86572e-06 Force max component initial, final = 3.94346 1.24482e-06 Final line search alpha, max atom move = 1 1.24482e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37907 | 0.37907 | 0.37907 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082581 | 0.0082581 | 0.0082581 | 0.0 | 1.97 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.12 Other | | 0.03095 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789847 -381.52263 -381.52263 903.34913 -338.55233 423.32846 2625.2713 -381.52263 0 789900 -381.5532 -381.5532 -14.120962 78.738967 -152.4749 31.373042 -381.5532 0 790000 -381.55389 -381.55389 1.5578103 0.48542134 1.8043346 2.3836749 -381.55389 0 790100 -381.55389 -381.55389 -0.061299246 0.14040694 -0.087514513 -0.23679017 -381.55389 0 790200 -381.55389 -381.55389 0.072908326 0.057142845 0.57910568 -0.41752355 -381.55389 0 790300 -381.55389 -381.55389 7.6300143e-05 0.0014048103 0.00011962038 -0.0012955303 -381.55389 0 790400 -381.55389 -381.55389 1.8862974e-06 3.0217721e-06 1.390983e-05 -1.127271e-05 -381.55389 0 790500 -381.55389 -381.55389 5.7152423e-07 3.9449292e-07 7.2404979e-07 5.9602997e-07 -381.55389 0 790600 -381.55389 -381.55389 1.0755683e-09 -9.3474152e-09 1.1310804e-08 1.2633164e-09 -381.55389 0 790628 -381.55389 -381.55389 1.9774299e-09 -9.3540914e-09 1.1579513e-08 3.7068683e-09 -381.55389 0 Loop time of 0.738066 on 1 procs for 781 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.522633675 -381.553889093 -381.553889093 Force two-norm initial, final = 3.45333 1.98806e-11 Force max component initial, final = 3.33345 1.47267e-11 Final line search alpha, max atom move = 1 1.47267e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66146 | 0.66146 | 0.66146 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014009 | 0.014009 | 0.014009 | 0.0 | 1.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0091436 | 0.0091436 | 0.0091436 | 0.0 | 1.24 Other | | 0.0533 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790628 -381.13711 -381.13711 1860.5613 2673.7466 858.5397 2049.3977 -381.13711 0 790700 -381.21626 -381.21626 -84.128067 -125.51097 -33.801076 -93.072159 -381.21626 0 790800 -381.21705 -381.21705 4.7440537 4.8356514 -0.53947332 9.9359829 -381.21705 0 790900 -381.21707 -381.21707 -1.1391421 -1.0411722 -1.7581578 -0.61809635 -381.21707 0 791000 -381.21707 -381.21707 -0.030554242 -0.034793578 0.033005739 -0.089874888 -381.21707 0 791100 -381.21707 -381.21707 7.7049481e-06 -5.4679121e-05 4.6788149e-05 3.1005817e-05 -381.21707 0 791200 -381.21707 -381.21707 1.7717317e-08 1.2026615e-08 1.9992566e-09 3.912608e-08 -381.21707 0 791223 -381.21707 -381.21707 -2.6977817e-08 -3.3049297e-08 -4.4954351e-08 -2.9298035e-09 -381.21707 0 Loop time of 0.548144 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.137107682 -381.217073693 -381.217073693 Force two-norm initial, final = 4.49224 7.15694e-11 Force max component initial, final = 3.40147 5.74057e-11 Final line search alpha, max atom move = 1 5.74057e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49702 | 0.49702 | 0.49702 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010607 | 0.010607 | 0.010607 | 0.0 | 1.94 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.12 Other | | 0.03975 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791223 -380.57174 -380.57174 2103.2224 2870.8542 1215.8182 2222.9948 -380.57174 0 791300 -380.72544 -380.72544 55.978726 57.085417 55.600492 55.250269 -380.72544 0 791400 -380.72942 -380.72942 1.2243067 1.3390002 2.0798708 0.25404895 -380.72942 0 791500 -380.72942 -380.72942 -0.091397966 0.37664766 0.11570733 -0.76654889 -380.72942 0 791600 -380.72942 -380.72942 -0.0073650981 -0.020952605 -0.052330161 0.051187471 -380.72942 0 791637 -380.72942 -380.72942 4.0926793e-05 -6.9750866e-06 6.895033e-05 6.0805135e-05 -380.72942 0 Loop time of 0.399887 on 1 procs for 414 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.571744279 -380.729421904 -380.729421904 Force two-norm initial, final = 5.08258 1.27984e-06 Force max component initial, final = 3.66682 4.10135e-07 Final line search alpha, max atom move = 1 4.10135e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36434 | 0.36434 | 0.36434 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074298 | 0.0074298 | 0.0074298 | 0.0 | 1.86 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.11 Other | | 0.02758 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791637 -380.04007 -380.04007 1887.9137 2317.6647 1311.5061 2034.5704 -380.04007 0 791700 -380.23033 -380.23033 -426.38887 -795.95069 -285.41044 -197.80547 -380.23033 0 791800 -380.24014 -380.24014 8.4604096 2.2893527 16.28536 6.8065166 -380.24014 0 791900 -380.24017 -380.24017 -0.35391388 -0.39116984 -0.3150478 -0.35552402 -380.24017 0 792000 -380.24017 -380.24017 -0.017032074 -0.012839983 -0.026597333 -0.011658907 -380.24017 0 792046 -380.24017 -380.24017 5.1662756e-07 -1.1192102e-05 9.123967e-06 3.6180174e-06 -380.24017 0 Loop time of 0.373609 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.040067257 -380.240172648 -380.240172648 Force two-norm initial, final = 4.68006 5.12975e-08 Force max component initial, final = 2.97306 2.07299e-08 Final line search alpha, max atom move = 1 2.07299e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33417 | 0.33417 | 0.33417 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072098 | 0.0072098 | 0.0072098 | 0.0 | 1.93 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.14 Other | | 0.03164 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792046 -379.61502 -379.61502 1774.7483 2006.7724 1056.821 2260.6513 -379.61502 0 792100 -379.80122 -379.80122 -9.2153755 101.66875 40.572795 -169.88767 -379.80122 0 792200 -379.81486 -379.81486 -15.638764 15.36721 -53.676181 -8.6073196 -379.81486 0 792300 -379.81494 -379.81494 -1.9485203 5.9316952 -1.5516402 -10.225616 -379.81494 0 792400 -379.81495 -379.81495 -1.3047957 -2.2030961 -2.263606 0.55231487 -379.81495 0 792500 -379.81495 -379.81495 -0.037956136 0.022258104 -0.069994101 -0.066132412 -379.81495 0 792600 -379.81495 -379.81495 0.0012773564 0.0030626371 -0.0006221324 0.0013915646 -379.81495 0 792652 -379.81495 -379.81495 0.00022313447 0.0011112112 -0.00010609479 -0.000335713 -379.81495 0 Loop time of 0.582202 on 1 procs for 606 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.615018347 -379.814946084 -379.814946084 Force two-norm initial, final = 4.60927 1.51481e-06 Force max component initial, final = 2.90968 1.43269e-06 Final line search alpha, max atom move = 1 1.43269e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52345 | 0.52345 | 0.52345 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011126 | 0.011126 | 0.011126 | 0.0 | 1.91 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.12 Other | | 0.0468 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792652 -379.38846 -379.38846 1016.6535 557.70498 831.16111 1661.0945 -379.38846 0 792700 -379.56947 -379.56947 -708.92012 -402.13106 -795.53482 -929.09448 -379.56947 0 792800 -379.58399 -379.58399 -3.8213454 -0.18943678 -10.690343 -0.58425621 -379.58399 0 792900 -379.58405 -379.58405 4.1682393 3.7562673 -3.095735 11.844185 -379.58405 0 793000 -379.58405 -379.58405 0.0080815041 0.1428979 -0.091249523 -0.027403868 -379.58405 0 793100 -379.58405 -379.58405 -2.6022623e-05 4.872455e-05 -3.8785347e-05 -8.8007072e-05 -379.58405 0 793200 -379.58405 -379.58405 -3.5089386e-07 -3.8310067e-07 -9.2560157e-07 2.5602067e-07 -379.58405 0 793300 -379.58405 -379.58405 -6.6198478e-09 -9.2035213e-09 -4.402749e-09 -6.253273e-09 -379.58405 0 793305 -379.58405 -379.58405 1.9228103e-09 1.505962e-09 2.8647726e-09 1.3976964e-09 -379.58405 0 Loop time of 0.643272 on 1 procs for 653 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.388462788 -379.584048453 -379.584048453 Force two-norm initial, final = 3.22375 5.46817e-12 Force max component initial, final = 2.14407 3.70065e-12 Final line search alpha, max atom move = 1 3.70065e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57959 | 0.57959 | 0.57959 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011981 | 0.011981 | 0.011981 | 0.0 | 1.86 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.11 Other | | 0.05083 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793305 -379.39665 -379.39665 -103.46215 -528.43049 144.32595 73.718081 -379.39665 0 793400 -379.60067 -379.60067 75.789445 80.483613 -20.634942 167.51966 -379.60067 0 793500 -379.60449 -379.60449 1.187047 5.6795289 -41.60696 39.488573 -379.60449 0 793600 -379.60467 -379.60467 1.0988017 1.596326 -7.364399 9.0644782 -379.60467 0 793700 -379.60467 -379.60467 0.013977069 -0.027914897 -0.036987502 0.10683361 -379.60467 0 793800 -379.60467 -379.60467 0.00034926963 0.00034847305 -0.00014382527 0.00084316113 -379.60467 0 793900 -379.60467 -379.60467 6.87411e-06 8.2946746e-06 8.1595512e-06 4.1681043e-06 -379.60467 0 794000 -379.60467 -379.60467 2.7802594e-07 1.7345972e-06 -4.5141324e-07 -4.4910611e-07 -379.60467 0 794100 -379.60467 -379.60467 7.3899129e-09 1.4317368e-08 4.5230366e-09 3.3293341e-09 -379.60467 0 794158 -379.60467 -379.60467 3.5988225e-09 3.817962e-09 4.5119876e-09 2.4665179e-09 -379.60467 0 Loop time of 0.806441 on 1 procs for 853 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.39665223 -379.604670059 -379.604670059 Force two-norm initial, final = 2.04821 8.53862e-12 Force max component initial, final = 0.736998 5.81929e-12 Final line search alpha, max atom move = 1 5.81929e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73224 | 0.73224 | 0.73224 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015149 | 0.015149 | 0.015149 | 0.0 | 1.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.12 Other | | 0.05794 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794158 -379.61997 -379.61997 -513.9085 -961.77322 -77.825426 -502.12686 -379.61997 0 794200 -379.76762 -379.76762 53.15809 107.42891 49.098672 2.9466886 -379.76762 0 794300 -379.77074 -379.77074 5.1687813 10.202384 -0.72773998 6.0316996 -379.77074 0 794400 -379.77124 -379.77124 3.8593913 3.6523824 7.7128917 0.21289967 -379.77124 0 794500 -379.77125 -379.77125 -0.12027812 0.94122314 -0.57703069 -0.7250268 -379.77125 0 794600 -379.77125 -379.77125 -0.13950623 -0.52463807 0.26512164 -0.15900226 -379.77125 0 794700 -379.77125 -379.77125 0.078749548 -0.03463099 0.047084814 0.22379482 -379.77125 0 794800 -379.77125 -379.77125 -0.0083191164 -0.11331227 0.10099222 -0.012637293 -379.77125 0 794900 -379.77125 -379.77125 0.010987279 -0.042148501 0.054111069 0.02099927 -379.77125 0 795000 -379.77125 -379.77125 -1.0013891e-05 -1.2588712e-05 -6.1515057e-06 -1.1301455e-05 -379.77125 0 795100 -379.77125 -379.77125 4.4106882e-08 4.2530027e-08 3.6948028e-08 5.2842589e-08 -379.77125 0 795161 -379.77125 -379.77125 -6.2200745e-10 5.4414476e-09 -6.0758167e-09 -1.2316532e-09 -379.77125 0 Loop time of 0.911461 on 1 procs for 1003 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.619966488 -379.771251224 -379.771251224 Force two-norm initial, final = 2.20926 1.10649e-11 Force max component initial, final = 1.24003 7.82304e-12 Final line search alpha, max atom move = 1 7.82304e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8281 | 0.8281 | 0.8281 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01702 | 0.01702 | 0.01702 | 0.0 | 1.87 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.11 Other | | 0.06513 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795161 -379.93488 -379.93488 -1513.7335 -2285.2777 -357.85696 -1898.0659 -379.93488 0 795200 -380.11174 -380.11174 58.385844 -47.703122 237.15508 -14.294423 -380.11174 0 795300 -380.11576 -380.11576 13.658233 -13.332638 26.155983 28.151353 -380.11576 0 795400 -380.11581 -380.11581 -0.023403451 -0.060605778 -0.039338844 0.02973427 -380.11581 0 795500 -380.11581 -380.11581 0.014820397 0.020750763 -0.00050153129 0.024211959 -380.11581 0 795600 -380.11581 -380.11581 -3.221212e-09 -1.6558471e-08 1.4203321e-08 -7.3084854e-09 -380.11581 0 795682 -380.11581 -380.11581 -4.0089142e-08 -6.2968583e-08 -4.4197113e-08 -1.310173e-08 -380.11581 0 Loop time of 0.459753 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.934875279 -380.115809637 -380.115809637 Force two-norm initial, final = 4.16466 1.02868e-10 Force max component initial, final = 2.94184 8.08293e-11 Final line search alpha, max atom move = 1 8.08293e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41532 | 0.41532 | 0.41532 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091164 | 0.0091164 | 0.0091164 | 0.0 | 1.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.13 Other | | 0.03463 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795682 -380.41721 -380.41721 -1699.2747 -2215.4632 -708.33433 -2174.0265 -380.41721 0 795700 -380.58666 -380.58666 -319.29133 74.739637 -616.83699 -415.77665 -380.58666 0 795800 -380.61164 -380.61164 -193.19239 -283.35071 -260.81981 -35.40665 -380.61164 0 795900 -380.61419 -380.61419 3.7368492 5.4181203 4.6829786 1.1094486 -380.61419 0 796000 -380.6142 -380.6142 -0.12468215 -0.24842007 0.55819866 -0.68382505 -380.6142 0 796100 -380.6142 -380.6142 -0.11961603 -0.050648555 -0.44516245 0.13696291 -380.6142 0 796200 -380.6142 -380.6142 -0.027925721 -0.13286249 0.065361868 -0.016276545 -380.6142 0 796300 -380.6142 -380.6142 0.13344499 0.095756202 0.13929854 0.16528023 -380.6142 0 796400 -380.6142 -380.6142 -0.0095774366 0.005682238 -0.030119935 -0.0042946132 -380.6142 0 796500 -380.6142 -380.6142 -6.0946599e-05 -0.00017698354 0.00012681228 -0.00013266854 -380.6142 0 796546 -380.6142 -380.6142 -0.00019036511 -0.00048390412 -7.8924416e-05 -8.2667943e-06 -380.6142 0 Loop time of 0.808552 on 1 procs for 864 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.417206214 -380.614203332 -380.614203332 Force two-norm initial, final = 4.2987 6.32828e-07 Force max component initial, final = 2.84074 6.17631e-07 Final line search alpha, max atom move = 1 6.17631e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73385 | 0.73385 | 0.73385 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015225 | 0.015225 | 0.015225 | 0.0 | 1.88 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.12 Other | | 0.05837 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796546 -381.01832 -381.01832 -1864.0751 -2115.0969 -1031.7057 -2445.4226 -381.01832 0 796600 -381.21263 -381.21263 -311.28307 -258.82042 -427.85362 -247.17516 -381.21263 0 796700 -381.24102 -381.24102 13.690662 218.57771 7.6458139 -185.15154 -381.24102 0 796800 -381.24342 -381.24342 -6.2079294 2.9122135 -18.366952 -3.1690497 -381.24342 0 796900 -381.24348 -381.24348 -2.3305406 -1.5821404 -3.2879449 -2.1215365 -381.24348 0 796969 -381.24348 -381.24348 -0.0024614221 -0.0094209725 5.4467096e-05 0.0019822391 -381.24348 0 Loop time of 0.441725 on 1 procs for 423 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.018317614 -381.243481858 -381.243481858 Force two-norm initial, final = 4.47847 2.10765e-05 Force max component initial, final = 3.11892 1.19178e-05 Final line search alpha, max atom move = 1 1.19178e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36276 | 0.36276 | 0.36276 | 0.0 | 82.12 Neigh | 0.041012 | 0.041012 | 0.041012 | 0.0 | 9.28 Comm | 0.008821 | 0.008821 | 0.008821 | 0.0 | 2.00 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.11 Other | | 0.02856 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796969 -381.69648 -381.69648 -2288.0858 -2587.4352 -1492.1331 -2784.689 -381.69648 0 797000 -381.8564 -381.8564 62.426329 341.91571 -482.06887 327.43215 -381.8564 0 797100 -381.88871 -381.88871 -4.9914063 -5.9815268 3.1900702 -12.182762 -381.88871 0 797200 -381.88938 -381.88938 -6.0281118 36.930928 -55.240863 0.22559961 -381.88938 0 797300 -381.88947 -381.88947 0.29698954 1.5223758 -0.41026247 -0.22114476 -381.88947 0 797400 -381.88948 -381.88948 0.10276969 0.23104088 -0.060050847 0.13731904 -381.88948 0 797500 -381.88948 -381.88948 0.05376529 -0.034160143 -0.052444803 0.24790082 -381.88948 0 797600 -381.88948 -381.88948 0.00042508994 0.00029428337 0.0052868796 -0.0043058931 -381.88948 0 797700 -381.88948 -381.88948 1.0991411e-06 -2.4577822e-05 1.1828615e-05 1.6046629e-05 -381.88948 0 797800 -381.88948 -381.88948 -2.9445802e-08 -2.4330918e-08 -4.6220705e-08 -1.7785782e-08 -381.88948 0 797900 -381.88948 -381.88948 -8.279135e-09 -4.4899853e-09 -1.2422551e-08 -7.9248684e-09 -381.88948 0 797975 -381.88948 -381.88948 1.2044589e-09 1.0551463e-09 1.1314293e-09 1.426801e-09 -381.88948 0 Loop time of 1.01879 on 1 procs for 1006 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.696481625 -381.889479023 -381.889479023 Force two-norm initial, final = 5.25398 3.20266e-12 Force max component initial, final = 3.52594 1.80622e-12 Final line search alpha, max atom move = 1 1.80622e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8998 | 0.8998 | 0.8998 | 0.0 | 88.32 Neigh | 0.0048614 | 0.0048614 | 0.0048614 | 0.0 | 0.48 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 1.84 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.11 Other | | 0.09408 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15040 ave 15040 max 15040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15040 Ave neighs/atom = 129.655 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797975 -382.25134 -382.25134 -2319.8158 -2745.3776 -1257.5926 -2956.4774 -382.25134 0 798000 -383.42887 -383.42887 -5106.7293 -5999.7465 1527.0822 -10847.523 -383.42887 0 798100 -384.9991 -384.9991 -666.79093 -758.6981 -899.97096 -341.70374 -384.9991 0 798200 -385.01496 -385.01496 9.9501086 16.92765 6.3810661 6.5416095 -385.01496 0 798300 -385.01498 -385.01498 -0.010890869 0.026382614 -0.032072612 -0.02698261 -385.01498 0 798324 -385.01498 -385.01498 -6.4788019e-05 -0.000629559 -9.3062774e-06 0.00044450122 -385.01498 0 Loop time of 0.326215 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.2513389 -385.014984548 -385.014984548 Force two-norm initial, final = 5.36367 1.13211e-06 Force max component initial, final = 3.72036 7.74991e-07 Final line search alpha, max atom move = 1 7.74991e-07 Iterations, force evaluations = 349 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27992 | 0.27992 | 0.27992 | 0.0 | 85.81 Neigh | 0.016386 | 0.016386 | 0.016386 | 0.0 | 5.02 Comm | 0.0069973 | 0.0069973 | 0.0069973 | 0.0 | 2.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.11 Other | | 0.02243 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15172 ave 15172 max 15172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15172 Ave neighs/atom = 130.793 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798324 -385.27648 -385.27648 -1900.4547 -2727.3279 -1026.0956 -1947.9406 -385.27648 0 798400 -385.3535 -385.3535 -1.6284326 -46.024992 70.11196 -28.972266 -385.3535 0 798500 -385.35415 -385.35415 1.8979806 1.8774693 1.8446422 1.9718302 -385.35415 0 798600 -385.35416 -385.35416 -0.60017875 -0.48717738 -0.41345615 -0.89990274 -385.35416 0 798700 -385.35416 -385.35416 -0.19985712 -0.20109341 -0.1646821 -0.23379585 -385.35416 0 798800 -385.35416 -385.35416 -1.6112911e-05 4.7931501e-05 -1.4173149e-05 -8.2097086e-05 -385.35416 0 798900 -385.35416 -385.35416 2.8181491e-08 3.1460581e-08 2.994198e-08 2.3141912e-08 -385.35416 0 798937 -385.35416 -385.35416 -3.3175479e-09 -4.1574318e-09 -2.8075688e-09 -2.987643e-09 -385.35416 0 Loop time of 0.546206 on 1 procs for 613 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.276477481 -385.354155264 -385.354155264 Force two-norm initial, final = 4.38146 8.19208e-12 Force max component initial, final = 3.35297 5.10299e-12 Final line search alpha, max atom move = 1 5.10299e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49575 | 0.49575 | 0.49575 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010271 | 0.010271 | 0.010271 | 0.0 | 1.88 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.12 Other | | 0.03943 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15200 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15200 Ave neighs/atom = 131.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798937 -385.49574 -385.49574 -1397.7406 -1820.1675 -453.92068 -1919.1336 -385.49574 0 799000 -385.557 -385.557 -29.11058 -20.394203 -24.792444 -42.145092 -385.557 0 799100 -385.55719 -385.55719 -0.23913667 -0.50747925 0.24509983 -0.4550306 -385.55719 0 799200 -385.55719 -385.55719 0.10362947 0.18790332 0.092187309 0.030797785 -385.55719 0 799300 -385.55719 -385.55719 -0.00023578826 0.0033284356 -0.0018460364 -0.002189764 -385.55719 0 799400 -385.55719 -385.55719 4.2199178e-06 1.4058784e-05 -1.8631072e-06 4.6407705e-07 -385.55719 0 799500 -385.55719 -385.55719 2.1170986e-09 4.7620084e-09 -3.5870173e-10 1.947989e-09 -385.55719 0 799510 -385.55719 -385.55719 -3.2640595e-10 -3.040667e-10 -5.9502962e-10 -8.0121541e-11 -385.55719 0 Loop time of 0.512146 on 1 procs for 573 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.495741108 -385.557191917 -385.557191917 Force two-norm initial, final = 3.37422 2.08567e-12 Force max component initial, final = 2.35172 7.26836e-13 Final line search alpha, max atom move = 1 7.26836e-13 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46532 | 0.46532 | 0.46532 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099247 | 0.0099247 | 0.0099247 | 0.0 | 1.94 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.12 Other | | 0.03616 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15212 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15212 Ave neighs/atom = 131.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799510 -385.66531 -385.66531 -1146.7242 -1537.6925 -344.65794 -1557.8221 -385.66531 0 799600 -385.74041 -385.74041 14.570896 44.339405 12.449305 -13.076023 -385.74041 0 799700 -385.74057 -385.74057 -0.57471755 0.16815656 -4.1527389 2.2604297 -385.74057 0 799800 -385.74057 -385.74057 -0.054053945 -0.020607853 0.049402216 -0.1909562 -385.74057 0 799900 -385.74057 -385.74057 -1.4580413e-08 -9.8588445e-08 -7.7462244e-09 6.2593431e-08 -385.74057 0 800000 -385.74057 -385.74057 5.0456942e-08 7.276488e-08 5.4556586e-08 2.4049359e-08 -385.74057 0 800100 -385.74057 -385.74057 -5.9586295e-08 -8.7531021e-08 -4.4810129e-09 -8.6746851e-08 -385.74057 0 800124 -385.74057 -385.74057 -7.8759018e-09 -3.004368e-08 -2.9422139e-09 9.3581882e-09 -385.74057 0 Loop time of 0.541047 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.665313328 -385.740573484 -385.740573484 Force two-norm initial, final = 2.82929 3.91548e-11 Force max component initial, final = 1.90391 3.66357e-11 Final line search alpha, max atom move = 1 3.66357e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4867 | 0.4867 | 0.4867 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010211 | 0.010211 | 0.010211 | 0.0 | 1.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.12 Other | | 0.04335 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15248 ave 15248 max 15248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15248 Ave neighs/atom = 131.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800124 -385.91317 -385.91317 -872.52671 -324.75882 -347.27851 -1945.5428 -385.91317 0 800200 -386.09184 -386.09184 1.5387126 -9.8244397 -20.384514 34.825092 -386.09184 0 800300 -386.09537 -386.09537 -1.1414097 1.1433282 -3.7334203 -0.83413698 -386.09537 0 800400 -386.0954 -386.0954 0.013001093 -0.018204732 0.045359204 0.011848808 -386.0954 0 800500 -386.0954 -386.0954 -2.7442538e-05 7.4479622e-05 -0.00087439884 0.0007175916 -386.0954 0 800558 -386.0954 -386.0954 -1.7142793e-07 9.1081431e-08 -4.0942196e-08 -5.6442302e-07 -386.0954 0 Loop time of 0.388545 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.913172651 -386.095400455 -386.095400455 Force two-norm initial, final = 2.59718 7.02301e-10 Force max component initial, final = 2.37044 6.89356e-10 Final line search alpha, max atom move = 1 6.89356e-10 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3418 | 0.3418 | 0.3418 | 0.0 | 87.97 Neigh | 0.011843 | 0.011843 | 0.011843 | 0.0 | 3.05 Comm | 0.007642 | 0.007642 | 0.007642 | 0.0 | 1.97 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.11 Other | | 0.02677 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800558 -386.45642 -386.45642 -1128.6943 -383.64844 -306.46085 -2695.9735 -386.45642 0 800600 -386.75831 -386.75831 -161.06865 454.47491 -518.6875 -418.99337 -386.75831 0 800700 -386.78507 -386.78507 -16.851255 -88.08913 -15.169122 52.704486 -386.78507 0 800800 -386.78768 -386.78768 -12.206942 -23.493014 9.980081 -23.107893 -386.78768 0 800900 -386.78772 -386.78772 0.76600775 0.081896688 1.4866094 0.72951714 -386.78772 0 801000 -386.78772 -386.78772 0.46191443 -0.27762933 1.0312716 0.63210098 -386.78772 0 801100 -386.78772 -386.78772 0.17055272 0.30455939 -0.078966625 0.28606538 -386.78772 0 801200 -386.78772 -386.78772 0.11987199 0.080769077 0.25928403 0.01956287 -386.78772 0 801300 -386.78772 -386.78772 -0.018185236 -0.00091282089 -0.077560314 0.023917426 -386.78772 0 801400 -386.78772 -386.78772 -0.0061025913 -0.0093782444 -0.0067263552 -0.0022031743 -386.78772 0 801500 -386.78772 -386.78772 -0.0065417469 -0.00085749066 -0.012334468 -0.0064332821 -386.78772 0 801600 -386.78772 -386.78772 -0.0022287668 -0.00069336841 -0.0033740645 -0.0026188675 -386.78772 0 801700 -386.78772 -386.78772 1.5018785e-08 -1.0773964e-07 4.3114751e-07 -2.7835152e-07 -386.78772 0 801706 -386.78772 -386.78772 -7.4112305e-09 -3.7996757e-07 2.3839116e-07 1.1934272e-07 -386.78772 0 Loop time of 1.03507 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.456415806 -386.78771975 -386.78771975 Force two-norm initial, final = 3.52688 5.62986e-10 Force max component initial, final = 3.26144 4.54608e-10 Final line search alpha, max atom move = 1 4.54608e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92614 | 0.92614 | 0.92614 | 0.0 | 89.48 Neigh | 0.016577 | 0.016577 | 0.016577 | 0.0 | 1.60 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 1.87 Output | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.08 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.12 Other | | 0.0709 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801706 -387.25917 -387.25917 -1044.76 953.73919 -547.67854 -3540.3406 -387.25917 0 801800 -387.87821 -387.87821 -200.56204 -158.70443 -37.533205 -405.44848 -387.87821 0 801900 -387.88832 -387.88832 28.359276 53.726642 9.7705161 21.580671 -387.88832 0 802000 -387.88841 -387.88841 -0.0261881 -0.02045995 -0.024311827 -0.033792523 -387.88841 0 802054 -387.88841 -387.88841 -5.3086627e-05 2.8619146e-06 -4.8501404e-05 -0.00011362039 -387.88841 0 Loop time of 0.312627 on 1 procs for 348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.259165159 -387.888406252 -387.888406252 Force two-norm initial, final = 4.70253 2.83424e-07 Force max component initial, final = 4.24705 1.36898e-07 Final line search alpha, max atom move = 1 1.36898e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2692 | 0.2692 | 0.2692 | 0.0 | 86.11 Neigh | 0.015717 | 0.015717 | 0.015717 | 0.0 | 5.03 Comm | 0.0065074 | 0.0065074 | 0.0065074 | 0.0 | 2.08 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.11 Other | | 0.0208 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15856 ave 15856 max 15856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15856 Ave neighs/atom = 136.69 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802054 -387.88587 -387.88587 405.765 1139.9798 139.20162 -61.886467 -387.88587 0 802100 -388.06996 -388.06996 50.679658 -13.786576 58.338567 107.48698 -388.06996 0 802200 -388.07004 -388.07004 0.016718663 0.030017067 0.017172407 0.0029665159 -388.07004 0 802300 -388.07004 -388.07004 -1.3958462e-05 0.00021149781 -0.00023062678 -2.2746419e-05 -388.07004 0 802312 -388.07004 -388.07004 -1.4424247e-05 9.4614845e-06 -3.4742923e-05 -1.7991302e-05 -388.07004 0 Loop time of 0.240501 on 1 procs for 258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.885868947 -388.070042319 -388.070042319 Force two-norm initial, final = 1.95361 1.76163e-07 Force max component initial, final = 1.35771 4.46091e-08 Final line search alpha, max atom move = 1 4.46091e-08 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21874 | 0.21874 | 0.21874 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044866 | 0.0044866 | 0.0044866 | 0.0 | 1.87 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.11 Other | | 0.01696 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802312 -386.47718 -386.47718 3198.894 3951.8833 2286.8007 3357.9979 -386.47718 0 802400 -386.84055 -386.84055 -26.618343 -15.974421 -31.210257 -32.670353 -386.84055 0 802500 -386.84059 -386.84059 -0.0089400147 -0.0039682552 0.0018135654 -0.024665354 -386.84059 0 802600 -386.84059 -386.84059 0.0015572644 0.0016962322 0.0017713876 0.0012041733 -386.84059 0 802700 -386.84059 -386.84059 1.8567561e-08 -1.1805928e-07 7.3614064e-08 1.0014789e-07 -386.84059 0 802792 -386.84059 -386.84059 5.8790225e-10 2.6392772e-09 -1.3763972e-09 5.0082676e-10 -386.84059 0 Loop time of 0.445789 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.477181023 -386.84058701 -386.84058701 Force two-norm initial, final = 7.00534 4.24561e-12 Force max component initial, final = 4.70615 3.15946e-12 Final line search alpha, max atom move = 1 3.15946e-12 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40578 | 0.40578 | 0.40578 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082343 | 0.0082343 | 0.0082343 | 0.0 | 1.85 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.11 Other | | 0.03121 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15764 ave 15764 max 15764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15764 Ave neighs/atom = 135.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802792 -384.30146 -384.30146 6446.0472 7120.1701 3652.6633 8565.3081 -384.30146 0 802800 -384.76886 -384.76886 -352.50914 -295.97936 -852.44589 90.897822 -384.76886 0 802900 -385.08848 -385.08848 -19.549262 -106.95977 56.753205 -8.4412164 -385.08848 0 803000 -385.09307 -385.09307 -3.5034972 -4.4604913 0.80181965 -6.8518199 -385.09307 0 803100 -385.09318 -385.09318 -1.0335882 -1.0652847 -0.91748886 -1.117991 -385.09318 0 803200 -385.09318 -385.09318 0.028263118 -0.015454092 0.061700284 0.038543162 -385.09318 0 803300 -385.09318 -385.09318 0.34169641 0.35045559 0.55129181 0.12334184 -385.09318 0 803400 -385.09318 -385.09318 0.050050607 0.041270501 0.094293303 0.014588015 -385.09318 0 803466 -385.09318 -385.09318 0.0099590175 0.034000488 -0.016535191 0.012411756 -385.09318 0 Loop time of 0.627122 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.301463063 -385.093180044 -385.093180044 Force two-norm initial, final = 14.2947 5.99281e-05 Force max component initial, final = 10.2399 4.11534e-05 Final line search alpha, max atom move = 1 4.11534e-05 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56886 | 0.56886 | 0.56886 | 0.0 | 90.71 Neigh | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.08 Comm | 0.01191 | 0.01191 | 0.01191 | 0.0 | 1.90 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.12 Other | | 0.04499 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803466 -382.97106 -382.97106 6519.1861 5048.3995 3835.8086 10673.35 -382.97106 0 803500 -383.71993 -383.71993 -105.92636 721.69356 -447.57774 -591.8949 -383.71993 0 803600 -383.81389 -383.81389 -35.415672 -23.786567 -43.800041 -38.660408 -383.81389 0 803700 -383.81877 -383.81877 50.098206 63.259744 118.10594 -31.071069 -383.81877 0 803800 -383.83893 -383.83893 17.568706 84.768035 -117.14155 85.079628 -383.83893 0 803900 -383.84293 -383.84293 13.886433 7.2380749 0.53376342 33.887461 -383.84293 0 804000 -383.843 -383.843 1.1895505 0.12280866 -0.84434807 4.2901909 -383.843 0 804100 -383.843 -383.843 0.028825089 0.056933806 0.068282389 -0.038740929 -383.843 0 804200 -383.843 -383.843 0.0017213075 0.0017585133 0.001187489 0.0022179202 -383.843 0 804300 -383.843 -383.843 -1.2543329e-07 -6.5983493e-07 -8.6215743e-08 3.6975082e-07 -383.843 0 804359 -383.843 -383.843 5.0353955e-09 3.6805264e-09 5.2435848e-09 6.1820751e-09 -383.843 0 Loop time of 0.912928 on 1 procs for 893 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.971059796 -383.842999646 -383.842999646 Force two-norm initial, final = 15.2831 1.25656e-11 Force max component initial, final = 12.8822 7.41958e-12 Final line search alpha, max atom move = 1 7.41958e-12 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79706 | 0.79706 | 0.79706 | 0.0 | 87.31 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 2.47 Comm | 0.01782 | 0.01782 | 0.01782 | 0.0 | 1.95 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.11 Other | | 0.07434 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804359 -382.843 -382.843 4132.3996 3142.1894 1652.9223 7602.0872 -382.843 0 804400 -383.14126 -383.14126 523.57019 612.85361 11.142955 946.71401 -383.14126 0 804500 -383.15933 -383.15933 24.99743 53.6956 67.946612 -46.64992 -383.15933 0 804600 -383.15973 -383.15973 -3.8388496 -5.1322466 -5.7852507 -0.59905148 -383.15973 0 804700 -383.15974 -383.15974 -1.1098632 -0.66399384 -1.151199 -1.5143968 -383.15974 0 804800 -383.15974 -383.15974 0.01396157 0.029433082 -0.0022203894 0.014672018 -383.15974 0 804900 -383.15974 -383.15974 0.14543791 0.098963586 0.20396501 0.13338514 -383.15974 0 805000 -383.15974 -383.15974 0.024511231 0.041953796 0.030294655 0.0012852411 -383.15974 0 805100 -383.15974 -383.15974 0.0019226962 0.0027904169 0.0039928625 -0.0010151909 -383.15974 0 805183 -383.15974 -383.15974 -2.4271309e-07 -4.071415e-07 3.738047e-06 -4.0590448e-06 -383.15974 0 Loop time of 0.810539 on 1 procs for 824 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.843001894 -383.159737129 -383.159737129 Force two-norm initial, final = 10.4707 6.8741e-09 Force max component initial, final = 9.33824 4.98442e-09 Final line search alpha, max atom move = 1 4.98442e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71993 | 0.71993 | 0.71993 | 0.0 | 88.82 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 2.33 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 1.89 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.13 Other | | 0.05527 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15028 ave 15028 max 15028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15028 Ave neighs/atom = 129.552 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805183 -382.53104 -382.53104 3301.665 2011.7562 1255.911 6637.3279 -382.53104 0 805200 -382.68932 -382.68932 48.92843 106.67207 71.872063 -31.758842 -382.68932 0 805300 -382.75037 -382.75037 -196.52176 -236.15612 -167.56293 -185.84624 -382.75037 0 805400 -382.75099 -382.75099 -4.1796946 0.96422969 4.9409001 -18.444214 -382.75099 0 805500 -382.751 -382.751 -0.060638097 -0.062061857 -0.089448907 -0.030403527 -382.751 0 805585 -382.751 -382.751 -0.00033986052 0.00084563712 -0.00063365812 -0.0012315606 -382.751 0 Loop time of 0.496555 on 1 procs for 402 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.531042685 -382.751003488 -382.751003488 Force two-norm initial, final = 8.84893 2.82479e-06 Force max component initial, final = 8.22276 1.52394e-06 Final line search alpha, max atom move = 1 1.52394e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45189 | 0.45189 | 0.45189 | 0.0 | 91.01 Neigh | 0.0079086 | 0.0079086 | 0.0079086 | 0.0 | 1.59 Comm | 0.0088682 | 0.0088682 | 0.0088682 | 0.0 | 1.79 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.09 Other | | 0.02736 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 14972 ave 14972 max 14972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14972 Ave neighs/atom = 129.069 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805585 -382.29047 -382.29047 2785.9489 2218.5103 1184.1492 4955.1873 -382.29047 0 805600 -382.39877 -382.39877 -956.43215 -1862.7432 -2114.6582 1108.105 -382.39877 0 805700 -382.46858 -382.46858 38.518479 -158.62065 217.93235 56.243731 -382.46858 0 805800 -382.47357 -382.47357 -2.9552297 -0.42057807 0.80937156 -9.2544827 -382.47357 0 805900 -382.47372 -382.47372 -0.26166805 -0.63069106 0.50496166 -0.65927473 -382.47372 0 806000 -382.47372 -382.47372 0.0082637726 -0.032547471 0.047259204 0.010079586 -382.47372 0 806020 -382.47372 -382.47372 0.00052498637 0.0014087499 -0.00011209397 0.00027830315 -382.47372 0 Loop time of 0.553161 on 1 procs for 435 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.290468048 -382.473716518 -382.473716518 Force two-norm initial, final = 6.99737 2.10554e-06 Force max component initial, final = 6.17856 1.76775e-06 Final line search alpha, max atom move = 1 1.76775e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44748 | 0.44748 | 0.44748 | 0.0 | 80.90 Neigh | 0.0091586 | 0.0091586 | 0.0091586 | 0.0 | 1.66 Comm | 0.0081353 | 0.0081353 | 0.0081353 | 0.0 | 1.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.09 Other | | 0.0878 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806020 -382.01692 -382.01692 2755.9801 3083.9536 954.35633 4229.6303 -382.01692 0 806100 -382.13998 -382.13998 -9.8967085 -15.026528 14.471292 -29.13489 -382.13998 0 806200 -382.14491 -382.14491 13.929476 7.3929323 12.997562 21.397934 -382.14491 0 806300 -382.14491 -382.14491 0.06448394 0.084230748 0.11123808 -0.0020170089 -382.14491 0 806400 -382.14491 -382.14491 -0.00031229113 0.00072771653 0.0032305464 -0.0048951363 -382.14491 0 806446 -382.14491 -382.14491 6.8236758e-06 -0.00025430904 0.00041927586 -0.00014449579 -382.14491 0 Loop time of 0.384521 on 1 procs for 426 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.016915915 -382.144911437 -382.144911437 Force two-norm initial, final = 6.73256 6.47899e-07 Force max component initial, final = 5.31097 5.29605e-07 Final line search alpha, max atom move = 1 5.29605e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34753 | 0.34753 | 0.34753 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076675 | 0.0076675 | 0.0076675 | 0.0 | 1.99 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.12 Other | | 0.02877 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806446 -381.44439 -381.44439 2263.5942 3067.6048 671.21305 3051.9648 -381.44439 0 806500 -381.58982 -381.58982 292.31301 724.90416 329.6722 -177.63734 -381.58982 0 806600 -381.60532 -381.60532 3.139177 -5.514147 18.640601 -3.7089232 -381.60532 0 806700 -381.60653 -381.60653 -0.02361124 -2.6491849 -8.3048594 10.883211 -381.60653 0 806800 -381.60654 -381.60654 -0.033147931 -0.04607968 -0.062912824 0.0095487103 -381.60654 0 806900 -381.60654 -381.60654 -9.6031475e-06 -2.7080434e-05 3.6680982e-05 -3.8409991e-05 -381.60654 0 806992 -381.60654 -381.60654 -4.4134986e-07 -8.2872826e-07 -2.811154e-07 -2.1420593e-07 -381.60654 0 Loop time of 0.509083 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.444389188 -381.606539859 -381.606539859 Force two-norm initial, final = 5.6311 1.22455e-09 Force max component initial, final = 3.87441 1.05175e-09 Final line search alpha, max atom move = 1 1.05175e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46233 | 0.46233 | 0.46233 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096235 | 0.0096235 | 0.0096235 | 0.0 | 1.89 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.11 Other | | 0.03647 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806992 -380.71684 -380.71684 2458.7367 3235.7621 907.84866 3232.5993 -380.71684 0 807000 -380.84728 -380.84728 -400.22287 -599.17297 -587.70672 -13.788925 -380.84728 0 807100 -380.92895 -380.92895 -107.41618 -60.514604 -162.61904 -99.114888 -380.92895 0 807200 -380.92964 -380.92964 -1.0329768 8.1955717 -3.7322055 -7.5622966 -380.92964 0 807300 -380.92966 -380.92966 0.95832369 -0.20012182 0.15194726 2.9231456 -380.92966 0 807400 -380.92966 -380.92966 0.00056051247 0.0034125488 -0.0016751255 -5.5885939e-05 -380.92966 0 807500 -380.92966 -380.92966 -2.1934162e-08 -5.5459008e-05 3.4444243e-05 2.0948962e-05 -380.92966 0 807600 -380.92966 -380.92966 9.716178e-09 -1.0962609e-08 2.8761064e-08 1.1350079e-08 -380.92966 0 807700 -380.92966 -380.92966 -1.7419415e-09 -1.795816e-09 -1.2383304e-09 -2.1916782e-09 -380.92966 0 807731 -380.92966 -380.92966 1.1759344e-08 9.5012145e-09 1.012113e-08 1.5655689e-08 -380.92966 0 Loop time of 0.641464 on 1 procs for 739 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.716839587 -380.929661208 -380.929661208 Force two-norm initial, final = 6.15165 2.67579e-11 Force max component initial, final = 4.10961 1.99077e-11 Final line search alpha, max atom move = 1 1.99077e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58031 | 0.58031 | 0.58031 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012768 | 0.012768 | 0.012768 | 0.0 | 1.99 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.12 Other | | 0.04749 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807731 -380.02888 -380.02888 2528.9051 3260.0218 715.82596 3610.8675 -380.02888 0 807800 -380.27277 -380.27277 12.965783 3.3712829 1.5295359 33.996529 -380.27277 0 807900 -380.28177 -380.28177 13.926586 -0.070310742 18.230993 23.619075 -380.28177 0 808000 -380.28182 -380.28182 2.1423225 -1.4509763 6.8117255 1.0662184 -380.28182 0 808100 -380.28184 -380.28184 -0.34314193 -1.3792017 -0.40288705 0.75266293 -380.28184 0 808200 -380.28184 -380.28184 -0.15840765 -0.20520552 -0.28889822 0.018880801 -380.28184 0 808300 -380.28184 -380.28184 -0.045968938 -0.10649257 -0.0098681821 -0.021546063 -380.28184 0 808400 -380.28184 -380.28184 -0.088565987 -0.050669657 -0.015711336 -0.19931697 -380.28184 0 808500 -380.28184 -380.28184 -0.01903715 -0.00021278359 -0.028363604 -0.028535061 -380.28184 0 808600 -380.28184 -380.28184 -8.8507258e-05 -8.6884722e-05 -9.7032055e-05 -8.1604996e-05 -380.28184 0 808700 -380.28184 -380.28184 -5.5158405e-07 6.7816203e-07 -1.4363542e-06 -8.9655993e-07 -380.28184 0 808778 -380.28184 -380.28184 -6.5100243e-09 -2.000574e-08 -8.6807179e-09 9.1563846e-09 -380.28184 0 Loop time of 0.908623 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.028875532 -380.281835679 -380.281835679 Force two-norm initial, final = 6.64491 1.23767e-10 Force max component initial, final = 4.60978 2.85519e-11 Final line search alpha, max atom move = 1 2.85519e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82243 | 0.82243 | 0.82243 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 1.95 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.12 Other | | 0.06719 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808778 -379.53021 -379.53021 2225.0359 2442.4064 531.29018 3701.4111 -379.53021 0 808800 -379.75016 -379.75016 -235.50745 -337.7832 66.118269 -434.85743 -379.75016 0 808900 -379.78376 -379.78376 -14.760515 -3.6284789 -34.233436 -6.4196317 -379.78376 0 809000 -379.78533 -379.78533 -0.86659658 0.72661862 -0.99094141 -2.3354669 -379.78533 0 809100 -379.78534 -379.78534 -0.68960327 -0.31372817 -0.72219859 -1.0328831 -379.78534 0 809200 -379.78534 -379.78534 0.0056262541 0.008474057 0.0029317953 0.0054729099 -379.78534 0 809300 -379.78534 -379.78534 7.4506949e-05 0.00013454265 0.00028117948 -0.00019220128 -379.78534 0 809400 -379.78534 -379.78534 9.7493176e-07 1.0209588e-06 -2.5082809e-06 4.4121173e-06 -379.78534 0 809500 -379.78534 -379.78534 4.3968613e-08 4.4723302e-08 1.1462558e-08 7.5719979e-08 -379.78534 0 809530 -379.78534 -379.78534 9.588517e-10 9.3880267e-10 1.9983731e-09 -6.0620691e-11 -379.78534 0 Loop time of 0.632582 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.530211474 -379.785336082 -379.785336082 Force two-norm initial, final = 6.1948 4.36558e-12 Force max component initial, final = 4.74979 2.57651e-12 Final line search alpha, max atom move = 1 2.57651e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57061 | 0.57061 | 0.57061 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 2.13 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.04761 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809530 -379.31632 -379.31632 871.36493 592.6207 165.41893 1856.0552 -379.31632 0 809600 -379.49056 -379.49056 -177.56398 -80.753925 -630.39237 178.45434 -379.49056 0 809700 -379.49678 -379.49678 2.1874815 5.8665841 1.7567886 -1.0609282 -379.49678 0 809800 -379.49679 -379.49679 0.012573545 0.022965871 0.0084141482 0.006340614 -379.49679 0 809900 -379.49679 -379.49679 -3.4197538e-05 0.0009534144 -0.00039275048 -0.00066325654 -379.49679 0 810000 -379.49679 -379.49679 -3.320971e-08 -3.4952304e-08 -3.9355918e-09 -6.0741234e-08 -379.49679 0 810017 -379.49679 -379.49679 7.7075884e-09 7.0551062e-09 6.2912839e-09 9.776375e-09 -379.49679 0 Loop time of 0.412104 on 1 procs for 487 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.316324662 -379.496794358 -379.496794358 Force two-norm initial, final = 3.24405 2.1405e-11 Force max component initial, final = 2.39306 1.26068e-11 Final line search alpha, max atom move = 1 1.26068e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37199 | 0.37199 | 0.37199 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081022 | 0.0081022 | 0.0081022 | 0.0 | 1.97 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.11 Other | | 0.03146 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810017 -379.2123 -379.2123 104.74075 -353.21817 -154.01299 821.45341 -379.2123 0 810100 -379.41878 -379.41878 -14.25236 -39.402326 -6.810541 3.4557869 -379.41878 0 810200 -379.42229 -379.42229 -36.537243 -13.598297 -70.104302 -25.909129 -379.42229 0 810300 -379.42285 -379.42285 5.5843157 6.7254721 1.7286693 8.2988055 -379.42285 0 810400 -379.42286 -379.42286 -0.16458884 -0.19662157 -0.12129142 -0.17585353 -379.42286 0 810500 -379.42286 -379.42286 -0.0001601691 -7.4450941e-05 -0.00031553462 -9.0521732e-05 -379.42286 0 810586 -379.42286 -379.42286 -9.9846708e-05 0.00035091974 9.1327003e-05 -0.00074178687 -379.42286 0 Loop time of 0.50918 on 1 procs for 569 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.212302187 -379.422856318 -379.422856318 Force two-norm initial, final = 2.30943 1.07265e-06 Force max component initial, final = 1.06047 9.56907e-07 Final line search alpha, max atom move = 1 9.56907e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4613 | 0.4613 | 0.4613 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099158 | 0.0099158 | 0.0099158 | 0.0 | 1.95 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.12 Other | | 0.03722 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810586 -379.41241 -379.41241 -652.61066 -857.65957 -541.62048 -558.55191 -379.41241 0 810600 -379.55527 -379.55527 -34.086192 28.034909 -86.360283 -43.933203 -379.55527 0 810700 -379.56317 -379.56317 -9.7079488 2.5633348 -20.180664 -11.506517 -379.56317 0 810800 -379.56327 -379.56327 -0.13967576 -0.23195912 -0.24428176 0.057213599 -379.56327 0 810900 -379.56327 -379.56327 -0.0024830461 -0.0034696595 0.00040780885 -0.0043872876 -379.56327 0 810969 -379.56327 -379.56327 2.8747258e-06 -5.0893422e-05 3.1562669e-05 2.795493e-05 -379.56327 0 Loop time of 0.35308 on 1 procs for 383 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.412407359 -379.563267877 -379.563267877 Force two-norm initial, final = 2.27845 1.62925e-07 Force max component initial, final = 1.10851 6.57071e-08 Final line search alpha, max atom move = 1 6.57071e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32095 | 0.32095 | 0.32095 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065808 | 0.0065808 | 0.0065808 | 0.0 | 1.86 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.12 Other | | 0.02504 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810969 -379.68355 -379.68355 -1466.5336 -2249.6888 -655.10719 -1494.8048 -379.68355 0 811000 -379.85941 -379.85941 23.647373 62.84066 -18.808335 26.909794 -379.85941 0 811100 -379.86156 -379.86156 2.1449894 0.61673783 4.8085021 1.0097283 -379.86156 0 811200 -379.86158 -379.86158 -0.24918532 -0.53221515 0.044191044 -0.25953185 -379.86158 0 811300 -379.86158 -379.86158 -0.17072752 -0.37218487 -0.064839041 -0.075158645 -379.86158 0 811400 -379.86158 -379.86158 0.11725982 0.17936015 0.070677837 0.10174148 -379.86158 0 811500 -379.86158 -379.86158 0.037707446 0.0073537931 0.058887475 0.046881071 -379.86158 0 811600 -379.86158 -379.86158 0.0067296196 -0.00064645578 0.0068238549 0.01401146 -379.86158 0 811617 -379.86158 -379.86158 -0.044166594 -0.08168108 -0.037774927 -0.013043776 -379.86158 0 Loop time of 0.586621 on 1 procs for 648 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.683550151 -379.861575469 -379.861575469 Force two-norm initial, final = 3.93243 0.000119585 Force max component initial, final = 2.90363 0.000105256 Final line search alpha, max atom move = 1 0.000105256 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53083 | 0.53083 | 0.53083 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011382 | 0.011382 | 0.011382 | 0.0 | 1.94 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.12 Other | | 0.04358 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811617 -380.11211 -380.11211 -1306.7828 -1692.2981 -548.92139 -1679.1291 -380.11211 0 811700 -380.28596 -380.28596 105.8611 218.29146 181.91266 -82.620832 -380.28596 0 811800 -380.28841 -380.28841 -14.049052 -6.02388 -8.6657849 -27.457491 -380.28841 0 811900 -380.28851 -380.28851 0.044399028 0.029282248 0.21406949 -0.11015465 -380.28851 0 812000 -380.28851 -380.28851 0.017623468 -0.043943253 0.10546316 -0.0086494994 -380.28851 0 812100 -380.28851 -380.28851 0.00028730647 0.00030283942 0.0005243211 3.4758885e-05 -380.28851 0 812200 -380.28851 -380.28851 2.6598516e-07 1.3605673e-06 -2.2526014e-06 1.6899896e-06 -380.28851 0 812300 -380.28851 -380.28851 3.293404e-09 2.8795869e-08 8.2786483e-09 -2.7194306e-08 -380.28851 0 812354 -380.28851 -380.28851 1.7019805e-08 5.0198127e-08 -4.0004974e-10 1.2613391e-09 -380.28851 0 Loop time of 0.683601 on 1 procs for 737 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.112108485 -380.28850621 -380.28850621 Force two-norm initial, final = 3.41777 6.46154e-11 Force max component initial, final = 2.17812 6.43511e-11 Final line search alpha, max atom move = 1 6.43511e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61255 | 0.61255 | 0.61255 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013677 | 0.013677 | 0.013677 | 0.0 | 2.00 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.12 Other | | 0.05643 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812354 -380.61115 -380.61115 -1508.573 -2212.0627 -679.82049 -1633.8357 -380.61115 0 812400 -380.8066 -380.8066 204.469 137.01354 252.8847 223.50876 -380.8066 0 812500 -380.82586 -380.82586 41.217926 16.094465 14.401102 93.158211 -380.82586 0 812600 -380.82649 -380.82649 7.0506311 9.1192784 6.4620409 5.5705741 -380.82649 0 812700 -380.8265 -380.8265 0.12016874 0.049387997 0.86338821 -0.55226999 -380.8265 0 812800 -380.8265 -380.8265 -0.03411506 -0.050322651 -0.028265001 -0.023757528 -380.8265 0 812900 -380.8265 -380.8265 2.4405197e-06 4.9017927e-06 -1.9666132e-06 4.3863796e-06 -380.8265 0 813000 -380.8265 -380.8265 3.3991075e-07 -1.1056915e-07 1.2933425e-06 -1.6304114e-07 -380.8265 0 813100 -380.8265 -380.8265 -1.6911935e-08 -4.260088e-09 -2.3839192e-08 -2.2636526e-08 -380.8265 0 813119 -380.8265 -380.8265 -5.2278654e-09 -1.1146849e-08 -3.2510356e-09 -1.2857111e-09 -380.8265 0 Loop time of 0.735631 on 1 procs for 765 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.611151784 -380.826495441 -380.826495441 Force two-norm initial, final = 3.83492 1.54231e-11 Force max component initial, final = 2.83431 1.4214e-11 Final line search alpha, max atom move = 1 1.4214e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66825 | 0.66825 | 0.66825 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013456 | 0.013456 | 0.013456 | 0.0 | 1.83 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.08 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.12 Other | | 0.0525 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813119 -381.17832 -381.17832 -1734.7483 -2438.1987 -806.75414 -1959.2921 -381.17832 0 813200 -381.45751 -381.45751 -95.911333 -270.98319 -34.333246 17.582432 -381.45751 0 813300 -381.46694 -381.46694 -16.056671 -7.6533499 -22.161169 -18.355493 -381.46694 0 813400 -381.46695 -381.46695 -0.60928735 -0.35922919 1.0543431 -2.5229759 -381.46695 0 813500 -381.46695 -381.46695 0.093080536 0.051326089 0.09774598 0.13016954 -381.46695 0 813600 -381.46695 -381.46695 1.0859216e-05 1.2138145e-05 9.6100932e-06 1.082941e-05 -381.46695 0 813700 -381.46695 -381.46695 -5.7415217e-08 -8.2049078e-08 -3.8468735e-08 -5.1727837e-08 -381.46695 0 813718 -381.46695 -381.46695 2.4124976e-08 2.8296286e-08 4.0081112e-08 3.9975299e-09 -381.46695 0 Loop time of 0.585282 on 1 procs for 599 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.178320599 -381.466954443 -381.466954443 Force two-norm initial, final = 4.20743 6.40867e-11 Force max component initial, final = 3.10863 5.0744e-11 Final line search alpha, max atom move = 1 5.0744e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51716 | 0.51716 | 0.51716 | 0.0 | 88.36 Neigh | 0.016025 | 0.016025 | 0.016025 | 0.0 | 2.74 Comm | 0.011447 | 0.011447 | 0.011447 | 0.0 | 1.96 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.11 Other | | 0.0399 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813718 -381.811 -381.811 -2321.2314 -3378.5943 -1332.5021 -2252.5977 -381.811 0 813800 -384.10719 -384.10719 -3225.53 -3929.2718 -2014.5135 -3732.8046 -384.10719 0 813900 -384.78237 -384.78237 223.69036 3.7539857 123.09307 544.22403 -384.78237 0 814000 -384.78713 -384.78713 11.363608 1.2860708 19.69867 13.106082 -384.78713 0 814100 -384.78715 -384.78715 0.47304151 -0.41191582 0.53386806 1.2971723 -384.78715 0 814200 -384.78715 -384.78715 -0.35008021 -0.082166163 -1.1505071 0.18243265 -384.78715 0 814300 -384.78715 -384.78715 0.017861107 0.28833769 -0.18620795 -0.048546422 -384.78715 0 814400 -384.78715 -384.78715 -0.093024877 -0.10393166 -0.34577126 0.17062829 -384.78715 0 814500 -384.78715 -384.78715 0.0075637151 0.0044669312 0.0062975896 0.011926625 -384.78715 0 814600 -384.78715 -384.78715 1.3288926e-05 -4.391455e-06 3.6918232e-05 7.3400022e-06 -384.78715 0 814700 -384.78715 -384.78715 1.4608997e-08 1.6413736e-08 1.421126e-08 1.3201996e-08 -384.78715 0 814736 -384.78715 -384.78715 -2.904952e-09 -3.9780714e-09 6.2194188e-09 -1.0956203e-08 -384.78715 0 Loop time of 0.945244 on 1 procs for 1018 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.811000483 -384.787154077 -384.787154077 Force two-norm initial, final = 5.44652 1.68767e-11 Force max component initial, final = 4.27521 1.38696e-11 Final line search alpha, max atom move = 1 1.38696e-11 Iterations, force evaluations = 1018 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85417 | 0.85417 | 0.85417 | 0.0 | 90.37 Neigh | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.17 Comm | 0.019043 | 0.019043 | 0.019043 | 0.0 | 2.01 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.12 Other | | 0.0691 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 15264 ave 15264 max 15264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15264 Ave neighs/atom = 131.586 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814736 -384.95539 -384.95539 -1593.7594 -2067.0467 -1175.1044 -1539.127 -384.95539 0 814800 -385.02373 -385.02373 -4.9125408 -26.200943 36.430443 -24.967123 -385.02373 0 814900 -385.02551 -385.02551 -14.233209 -16.439598 -20.260449 -5.99958 -385.02551 0 815000 -385.02552 -385.02552 -0.023748559 -0.45579188 0.85223195 -0.46768574 -385.02552 0 815100 -385.02552 -385.02552 -0.00019279932 0.0014208854 -0.0020053729 6.0895326e-06 -385.02552 0 815200 -385.02552 -385.02552 9.1383375e-08 1.7253357e-07 2.9677978e-07 -1.9516323e-07 -385.02552 0 815234 -385.02552 -385.02552 -4.1942447e-07 -4.4281339e-07 -3.4330352e-07 -4.7215649e-07 -385.02552 0 Loop time of 0.470175 on 1 procs for 498 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.955388668 -385.025522217 -385.025522217 Force two-norm initial, final = 3.57687 9.03403e-10 Force max component initial, final = 2.54933 5.81335e-10 Final line search alpha, max atom move = 1 5.81335e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42599 | 0.42599 | 0.42599 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083718 | 0.0083718 | 0.0083718 | 0.0 | 1.78 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.13 Other | | 0.03508 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815234 -385.1034 -385.1034 -1196.2893 -1436.9462 -710.99643 -1440.9252 -385.1034 0 815300 -385.14895 -385.14895 2.514206 1.8500183 117.54315 -111.85055 -385.14895 0 815400 -385.14952 -385.14952 6.6278484 1.603692 3.5738567 14.705997 -385.14952 0 815500 -385.14954 -385.14954 1.1400797 2.0783132 -0.12037674 1.4623026 -385.14954 0 815600 -385.14954 -385.14954 -0.025939714 -0.002171408 -0.079533773 0.00388604 -385.14954 0 815700 -385.14954 -385.14954 -0.0008580911 0.0010894209 -0.0030551834 -0.00060851083 -385.14954 0 815800 -385.14954 -385.14954 6.9524439e-05 8.4400435e-05 5.06004e-05 7.3572481e-05 -385.14954 0 815900 -385.14954 -385.14954 -5.2170215e-07 -1.1561843e-06 -1.4310087e-06 1.0220865e-06 -385.14954 0 816000 -385.14954 -385.14954 1.5455162e-09 -7.2009733e-10 2.4378537e-09 2.9187921e-09 -385.14954 0 816012 -385.14954 -385.14954 1.310083e-08 1.9470255e-08 1.3534541e-08 6.2976947e-09 -385.14954 0 Loop time of 0.696535 on 1 procs for 778 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.103400449 -385.149535123 -385.149535123 Force two-norm initial, final = 2.73816 3.23923e-11 Force max component initial, final = 1.77356 2.3951e-11 Final line search alpha, max atom move = 1 2.3951e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62872 | 0.62872 | 0.62872 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013689 | 0.013689 | 0.013689 | 0.0 | 1.97 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.11 Other | | 0.05321 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816012 -385.22664 -385.22664 -938.53173 -685.77062 -592.97415 -1536.8504 -385.22664 0 816100 -385.27504 -385.27504 -43.019954 -79.946429 -20.035713 -29.07772 -385.27504 0 816200 -385.27512 -385.27512 -4.9905614 -4.433441 -8.7726372 -1.765606 -385.27512 0 816300 -385.27512 -385.27512 -1.3353228 -1.0049948 -2.1439263 -0.85704734 -385.27512 0 816400 -385.27512 -385.27512 0.01327462 0.041590315 -0.022936405 0.021169949 -385.27512 0 816500 -385.27512 -385.27512 0.00010158774 9.7779201e-05 5.1331283e-05 0.00015565273 -385.27512 0 816600 -385.27512 -385.27512 6.7162805e-08 9.8453347e-08 4.608373e-08 5.6951338e-08 -385.27512 0 816678 -385.27512 -385.27512 -1.835299e-09 -1.6309869e-09 -2.6779518e-09 -1.1969582e-09 -385.27512 0 Loop time of 0.590069 on 1 procs for 666 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.226641259 -385.275117794 -385.275117794 Force two-norm initial, final = 2.29497 5.05651e-12 Force max component initial, final = 1.88829 3.28235e-12 Final line search alpha, max atom move = 1 3.28235e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53496 | 0.53496 | 0.53496 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011105 | 0.011105 | 0.011105 | 0.0 | 1.88 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.12 Other | | 0.04318 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816678 -385.37477 -385.37477 -728.94375 -264.39682 -225.42538 -1697.009 -385.37477 0 816700 -385.43965 -385.43965 -67.099998 111.52163 -379.58795 66.766329 -385.43965 0 816800 -385.44986 -385.44986 -4.179361 15.170748 -34.122299 6.4134681 -385.44986 0 816900 -385.44995 -385.44995 -0.096182678 0.28225842 -1.224326 0.6535195 -385.44995 0 817000 -385.44995 -385.44995 0.074182628 0.0084080119 0.10842198 0.10571789 -385.44995 0 817100 -385.44995 -385.44995 -3.4126633e-07 2.6484577e-07 -4.0072536e-06 2.7186089e-06 -385.44995 0 817200 -385.44995 -385.44995 2.7677748e-09 5.3454952e-09 -5.1476085e-09 8.1054379e-09 -385.44995 0 817300 -385.44995 -385.44995 1.1241117e-09 7.227264e-10 -1.1516323e-09 3.801241e-09 -385.44995 0 817314 -385.44995 -385.44995 2.1422486e-09 2.6545091e-09 2.0235203e-09 1.7487162e-09 -385.44995 0 Loop time of 0.545677 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.374774176 -385.44995213 -385.44995213 Force two-norm initial, final = 2.24386 5.31363e-12 Force max component initial, final = 2.08025 3.24195e-12 Final line search alpha, max atom move = 1 3.24195e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49747 | 0.49747 | 0.49747 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010296 | 0.010296 | 0.010296 | 0.0 | 1.89 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.11 Other | | 0.03719 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15152 ave 15152 max 15152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15152 Ave neighs/atom = 130.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817314 -385.60795 -385.60795 -1016.8525 193.94702 -399.09792 -2845.4067 -385.60795 0 817400 -385.83198 -385.83198 -7.1277238 -8.2866949 -11.228524 -1.867952 -385.83198 0 817500 -385.83248 -385.83248 -0.79941011 -7.2829015 4.1012726 0.78339854 -385.83248 0 817600 -385.83249 -385.83249 -0.034738066 -0.17453465 0.16054927 -0.090228819 -385.83249 0 817700 -385.83249 -385.83249 -0.0020777556 0.011095091 0.01140049 -0.028728848 -385.83249 0 817800 -385.83249 -385.83249 2.6746503e-05 -4.1801067e-05 4.2399725e-05 7.9640851e-05 -385.83249 0 817900 -385.83249 -385.83249 2.1838963e-08 2.7251005e-08 1.9102679e-08 1.9163206e-08 -385.83249 0 817931 -385.83249 -385.83249 5.0059298e-09 8.7428381e-09 2.0065478e-09 4.2684036e-09 -385.83249 0 Loop time of 0.581414 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.607950078 -385.832486491 -385.832486491 Force two-norm initial, final = 3.61189 1.25291e-11 Force max component initial, final = 3.47713 1.05753e-11 Final line search alpha, max atom move = 1 1.05753e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51463 | 0.51463 | 0.51463 | 0.0 | 88.51 Neigh | 0.012981 | 0.012981 | 0.012981 | 0.0 | 2.23 Comm | 0.011646 | 0.011646 | 0.011646 | 0.0 | 2.00 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.11 Other | | 0.04139 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15300 Ave neighs/atom = 131.897 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817931 -385.97927 -385.97927 33.741016 2582.8159 -17.181169 -2464.4117 -385.97927 0 818000 -386.34802 -386.34802 -317.30377 -658.90563 -1.7484776 -291.2572 -386.34802 0 818100 -386.41439 -386.41439 -35.469207 -74.259218 -29.453177 -2.6952251 -386.41439 0 818200 -386.41737 -386.41737 -3.0463241 -2.7847995 -4.7698807 -1.584292 -386.41737 0 818300 -386.41739 -386.41739 0.20824934 0.2854657 -0.0041699286 0.34345224 -386.41739 0 818400 -386.41739 -386.41739 0.0030937628 0.0044074557 0.011084684 -0.0062108518 -386.41739 0 818500 -386.41739 -386.41739 -0.0023863234 -0.0018397047 -0.0047697705 -0.00054949498 -386.41739 0 818526 -386.41739 -386.41739 -0.00067318998 -0.00082273937 -0.0004649706 -0.00073185996 -386.41739 0 Loop time of 0.578285 on 1 procs for 595 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.979270104 -386.417387283 -386.417387283 Force two-norm initial, final = 4.44665 1.75176e-06 Force max component initial, final = 3.1336 9.77377e-07 Final line search alpha, max atom move = 1 9.77377e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52321 | 0.52321 | 0.52321 | 0.0 | 90.48 Neigh | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.36 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 1.88 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.11 Other | | 0.04132 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818526 -386.47009 -386.47009 509.06768 2445.8161 486.32044 -1404.9335 -386.47009 0 818600 -386.969 -386.969 -539.62124 -287.94281 -912.65318 -418.26773 -386.969 0 818700 -386.97302 -386.97302 -10.125619 -25.784535 -4.5401757 -0.052146368 -386.97302 0 818800 -386.97302 -386.97302 -0.00021407705 -0.00056090778 0.00039214365 -0.00047346701 -386.97302 0 818900 -386.97302 -386.97302 -5.263933e-07 -1.2662111e-07 -6.7565207e-07 -7.7690671e-07 -386.97302 0 818964 -386.97302 -386.97302 4.8644258e-09 1.0069254e-08 3.7975719e-09 7.2645093e-10 -386.97302 0 Loop time of 0.424945 on 1 procs for 438 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.470091677 -386.973024846 -386.973024846 Force two-norm initial, final = 3.81345 1.30215e-11 Force max component initial, final = 2.93393 1.19857e-11 Final line search alpha, max atom move = 1 1.19857e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38422 | 0.38422 | 0.38422 | 0.0 | 90.42 Neigh | 0.0037851 | 0.0037851 | 0.0037851 | 0.0 | 0.89 Comm | 0.0077231 | 0.0077231 | 0.0077231 | 0.0 | 1.82 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.02866 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2128 ave 2128 max 2128 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: 15856 ave 15856 max 15856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15856 Ave neighs/atom = 136.69 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818964 -385.56754 -385.56754 2847.9757 4283.7434 564.30321 3695.8806 -385.56754 0 819000 -385.99122 -385.99122 -566.26262 -182.06773 -992.22199 -524.49815 -385.99122 0 819100 -386.00205 -386.00205 -4.3382186 61.808706 -68.063499 -6.7598625 -386.00205 0 819200 -386.00218 -386.00218 -0.045679003 -0.058491387 -0.013338113 -0.065207508 -386.00218 0 819300 -386.00218 -386.00218 8.7603574e-05 0.00013908212 2.1564834e-05 0.00010216377 -386.00218 0 819400 -386.00218 -386.00218 -1.723846e-08 1.1651086e-08 -4.083349e-08 -2.2532977e-08 -386.00218 0 819423 -386.00218 -386.00218 -1.0725226e-09 -1.7417686e-09 1.0985885e-09 -2.5743876e-09 -386.00218 0 Loop time of 0.452763 on 1 procs for 459 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.567543545 -386.002176568 -386.002176568 Force two-norm initial, final = 7.06981 4.68191e-12 Force max component initial, final = 5.12023 3.07081e-12 Final line search alpha, max atom move = 1 3.07081e-12 Iterations, force evaluations = 459 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41246 | 0.41246 | 0.41246 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081763 | 0.0081763 | 0.0081763 | 0.0 | 1.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.11 Other | | 0.03152 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 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: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15796 Ave neighs/atom = 136.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819423 -383.20722 -383.20722 6312.0313 7245.8379 1549.1688 10141.087 -383.20722 0 819500 -384.14485 -384.14485 109.28023 533.21389 -235.15778 29.784597 -384.14485 0 819600 -384.15413 -384.15413 -52.847002 -60.612825 29.439646 -127.36783 -384.15413 0 819700 -384.15467 -384.15467 0.17404009 -0.42315383 1.2595733 -0.31429924 -384.15467 0 819800 -384.15467 -384.15467 -0.0011042566 0.012679426 -0.019643173 0.0036509774 -384.15467 0 819900 -384.15467 -384.15467 3.4574338e-05 2.4777448e-06 5.7273531e-05 4.3971739e-05 -384.15467 0 820000 -384.15467 -384.15467 1.3878979e-08 -6.4353063e-09 4.8530966e-08 -4.5872435e-10 -384.15467 0 820037 -384.15467 -384.15467 -3.3497677e-09 1.5066801e-09 -5.165953e-09 -6.3900302e-09 -384.15467 0 Loop time of 0.681972 on 1 procs for 614 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.207224621 -384.154673451 -384.154673451 Force two-norm initial, final = 15.3595 1.32765e-11 Force max component initial, final = 12.1555 7.60334e-12 Final line search alpha, max atom move = 1 7.60334e-12 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62966 | 0.62966 | 0.62966 | 0.0 | 92.33 Neigh | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.06 Comm | 0.010643 | 0.010643 | 0.010643 | 0.0 | 1.56 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.09 Other | | 0.04051 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820037 -381.77006 -381.77006 5516.3702 3804.8411 1203.7953 11540.474 -381.77006 0 820100 -382.80281 -382.80281 10.505797 -126.49516 291.74723 -133.73469 -382.80281 0 820200 -383.0103 -383.0103 -73.245045 659.56382 -750.60163 -128.69733 -383.0103 0 820300 -383.01813 -383.01813 -49.919097 -41.770907 -70.871729 -37.114655 -383.01813 0 820400 -383.01815 -383.01815 -0.74866721 -1.8363315 -0.53346902 0.12379886 -383.01815 0 820500 -383.01815 -383.01815 0.0082180243 0.002627284 0.0068271665 0.015199622 -383.01815 0 820600 -383.01815 -383.01815 2.7225548e-06 -1.9641758e-06 1.6641187e-05 -6.5093469e-06 -383.01815 0 820700 -383.01815 -383.01815 5.3396137e-08 9.4255241e-07 -9.0826428e-07 1.2590028e-07 -383.01815 0 820721 -383.01815 -383.01815 1.1204278e-07 3.3098776e-07 1.2993852e-08 -7.8532709e-09 -383.01815 0 Loop time of 0.696712 on 1 procs for 684 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.770061086 -383.018147592 -383.018147592 Force two-norm initial, final = 15.1212 4.20258e-10 Force max component initial, final = 13.9654 4.11355e-10 Final line search alpha, max atom move = 1 4.11355e-10 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62797 | 0.62797 | 0.62797 | 0.0 | 90.13 Neigh | 0.0083368 | 0.0083368 | 0.0083368 | 0.0 | 1.20 Comm | 0.014101 | 0.014101 | 0.014101 | 0.0 | 2.02 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.11 Other | | 0.04541 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820721 -381.92569 -381.92569 3572.8671 1564.4825 419.23744 8734.8815 -381.92569 0 820800 -382.23932 -382.23932 -125.24282 -162.70642 -194.74787 -18.274182 -382.23932 0 820900 -382.24238 -382.24238 80.473187 23.355431 57.606267 160.45786 -382.24238 0 821000 -382.24261 -382.24261 -0.60006369 -6.3330681 5.4735891 -0.94071205 -382.24261 0 821100 -382.24261 -382.24261 0.10234176 -0.088443517 -0.35569337 0.75116217 -382.24261 0 821189 -382.24261 -382.24261 -0.0010284169 -0.00098594511 -0.0014943477 -0.00060495786 -382.24261 0 Loop time of 0.512219 on 1 procs for 468 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.925691792 -382.242607069 -382.242607069 Force two-norm initial, final = 11.1241 3.31014e-06 Force max component initial, final = 10.7714 1.85764e-06 Final line search alpha, max atom move = 1 1.85764e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42993 | 0.42993 | 0.42993 | 0.0 | 83.93 Neigh | 0.039178 | 0.039178 | 0.039178 | 0.0 | 7.65 Comm | 0.0094528 | 0.0094528 | 0.0094528 | 0.0 | 1.85 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.11 Other | | 0.033 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821189 -381.89709 -381.89709 957.21319 499.51089 110.35277 2261.7759 -381.89709 0 821200 -381.91327 -381.91327 -527.70139 194.35184 -934.46739 -842.98863 -381.91327 0 821300 -381.9217 -381.9217 -36.93547 -6.8892876 1.4920379 -105.40916 -381.9217 0 821400 -381.9284 -381.9284 264.73721 199.00145 239.03155 356.17863 -381.9284 0 821500 -381.9367 -381.9367 7.1956186 55.820654 65.150949 -99.384747 -381.9367 0 821600 -381.94031 -381.94031 -127.04595 -98.557263 -137.7026 -144.87799 -381.94031 0 821700 -381.94122 -381.94122 -0.30713517 -0.086324184 1.2951429 -2.1302242 -381.94122 0 821800 -381.94122 -381.94122 0.064773435 0.17070772 0.034219306 -0.010606722 -381.94122 0 821900 -381.94122 -381.94122 -0.0021042065 -0.018680301 0.039102607 -0.026734925 -381.94122 0 821927 -381.94122 -381.94122 -0.0048174798 -0.0050461184 -0.0034272512 -0.0059790697 -381.94122 0 Loop time of 0.708739 on 1 procs for 738 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.897093924 -381.941219619 -381.941219619 Force two-norm initial, final = 2.91475 1.49169e-05 Force max component initial, final = 2.80845 7.41143e-06 Final line search alpha, max atom move = 1 7.41143e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61179 | 0.61179 | 0.61179 | 0.0 | 86.32 Neigh | 0.030573 | 0.030573 | 0.030573 | 0.0 | 4.31 Comm | 0.015156 | 0.015156 | 0.015156 | 0.0 | 2.14 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.04 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.11 Other | | 0.05013 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14952 ave 14952 max 14952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14952 Ave neighs/atom = 128.897 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821927 -381.41424 -381.41424 2231.0519 279.06725 39.806457 6374.2819 -381.41424 0 822000 -381.58837 -381.58837 -24.937628 182.96928 -169.47969 -88.302472 -381.58837 0 822100 -381.61332 -381.61332 -27.191666 -31.89272 -17.264257 -32.418022 -381.61332 0 822200 -381.61337 -381.61337 0.51848433 -2.0285119 3.2644913 0.31947357 -381.61337 0 822300 -381.61337 -381.61337 0.57708298 -0.084973163 1.1409163 0.67530583 -381.61337 0 822400 -381.61337 -381.61337 0.054809665 -0.042498401 0.12376329 0.083164102 -381.61337 0 822500 -381.61337 -381.61337 0.00078515059 0.0026924981 -0.00046781899 0.00013077261 -381.61337 0 822600 -381.61337 -381.61337 1.4164696e-05 3.5124908e-05 1.2432875e-05 -5.0636949e-06 -381.61337 0 822700 -381.61337 -381.61337 -5.2430267e-08 1.7975366e-07 -1.7613563e-07 -1.6090883e-07 -381.61337 0 822800 -381.61337 -381.61337 -5.1673609e-10 -1.3177475e-09 8.3766939e-10 -1.0701301e-09 -381.61337 0 822805 -381.61337 -381.61337 5.3053973e-10 -1.3554629e-09 1.0680097e-09 1.8790724e-09 -381.61337 0 Loop time of 0.833062 on 1 procs for 878 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.414242017 -381.613371765 -381.613371765 Force two-norm initial, final = 8.05788 3.79522e-12 Force max component initial, final = 7.95829 2.34407e-12 Final line search alpha, max atom move = 1 2.34407e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7399 | 0.7399 | 0.7399 | 0.0 | 88.82 Neigh | 0.014336 | 0.014336 | 0.014336 | 0.0 | 1.72 Comm | 0.016942 | 0.016942 | 0.016942 | 0.0 | 2.03 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.12 Other | | 0.06072 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822805 -381.44181 -381.44181 1823.3849 908.91911 349.53013 4211.7054 -381.44181 0 822900 -381.53025 -381.53025 -15.63821 -22.653623 -45.681075 21.420068 -381.53025 0 823000 -381.53151 -381.53151 -2.6470721 -0.3746394 -5.6436601 -1.9229167 -381.53151 0 823100 -381.53151 -381.53151 -0.30307756 -0.12624737 -0.63791589 -0.14506943 -381.53151 0 823200 -381.53151 -381.53151 0.012045224 -0.15958902 0.21748259 -0.021757902 -381.53151 0 823291 -381.53151 -381.53151 0.0011041381 -0.0031416677 -0.00097353756 0.0074276196 -381.53151 0 Loop time of 0.448827 on 1 procs for 486 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.441814098 -381.531510966 -381.531510966 Force two-norm initial, final = 5.51759 1.02781e-05 Force max component initial, final = 5.30632 9.36457e-06 Final line search alpha, max atom move = 1 9.36457e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40586 | 0.40586 | 0.40586 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089154 | 0.0089154 | 0.0089154 | 0.0 | 1.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.03342 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823291 -381.45979 -381.45979 1471.8257 1497.5752 248.17793 2669.7241 -381.45979 0 823300 -381.48623 -381.48623 -681.52294 -1280.5784 -644.09499 -119.89548 -381.48623 0 823400 -381.50538 -381.50538 -54.490099 -41.657056 -52.500517 -69.312726 -381.50538 0 823500 -381.50554 -381.50554 -0.74712647 -0.37442411 -0.58127842 -1.2856769 -381.50554 0 823600 -381.50554 -381.50554 -0.087687655 -0.10282239 -0.014204859 -0.14603571 -381.50554 0 823700 -381.50554 -381.50554 0.00020867796 0.00027966094 0.00313155 -0.002785177 -381.50554 0 823800 -381.50554 -381.50554 2.4137568e-07 2.5426382e-07 -4.1198861e-06 4.5897493e-06 -381.50554 0 823857 -381.50554 -381.50554 2.9969974e-09 1.3779971e-08 5.5949591e-09 -1.0383938e-08 -381.50554 0 Loop time of 0.495277 on 1 procs for 566 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.459790794 -381.505536535 -381.505536535 Force two-norm initial, final = 3.9566 3.64133e-11 Force max component initial, final = 3.37999 1.74842e-11 Final line search alpha, max atom move = 1 1.74842e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44867 | 0.44867 | 0.44867 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097551 | 0.0097551 | 0.0097551 | 0.0 | 1.97 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.12 Other | | 0.03614 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823857 -381.30683 -381.30683 2136.8858 2724.5127 1372.0212 2314.1237 -381.30683 0 823900 -381.36017 -381.36017 201.13889 601.87071 44.525058 -42.979096 -381.36017 0 824000 -381.36366 -381.36366 -5.4552781 2.1655826 -6.175703 -12.355714 -381.36366 0 824100 -381.36371 -381.36371 0.051573512 0.058967982 0.067070829 0.028681725 -381.36371 0 824200 -381.36371 -381.36371 3.7487452e-05 3.624432e-05 -3.1346672e-05 0.00010756471 -381.36371 0 824300 -381.36371 -381.36371 1.129222e-09 5.5998669e-09 -1.2596134e-08 1.0383933e-08 -381.36371 0 824361 -381.36371 -381.36371 -3.6563591e-09 -4.894153e-09 -1.6712697e-08 1.0637772e-08 -381.36371 0 Loop time of 0.474033 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.306825294 -381.363709234 -381.363709234 Force two-norm initial, final = 4.9009 2.62109e-11 Force max component initial, final = 3.46132 2.1319e-11 Final line search alpha, max atom move = 1 2.1319e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42063 | 0.42063 | 0.42063 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012368 | 0.012368 | 0.012368 | 0.0 | 2.61 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.13 Other | | 0.04031 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824361 -380.94728 -380.94728 2146.5106 2895.3987 1616.4279 1927.7052 -380.94728 0 824400 -381.03238 -381.03238 -64.995685 -137.25466 16.145208 -73.877603 -381.03238 0 824500 -381.03793 -381.03793 -20.285181 -32.324121 43.015521 -71.546943 -381.03793 0 824600 -381.0382 -381.0382 0.012695198 2.2530769 0.56514779 -2.7801391 -381.0382 0 824700 -381.03821 -381.03821 -1.0627536 -2.048433 -0.32446614 -0.81536177 -381.03821 0 824800 -381.03821 -381.03821 0.0009362383 -0.0046405764 0.0013915589 0.0060577324 -381.03821 0 824900 -381.03821 -381.03821 8.2504905e-06 1.7663803e-05 8.0184602e-06 -9.3079206e-07 -381.03821 0 825000 -381.03821 -381.03821 4.2537462e-09 1.3570028e-08 9.0596443e-09 -9.8684339e-09 -381.03821 0 825040 -381.03821 -381.03821 3.4929385e-09 3.3492924e-09 9.0970753e-09 -1.9675523e-09 -381.03821 0 Loop time of 0.616692 on 1 procs for 679 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.947281175 -381.038214868 -381.038214868 Force two-norm initial, final = 4.97638 1.33173e-11 Force max component initial, final = 3.69526 1.16498e-11 Final line search alpha, max atom move = 1 1.16498e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55723 | 0.55723 | 0.55723 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012254 | 0.012254 | 0.012254 | 0.0 | 1.99 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.12 Other | | 0.04632 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825040 -380.40874 -380.40874 2166.0798 2852.0997 1801.2436 1844.896 -380.40874 0 825100 -380.57372 -380.57372 -21.372257 -20.796234 -31.740343 -11.580195 -380.57372 0 825200 -380.57742 -380.57742 -29.061261 -36.688685 -33.274569 -17.220529 -380.57742 0 825300 -380.57766 -380.57766 5.6776584 18.349095 0.76998016 -2.0861003 -380.57766 0 825400 -380.57768 -380.57768 -0.88468658 -0.49301986 0.39941764 -2.5604575 -380.57768 0 825500 -380.57768 -380.57768 -0.13153071 -0.5747679 0.36462361 -0.18444784 -380.57768 0 825600 -380.57768 -380.57768 -0.1509723 -0.25682387 -0.11451904 -0.081574001 -380.57768 0 825700 -380.57768 -380.57768 -0.036977695 -0.087654971 -0.053306969 0.030028855 -380.57768 0 825800 -380.57768 -380.57768 0.00011140853 0.000114198 7.3149142e-05 0.00014687846 -380.57768 0 825900 -380.57768 -380.57768 2.3135998e-08 1.0009108e-07 -1.4793739e-07 1.1725431e-07 -380.57768 0 825966 -380.57768 -380.57768 6.9043649e-09 7.8352045e-09 4.7703933e-09 8.1074969e-09 -380.57768 0 Loop time of 0.854394 on 1 procs for 926 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408739915 -380.577676 -380.577676 Force two-norm initial, final = 5.14097 1.87559e-11 Force max component initial, final = 3.6545 1.04082e-11 Final line search alpha, max atom move = 1 1.04082e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76616 | 0.76616 | 0.76616 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016694 | 0.016694 | 0.016694 | 0.0 | 1.95 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.12 Other | | 0.07032 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825966 -379.92696 -379.92696 1746.8324 1881.6751 1515.7557 1843.0664 -379.92696 0 826000 -380.09033 -380.09033 -34.466292 -58.135121 -149.45599 104.19223 -380.09033 0 826100 -380.10715 -380.10715 -18.228492 -24.730633 -31.933178 1.978336 -380.10715 0 826200 -380.10759 -380.10759 1.255536 -7.6200383 -1.3540774 12.740724 -380.10759 0 826300 -380.1076 -380.1076 0.0058452856 -0.071844062 0.1866546 -0.097274684 -380.1076 0 826400 -380.1076 -380.1076 -0.0029744653 -0.0039993286 -0.002422424 -0.0025016432 -380.1076 0 826500 -380.1076 -380.1076 -1.4042385e-06 -9.215469e-07 3.7696378e-07 -3.6681325e-06 -380.1076 0 826600 -380.1076 -380.1076 4.2541923e-08 6.4533981e-08 3.2578442e-08 3.0513346e-08 -380.1076 0 826669 -380.1076 -380.1076 2.6922651e-09 1.2988559e-08 4.2126016e-09 -9.124365e-09 -380.1076 0 Loop time of 0.650528 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.926961054 -380.107599955 -380.107599955 Force two-norm initial, final = 4.28483 2.20303e-11 Force max component initial, final = 2.42058 1.67367e-11 Final line search alpha, max atom move = 1 1.67367e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58854 | 0.58854 | 0.58854 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012731 | 0.012731 | 0.012731 | 0.0 | 1.96 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.04835 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826669 -379.57195 -379.57195 1634.9537 1702.7947 1362.8945 1839.172 -379.57195 0 826700 -379.73832 -379.73832 10.836193 79.306865 -55.134828 8.3365415 -379.73832 0 826800 -379.75734 -379.75734 57.036508 100.38254 55.877495 14.84949 -379.75734 0 826900 -379.75782 -379.75782 -9.9425945 -13.399808 -12.762201 -3.6657741 -379.75782 0 827000 -379.75782 -379.75782 -0.1989932 -0.09069526 -0.42033908 -0.085945261 -379.75782 0 827100 -379.75782 -379.75782 -1.523989e-05 -5.4218642e-05 7.8531329e-06 6.4583787e-07 -379.75782 0 827112 -379.75782 -379.75782 -1.9827658e-05 -3.3731613e-05 -1.5243213e-05 -1.0508146e-05 -379.75782 0 Loop time of 0.399954 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.571952189 -379.757821949 -379.757821949 Force two-norm initial, final = 4.16193 5.12261e-08 Force max component initial, final = 2.37198 4.35359e-08 Final line search alpha, max atom move = 1 4.35359e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36047 | 0.36047 | 0.36047 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081687 | 0.0081687 | 0.0081687 | 0.0 | 2.04 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.04 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.13 Other | | 0.03065 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827112 -379.42213 -379.42213 659.43007 178.89292 866.38266 933.01463 -379.42213 0 827200 -379.60762 -379.60762 14.736478 273.2865 -149.00901 -80.068055 -379.60762 0 827300 -379.61105 -379.61105 -0.28297056 -0.98585177 -0.1800722 0.31701229 -379.61105 0 827400 -379.61106 -379.61106 -1.4900301 -2.3154698 -2.7903168 0.63569635 -379.61106 0 827500 -379.61107 -379.61107 0.35890043 1.1967006 0.64210081 -0.76210011 -379.61107 0 827600 -379.61107 -379.61107 0.051698547 -0.041903002 0.088083778 0.10891486 -379.61107 0 827700 -379.61107 -379.61107 -0.0029293684 -0.0019252713 0.0084458564 -0.01530869 -379.61107 0 827800 -379.61107 -379.61107 0.00018593444 -0.0010316455 -0.0025291374 0.0041185862 -379.61107 0 827900 -379.61107 -379.61107 -4.4086061e-09 -4.1311719e-08 8.9971186e-08 -6.1885286e-08 -379.61107 0 827979 -379.61107 -379.61107 2.1209304e-08 4.6848967e-08 1.0801596e-09 1.5698787e-08 -379.61107 0 Loop time of 0.77705 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.42212598 -379.611068713 -379.611068713 Force two-norm initial, final = 2.50231 6.50707e-11 Force max component initial, final = 1.20551 6.04659e-11 Final line search alpha, max atom move = 1 6.04659e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70379 | 0.70379 | 0.70379 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 1.95 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.12 Other | | 0.05694 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827979 -379.53436 -379.53436 -355.37341 -796.81768 322.84901 -592.15156 -379.53436 0 828000 -379.68861 -379.68861 241.63159 -69.973855 682.1149 112.75371 -379.68861 0 828100 -379.70926 -379.70926 -6.3082447 12.25838 -4.1401005 -27.043014 -379.70926 0 828200 -379.71036 -379.71036 -6.1280887 -4.9791447 1.6369021 -15.042023 -379.71036 0 828300 -379.71038 -379.71038 -1.2117825 -1.7327842 -1.2530469 -0.64951638 -379.71038 0 828400 -379.71038 -379.71038 -9.3783312e-05 0.00010052658 -0.00063222657 0.00025035006 -379.71038 0 828500 -379.71038 -379.71038 -4.7684466e-07 4.2749778e-07 6.0155253e-07 -2.4595843e-06 -379.71038 0 828600 -379.71038 -379.71038 -4.8248172e-08 -5.812464e-08 -5.9979737e-08 -2.664014e-08 -379.71038 0 828614 -379.71038 -379.71038 -4.9723272e-10 -2.6155213e-10 -2.2159433e-09 9.8579731e-10 -379.71038 0 Loop time of 0.575454 on 1 procs for 635 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.534356455 -379.710379105 -379.710379105 Force two-norm initial, final = 2.23013 4.74645e-12 Force max component initial, final = 1.02878 2.85609e-12 Final line search alpha, max atom move = 1 2.85609e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5194 | 0.5194 | 0.5194 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011979 | 0.011979 | 0.011979 | 0.0 | 2.08 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.12 Other | | 0.04325 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828614 -379.78319 -379.78319 -782.35257 -1290.3871 43.487737 -1100.1584 -379.78319 0 828700 -379.93246 -379.93246 -131.27394 17.430863 -248.71376 -162.53892 -379.93246 0 828800 -379.93303 -379.93303 -0.57070466 2.1524039 -2.6257073 -1.2388106 -379.93303 0 828900 -379.93306 -379.93306 0.10131757 0.0010275533 0.26771696 0.035208209 -379.93306 0 829000 -379.93306 -379.93306 7.6893351e-05 0.0023257729 -0.0020878353 -7.2574907e-06 -379.93306 0 829100 -379.93306 -379.93306 7.3255321e-07 -1.1066304e-06 1.7463732e-06 1.5579168e-06 -379.93306 0 829146 -379.93306 -379.93306 1.0168003e-08 7.8438367e-08 4.1523216e-10 -4.8349591e-08 -379.93306 0 Loop time of 0.484734 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.783187644 -379.93306164 -379.93306164 Force two-norm initial, final = 2.70388 4.74309e-10 Force max component initial, final = 1.66238 1.10193e-10 Final line search alpha, max atom move = 1 1.10193e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43484 | 0.43484 | 0.43484 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098507 | 0.0098507 | 0.0098507 | 0.0 | 2.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.12 Other | | 0.03937 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829146 -380.17252 -380.17252 -1912.7979 -2690.4653 -497.60581 -2550.3226 -380.17252 0 829200 -380.35713 -380.35713 28.597704 30.132601 27.853427 27.807085 -380.35713 0 829300 -380.36118 -380.36118 -1.5838859 1.1097757 -6.6792719 0.8178385 -380.36118 0 829400 -380.36126 -380.36126 0.96250139 -1.4096299 3.3293864 0.96774766 -380.36126 0 829500 -380.36126 -380.36126 -0.00069425235 -0.00090430234 -0.00073472605 -0.00044372867 -380.36126 0 829600 -380.36126 -380.36126 1.3818393e-07 2.0658763e-06 -4.3912997e-07 -1.2121945e-06 -380.36126 0 829614 -380.36126 -380.36126 1.0469182e-05 1.089092e-05 1.363742e-05 6.8792068e-06 -380.36126 0 Loop time of 0.408032 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.1725151 -380.361261973 -380.361261973 Force two-norm initial, final = 5.0232 2.401e-08 Force max component initial, final = 3.45576 1.74151e-08 Final line search alpha, max atom move = 1 1.74151e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36972 | 0.36972 | 0.36972 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079489 | 0.0079489 | 0.0079489 | 0.0 | 1.95 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.13 Other | | 0.02975 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829614 -380.74666 -380.74666 -1827.3857 -2262.5548 -672.95571 -2546.6467 -380.74666 0 829700 -380.94485 -380.94485 30.20615 36.477715 27.572656 26.568079 -380.94485 0 829800 -380.94969 -380.94969 -5.6079754 3.6182258 24.842567 -45.284719 -380.94969 0 829900 -380.94974 -380.94974 -0.33022191 2.0659512 -4.6398779 1.583261 -380.94974 0 830000 -380.94974 -380.94974 -0.083191733 -0.072815211 -0.17533412 -0.0014258736 -380.94974 0 830100 -380.94974 -380.94974 -0.00044089181 -0.00030612355 -0.00066187139 -0.00035468048 -380.94974 0 830200 -380.94974 -380.94974 -1.1843124e-07 -1.1171838e-07 -5.6061728e-08 -1.8751361e-07 -380.94974 0 830300 -380.94974 -380.94974 -5.2926638e-10 -8.3311143e-10 -3.0776314e-10 -4.4692456e-10 -380.94974 0 Loop time of 0.638211 on 1 procs for 686 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.746656656 -380.949738264 -380.949738264 Force two-norm initial, final = 4.62676 2.99065e-12 Force max component initial, final = 3.25248 1.05872e-12 Final line search alpha, max atom move = 1 1.05872e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57663 | 0.57663 | 0.57663 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 1.93 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.14 Other | | 0.04832 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830300 -381.38829 -381.38829 -1846.3806 -1974.5598 -1006.0798 -2558.5023 -381.38829 0 830400 -381.64531 -381.64531 -84.297292 270.29158 -456.51186 -66.67159 -381.64531 0 830500 -381.64841 -381.64841 -26.678648 -41.70873 -54.287695 15.960479 -381.64841 0 830600 -381.64864 -381.64864 -0.42804228 -1.3199909 0.47412264 -0.43825854 -381.64864 0 830700 -381.64864 -381.64864 0.0043818706 0.013946036 -0.0090875159 0.0082870913 -381.64864 0 830800 -381.64864 -381.64864 -2.6079335e-06 -3.006221e-06 -2.4088528e-06 -2.4087266e-06 -381.64864 0 830900 -381.64864 -381.64864 -1.2496147e-08 -1.153148e-08 -1.8965727e-08 -6.9912342e-09 -381.64864 0 830942 -381.64864 -381.64864 -8.1424256e-10 8.8134045e-11 -2.0505466e-09 -4.8031515e-10 -381.64864 0 Loop time of 0.621234 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.388291218 -381.648639017 -381.648639017 Force two-norm initial, final = 4.43589 3.07481e-12 Force max component initial, final = 3.25029 2.58994e-12 Final line search alpha, max atom move = 1 2.58994e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53334 | 0.53334 | 0.53334 | 0.0 | 85.85 Neigh | 0.028583 | 0.028583 | 0.028583 | 0.0 | 4.60 Comm | 0.013057 | 0.013057 | 0.013057 | 0.0 | 2.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.11 Other | | 0.04547 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830942 -382.09886 -382.09886 -2136.5413 -2282.0082 -1142.8507 -2984.765 -382.09886 0 831000 -382.26945 -382.26945 -860.87561 -698.90261 -753.7696 -1129.9546 -382.26945 0 831100 -384.65952 -384.65952 127.49034 311.60784 26.142742 44.720451 -384.65952 0 831200 -384.67809 -384.67809 22.988794 21.962607 0.33885664 46.664919 -384.67809 0 831300 -384.67809 -384.67809 0.1026363 0.18320789 0.14967391 -0.02497289 -384.67809 0 831400 -384.67809 -384.67809 0.057989424 0.087019398 0.069320733 0.017628142 -384.67809 0 831500 -384.67809 -384.67809 0.0025906763 0.0075737683 0.0077334716 -0.0075352111 -384.67809 0 831600 -384.67809 -384.67809 0.00021471345 0.00030292031 0.00035636669 -1.5146658e-05 -384.67809 0 831700 -384.67809 -384.67809 1.2325067e-08 -3.6662412e-07 3.2190954e-07 8.1689771e-08 -384.67809 0 831735 -384.67809 -384.67809 6.4613636e-09 6.3235606e-09 4.9360826e-09 8.1244477e-09 -384.67809 0 Loop time of 0.757359 on 1 procs for 793 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.09885745 -384.678093591 -384.678093591 Force two-norm initial, final = 5.01968 1.71999e-11 Force max component initial, final = 3.76554 1.02832e-11 Final line search alpha, max atom move = 1 1.02832e-11 Iterations, force evaluations = 793 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66831 | 0.66831 | 0.66831 | 0.0 | 88.24 Neigh | 0.018708 | 0.018708 | 0.018708 | 0.0 | 2.47 Comm | 0.015305 | 0.015305 | 0.015305 | 0.0 | 2.02 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.12 Other | | 0.054 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15292 ave 15292 max 15292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15292 Ave neighs/atom = 131.828 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831735 -385.16124 -385.16124 -1983.9913 -3063.6908 -859.95918 -2028.3238 -385.16124 0 831800 -385.29791 -385.29791 70.189334 -53.517559 104.52613 159.55944 -385.29791 0 831900 -385.29886 -385.29886 1.582434 1.6748305 1.7045524 1.3679191 -385.29886 0 832000 -385.29887 -385.29887 -0.079282436 0.13314245 -0.206219 -0.16477076 -385.29887 0 832100 -385.29887 -385.29887 -2.6999445e-05 -0.00064308058 0.0002932881 0.00026879414 -385.29887 0 832180 -385.29887 -385.29887 2.0211732e-10 -7.7703792e-10 -4.0414314e-09 5.4248213e-09 -385.29887 0 Loop time of 0.412582 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.161244903 -385.298867501 -385.298867501 Force two-norm initial, final = 4.74976 1.30158e-11 Force max component initial, final = 3.77037 6.66669e-12 Final line search alpha, max atom move = 1 6.66669e-12 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37086 | 0.37086 | 0.37086 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079129 | 0.0079129 | 0.0079129 | 0.0 | 1.92 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03325 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832180 -385.57647 -385.57647 -1942.3873 -2807.1279 -916.1789 -2103.8552 -385.57647 0 832200 -385.64604 -385.64604 334.73432 453.83245 -217.19843 767.56894 -385.64604 0 832300 -385.65302 -385.65302 -2.8067549 2.4542737 -8.3973623 -2.4771762 -385.65302 0 832400 -385.65303 -385.65303 0.0048130596 -0.0087038835 0.0044033008 0.018739761 -385.65303 0 832500 -385.65303 -385.65303 0.0011033353 0.032218327 -0.0072597768 -0.021648544 -385.65303 0 832600 -385.65303 -385.65303 -6.1394832e-06 -3.4627455e-06 -7.7909016e-06 -7.1648025e-06 -385.65303 0 832700 -385.65303 -385.65303 -1.7209268e-08 -3.6436868e-08 -1.8830916e-08 3.6399823e-09 -385.65303 0 832749 -385.65303 -385.65303 2.4231948e-10 3.2409279e-09 -3.0242066e-09 5.1023713e-10 -385.65303 0 Loop time of 0.512352 on 1 procs for 569 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.576468142 -385.653030765 -385.653030765 Force two-norm initial, final = 4.51651 5.69864e-12 Force max component initial, final = 3.44146 3.96695e-12 Final line search alpha, max atom move = 1 3.96695e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46562 | 0.46562 | 0.46562 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096807 | 0.0096807 | 0.0096807 | 0.0 | 1.89 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.12 Other | | 0.03629 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15260 ave 15260 max 15260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15260 Ave neighs/atom = 131.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832749 -385.81461 -385.81461 -1586.3862 -2123.0752 -722.06755 -1914.0158 -385.81461 0 832800 -385.88779 -385.88779 -5.2917295 -3.1925256 -14.997912 2.3152492 -385.88779 0 832900 -385.88791 -385.88791 3.2755481 0.81913171 5.9049192 3.1025933 -385.88791 0 833000 -385.88792 -385.88792 -0.21387554 -0.28915981 -0.16446411 -0.18800271 -385.88792 0 833100 -385.88792 -385.88792 -0.044033135 -0.034181291 -0.046114392 -0.051803721 -385.88792 0 833200 -385.88792 -385.88792 0.00011664735 0.0001011508 0.0001881338 6.0657442e-05 -385.88792 0 833300 -385.88792 -385.88792 -5.6360319e-09 6.438082e-09 -1.3942195e-08 -9.4039825e-09 -385.88792 0 833318 -385.88792 -385.88792 -5.328535e-08 -8.2954929e-08 -4.1095709e-08 -3.5805411e-08 -385.88792 0 Loop time of 0.529714 on 1 procs for 569 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.814607196 -385.887915059 -385.887915059 Force two-norm initial, final = 3.7007 1.21298e-10 Force max component initial, final = 2.59436 1.01202e-10 Final line search alpha, max atom move = 1 1.01202e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47163 | 0.47163 | 0.47163 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010663 | 0.010663 | 0.010663 | 0.0 | 2.01 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.0094731 | 0.0094731 | 0.0094731 | 0.0 | 1.79 Other | | 0.03781 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15292 ave 15292 max 15292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15292 Ave neighs/atom = 131.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833318 -386.05829 -386.05829 -1306.4257 -1667.7148 -591.33971 -1660.2224 -386.05829 0 833400 -386.17815 -386.17815 -51.533082 -71.570292 -16.424803 -66.604151 -386.17815 0 833500 -386.1825 -386.1825 -1.2776088 0.95736592 -2.5606257 -2.2295665 -386.1825 0 833600 -386.18257 -386.18257 2.8277739 3.8888622 9.5534164 -4.9589569 -386.18257 0 833700 -386.18257 -386.18257 -0.046863343 -0.05124974 -0.049925289 -0.039415 -386.18257 0 833800 -386.18257 -386.18257 -1.8200182e-05 0.00021097832 -0.0016029861 0.0013374072 -386.18257 0 833900 -386.18257 -386.18257 2.4410674e-06 2.3203865e-06 1.410332e-06 3.5924838e-06 -386.18257 0 834000 -386.18257 -386.18257 2.8465917e-08 2.645713e-08 5.5601703e-08 3.3389168e-09 -386.18257 0 834100 -386.18257 -386.18257 1.7546485e-08 3.2076809e-08 2.438588e-08 -3.8232333e-09 -386.18257 0 834113 -386.18257 -386.18257 -4.7842478e-09 -3.6799857e-09 -8.4259579e-09 -2.2468e-09 -386.18257 0 Loop time of 0.74769 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.058294672 -386.182571944 -386.182571944 Force two-norm initial, final = 3.09649 1.53288e-11 Force max component initial, final = 2.03181 1.02003e-11 Final line search alpha, max atom move = 1 1.02003e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66674 | 0.66674 | 0.66674 | 0.0 | 89.17 Neigh | 0.0087271 | 0.0087271 | 0.0087271 | 0.0 | 1.17 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 2.40 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.12 Other | | 0.05323 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834113 -386.44745 -386.44745 -1766.2415 -1392.7151 -1148.9948 -2757.0144 -386.44745 0 834200 -386.7333 -386.7333 57.768967 67.499951 32.444181 73.36277 -386.7333 0 834300 -386.73501 -386.73501 0.087850196 0.093588777 0.13311972 0.036842091 -386.73501 0 834400 -386.73501 -386.73501 0.012211973 0.055109652 0.015312323 -0.033786057 -386.73501 0 834440 -386.73501 -386.73501 0.00045224208 -0.0015060298 0.0074127157 -0.0045499597 -386.73501 0 Loop time of 0.309777 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.44745028 -386.735014869 -386.735014869 Force two-norm initial, final = 4.15824 1.10648e-05 Force max component initial, final = 3.34141 8.91017e-06 Final line search alpha, max atom move = 1 8.91017e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27685 | 0.27685 | 0.27685 | 0.0 | 89.37 Neigh | 0.0049925 | 0.0049925 | 0.0049925 | 0.0 | 1.61 Comm | 0.0061026 | 0.0061026 | 0.0061026 | 0.0 | 1.97 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.12 Other | | 0.02142 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15500 ave 15500 max 15500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15500 Ave neighs/atom = 133.621 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834440 -387.20093 -387.20093 -1990.9391 -943.8231 -1428.7832 -3600.2112 -387.20093 0 834500 -387.66381 -387.66381 -28.388522 248.00539 -675.61684 342.44588 -387.66381 0 834600 -387.68906 -387.68906 8.0139475 -6.3974488 11.43874 19.000551 -387.68906 0 834700 -387.68918 -387.68918 2.3117666 1.9101955 1.5005301 3.5245741 -387.68918 0 834800 -387.68918 -387.68918 0.084413035 0.10318004 0.063214189 0.086844875 -387.68918 0 834900 -387.68918 -387.68918 4.8637567e-05 3.2934187e-07 9.3675241e-05 5.1908119e-05 -387.68918 0 835000 -387.68918 -387.68918 1.2855693e-08 1.9894567e-08 1.3031269e-08 5.6412417e-09 -387.68918 0 835041 -387.68918 -387.68918 -1.4995026e-09 2.248803e-09 -3.0167055e-09 -3.7306052e-09 -387.68918 0 Loop time of 0.568554 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.200929634 -387.689179793 -387.689179793 Force two-norm initial, final = 5.00135 6.59531e-12 Force max component initial, final = 4.33151 4.50638e-12 Final line search alpha, max atom move = 1 4.50638e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5121 | 0.5121 | 0.5121 | 0.0 | 90.07 Neigh | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.23 Comm | 0.010654 | 0.010654 | 0.010654 | 0.0 | 1.87 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.12 Other | | 0.04372 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2117 ave 2117 max 2117 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: 15752 ave 15752 max 15752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15752 Ave neighs/atom = 135.793 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835041 -388.29796 -388.29796 -1481.1498 -162.59779 -1578.1349 -2702.7168 -388.29796 0 835100 -388.60103 -388.60103 -85.301601 -45.546003 -76.409623 -133.94918 -388.60103 0 835200 -388.60253 -388.60253 3.19326 5.4847044 -0.24741204 4.3424875 -388.60253 0 835300 -388.60253 -388.60253 0.011431465 0.023974288 0.00088854481 0.0094315616 -388.60253 0 835375 -388.60253 -388.60253 -0.0053246005 -0.00077460245 -0.0082422157 -0.0069569833 -388.60253 0 Loop time of 0.318232 on 1 procs for 334 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.29795605 -388.60252875 -388.60252875 Force two-norm initial, final = 4.04443 1.59109e-05 Force max component initial, final = 3.22341 9.81213e-06 Final line search alpha, max atom move = 1 9.81213e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28978 | 0.28978 | 0.28978 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058 | 0.0058 | 0.0058 | 0.0 | 1.82 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.11 Other | | 0.02223 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15788 ave 15788 max 15788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15788 Ave neighs/atom = 136.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835375 -388.09374 -388.09374 1123.9637 1314.0951 1262.7269 795.06922 -388.09374 0 835400 -388.23089 -388.23089 24.60401 0.37276943 103.10058 -29.66132 -388.23089 0 835500 -388.23156 -388.23156 0.18445327 1.3942252 0.81024334 -1.6511087 -388.23156 0 835600 -388.23156 -388.23156 -0.00023824298 0.00058577964 0.00091659171 -0.0022171003 -388.23156 0 835700 -388.23156 -388.23156 -1.8289145e-06 -9.8883729e-06 -1.3357701e-05 1.775933e-05 -388.23156 0 835800 -388.23156 -388.23156 -2.1849032e-09 4.8343086e-09 -4.6490996e-09 -6.7399187e-09 -388.23156 0 835811 -388.23156 -388.23156 -3.9764852e-09 -2.164862e-08 3.7105925e-09 6.0085718e-09 -388.23156 0 Loop time of 0.412286 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.093737786 -388.231560028 -388.231560028 Force two-norm initial, final = 2.65942 2.72166e-11 Force max component initial, final = 1.56279 2.57784e-11 Final line search alpha, max atom move = 1 2.57784e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37476 | 0.37476 | 0.37476 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007817 | 0.007817 | 0.007817 | 0.0 | 1.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.11 Other | | 0.02915 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15804 ave 15804 max 15804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15804 Ave neighs/atom = 136.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835811 -386.34263 -386.34263 4650.5804 5120.0933 4081.6289 4750.0191 -386.34263 0 835900 -386.76938 -386.76938 -10.565943 -0.49061858 -24.096642 -7.1105694 -386.76938 0 836000 -386.76959 -386.76959 0.64470223 1.6683989 0.26313842 0.0025693228 -386.76959 0 836100 -386.76959 -386.76959 0.078747747 0.16038894 0.070467372 0.0053869338 -386.76959 0 836200 -386.76959 -386.76959 -4.295142e-05 -6.6135257e-05 -8.152423e-05 1.8805226e-05 -386.76959 0 836300 -386.76959 -386.76959 -1.0149497e-08 1.1259699e-08 -2.6706639e-08 -1.5001551e-08 -386.76959 0 836303 -386.76959 -386.76959 3.6344667e-09 7.8582049e-09 6.3292374e-11 2.9819029e-09 -386.76959 0 Loop time of 0.474488 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.342629617 -386.769588668 -386.769588668 Force two-norm initial, final = 9.85271 1.15776e-11 Force max component initial, final = 6.09525 9.41312e-12 Final line search alpha, max atom move = 1 9.41312e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43149 | 0.43149 | 0.43149 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086336 | 0.0086336 | 0.0086336 | 0.0 | 1.82 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.14 Other | | 0.03362 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15772 ave 15772 max 15772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15772 Ave neighs/atom = 135.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836303 -384.30156 -384.30156 7303.4322 7217.2105 5911.6884 8781.3978 -384.30156 0 836400 -385.14791 -385.14791 -10.722766 -25.153648 -80.55661 73.541962 -385.14791 0 836500 -385.15152 -385.15152 -71.05496 -114.67175 -17.201126 -81.292008 -385.15152 0 836600 -385.15161 -385.15161 0.2661047 0.34253835 0.29739238 0.15838336 -385.15161 0 836695 -385.15161 -385.15161 -0.0038661083 -0.013715274 0.0099291782 -0.0078122296 -385.15161 0 Loop time of 0.357086 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.301562781 -385.1516064 -385.1516064 Force two-norm initial, final = 15.5979 2.29909e-05 Force max component initial, final = 10.5081 1.6631e-05 Final line search alpha, max atom move = 1 1.6631e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32416 | 0.32416 | 0.32416 | 0.0 | 90.78 Neigh | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.12 Comm | 0.0068703 | 0.0068703 | 0.0068703 | 0.0 | 1.92 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.15 Other | | 0.02503 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836695 -383.38214 -383.38214 6034.3567 4276.4084 4308.0958 9518.5659 -383.38214 0 836700 -383.75919 -383.75919 391.56142 -158.38771 -372.51263 1705.5846 -383.75919 0 836800 -384.01046 -384.01046 128.6586 280.11216 95.343019 10.520621 -384.01046 0 836900 -384.0137 -384.0137 -1.3199791 3.6328288 -5.0768634 -2.5159025 -384.0137 0 837000 -384.01372 -384.01372 -1.3281114 1.3091707 -2.3559815 -2.9375235 -384.01372 0 837100 -384.01372 -384.01372 -0.022952975 -1.1596257 0.90129381 0.18947298 -384.01372 0 837200 -384.01372 -384.01372 -0.033928242 -0.03542748 -0.037469562 -0.028887684 -384.01372 0 837300 -384.01372 -384.01372 -0.029239948 -0.036814535 -0.010464711 -0.040440599 -384.01372 0 837400 -384.01372 -384.01372 -0.069459972 -0.077434601 -0.066502152 -0.064443162 -384.01372 0 837500 -384.01372 -384.01372 0.0009293404 0.00025815738 0.0022383156 0.00029154823 -384.01372 0 837600 -384.01372 -384.01372 0.00069304604 9.0765007e-05 0.0013642662 0.00062410696 -384.01372 0 837647 -384.01372 -384.01372 -0.0025661793 -0.0023303521 -0.0035688035 -0.0017993822 -384.01372 0 Loop time of 0.891713 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.382136775 -384.013719752 -384.013719752 Force two-norm initial, final = 13.9146 5.74925e-06 Force max component initial, final = 11.5181 4.37367e-06 Final line search alpha, max atom move = 1 4.37367e-06 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80842 | 0.80842 | 0.80842 | 0.0 | 90.66 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.12 Comm | 0.016991 | 0.016991 | 0.016991 | 0.0 | 1.91 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.11 Other | | 0.064 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2128 ave 2128 max 2128 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: 15272 ave 15272 max 15272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15272 Ave neighs/atom = 131.655 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837647 -382.87249 -382.87249 4464.5136 3613.9783 2363.6221 7415.9405 -382.87249 0 837700 -383.19981 -383.19981 177.90921 -73.744555 -386.91912 994.39129 -383.19981 0 837800 -383.43326 -383.43326 -52.204332 228.98805 -383.2767 -2.3243498 -383.43326 0 837900 -383.43804 -383.43804 -17.584138 -25.467692 13.458567 -40.74329 -383.43804 0 838000 -383.43825 -383.43825 0.18374596 -0.0061890937 1.0826227 -0.52519577 -383.43825 0 838100 -383.43825 -383.43825 0.094342916 0.20485525 0.15469013 -0.076516636 -383.43825 0 838200 -383.43825 -383.43825 0.0051906918 -0.00055796534 0.010292224 0.0058378172 -383.43825 0 838300 -383.43825 -383.43825 0.00018859598 0.00039751178 0.00027433999 -0.00010606383 -383.43825 0 838333 -383.43825 -383.43825 -5.5255662e-06 2.8739487e-06 -1.3420523e-05 -6.0301243e-06 -383.43825 0 Loop time of 0.656352 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.872492009 -383.438253222 -383.438253222 Force two-norm initial, final = 10.6915 2.3243e-08 Force max component initial, final = 9.07181 1.66505e-08 Final line search alpha, max atom move = 1 1.66505e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56718 | 0.56718 | 0.56718 | 0.0 | 86.41 Neigh | 0.027613 | 0.027613 | 0.027613 | 0.0 | 4.21 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 2.11 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.12 Other | | 0.04684 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838333 -382.87219 -382.87219 3039.7811 2197.4102 1583.8102 5338.1227 -382.87219 0 838400 -383.04894 -383.04894 114.93769 -19.306834 303.25588 60.864021 -383.04894 0 838500 -383.05472 -383.05472 -29.97764 4.0897392 -11.761311 -82.261348 -383.05472 0 838600 -383.05484 -383.05484 -1.8826252 8.9866164 -8.2491901 -6.3853018 -383.05484 0 838700 -383.05485 -383.05485 -0.037819278 -0.042920417 0.025169139 -0.095706555 -383.05485 0 838800 -383.05485 -383.05485 0.0056737955 -0.0037061139 -0.0043458041 0.025073305 -383.05485 0 838900 -383.05485 -383.05485 3.1201811e-05 -0.00023554368 0.00027916724 4.9981868e-05 -383.05485 0 839000 -383.05485 -383.05485 1.4313392e-07 -6.2478307e-07 -3.8623325e-07 1.4404181e-06 -383.05485 0 839100 -383.05485 -383.05485 4.9542022e-09 1.5745999e-09 1.8984393e-09 1.1389567e-08 -383.05485 0 839151 -383.05485 -383.05485 7.2367668e-09 5.1818304e-09 1.3634745e-08 2.8937246e-09 -383.05485 0 Loop time of 0.746756 on 1 procs for 818 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.872185405 -383.054848515 -383.054848515 Force two-norm initial, final = 7.52861 1.87035e-11 Force max component initial, final = 6.617 1.70225e-11 Final line search alpha, max atom move = 1 1.70225e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67675 | 0.67675 | 0.67675 | 0.0 | 90.63 Neigh | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.12 Comm | 0.014454 | 0.014454 | 0.014454 | 0.0 | 1.94 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.03 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.12 Other | | 0.0535 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2128 ave 2128 max 2128 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839151 -382.5588 -382.5588 2484.0572 2360.4068 1029.4407 4062.3239 -382.5588 0 839200 -382.68437 -382.68437 -239.84724 148.66297 -592.12522 -276.07946 -382.68437 0 839300 -382.70986 -382.70986 -220.95399 -49.842007 -190.19786 -422.82209 -382.70986 0 839400 -382.71123 -382.71123 17.165023 16.782158 5.0449691 29.667941 -382.71123 0 839500 -382.71127 -382.71127 1.3043012 1.9516166 0.12747234 1.8338146 -382.71127 0 839600 -382.71128 -382.71128 -0.14004672 -0.084381528 -0.14491312 -0.19084552 -382.71128 0 839658 -382.71128 -382.71128 -0.00075546778 -0.00065693017 -0.00079502451 -0.00081444867 -382.71128 0 Loop time of 0.483826 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.558797809 -382.711276012 -382.711276012 Force two-norm initial, final = 6.06292 1.97182e-06 Force max component initial, final = 5.06661 1.016e-06 Final line search alpha, max atom move = 1 1.016e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41171 | 0.41171 | 0.41171 | 0.0 | 85.09 Neigh | 0.01951 | 0.01951 | 0.01951 | 0.0 | 4.03 Comm | 0.010393 | 0.010393 | 0.010393 | 0.0 | 2.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.11 Other | | 0.04158 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839658 -382.09739 -382.09739 2378.256 2903.7176 676.67669 3554.3736 -382.09739 0 839700 -382.21251 -382.21251 -91.221694 -388.05623 -386.91825 501.3094 -382.21251 0 839800 -382.22526 -382.22526 49.370897 12.557774 70.640405 64.914512 -382.22526 0 839900 -382.22531 -382.22531 0.02781346 0.03215923 -0.021924037 0.073205187 -382.22531 0 840000 -382.22531 -382.22531 -0.125077 -0.1248578 -0.19426813 -0.056105085 -382.22531 0 840100 -382.22531 -382.22531 -1.5830959e-07 6.1098774e-06 -2.2948959e-06 -4.2899102e-06 -382.22531 0 840200 -382.22531 -382.22531 3.2682557e-09 5.8961316e-09 -2.8107441e-09 6.7193797e-09 -382.22531 0 840300 -382.22531 -382.22531 -2.8683822e-09 -4.2192784e-09 2.555052e-10 -4.6413734e-09 -382.22531 0 840329 -382.22531 -382.22531 -1.1168627e-09 -1.3640436e-09 -1.0749531e-09 -9.115915e-10 -382.22531 0 Loop time of 0.617211 on 1 procs for 671 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.097389491 -382.22530602 -382.22530602 Force two-norm initial, final = 5.89016 2.99391e-12 Force max component initial, final = 4.46167 1.71985e-12 Final line search alpha, max atom move = 1 1.71985e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55848 | 0.55848 | 0.55848 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 1.98 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.12 Other | | 0.04564 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14952 ave 14952 max 14952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14952 Ave neighs/atom = 128.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840329 -381.32576 -381.32576 2405.0984 3531.1921 512.28625 3171.8167 -381.32576 0 840400 -381.54556 -381.54556 75.808697 111.9497 61.631538 53.844853 -381.54556 0 840500 -381.55598 -381.55598 -239.47699 -389.10513 -260.04812 -69.277725 -381.55598 0 840600 -381.55664 -381.55664 -1.63127 -1.5116583 -1.7356734 -1.6464782 -381.55664 0 840700 -381.55665 -381.55665 0.69125716 0.16498925 2.4457869 -0.53700462 -381.55665 0 840800 -381.55665 -381.55665 0.062124531 0.020292919 0.04484728 0.12123339 -381.55665 0 840900 -381.55665 -381.55665 0.025550598 0.023258764 0.025311438 0.028081593 -381.55665 0 841000 -381.55665 -381.55665 0.011929579 0.032674878 0.015074411 -0.011960552 -381.55665 0 841100 -381.55665 -381.55665 -0.00051044885 -0.0002394415 -0.00062494424 -0.00066696082 -381.55665 0 841200 -381.55665 -381.55665 -6.7048026e-08 -2.1082684e-08 -1.7701677e-07 -3.0446206e-09 -381.55665 0 841300 -381.55665 -381.55665 -8.7072165e-09 -1.0579881e-08 -6.0775328e-09 -9.4642354e-09 -381.55665 0 841314 -381.55665 -381.55665 -2.6388353e-09 -2.5103676e-09 -5.4341509e-09 2.801261e-11 -381.55665 0 Loop time of 0.890552 on 1 procs for 985 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.325757661 -381.556653953 -381.556653953 Force two-norm initial, final = 6.19776 7.87399e-12 Force max component initial, final = 4.45544 6.89001e-12 Final line search alpha, max atom move = 1 6.89001e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80537 | 0.80537 | 0.80537 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017355 | 0.017355 | 0.017355 | 0.0 | 1.95 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.12 Other | | 0.06659 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841314 -380.55149 -380.55149 2625.4031 3499.7224 627.26984 3749.2171 -380.55149 0 841400 -380.81117 -380.81117 -0.28694272 -61.285604 71.550182 -11.125406 -380.81117 0 841500 -380.81496 -380.81496 -31.098326 -55.801007 -20.952415 -16.541556 -380.81496 0 841600 -380.81507 -380.81507 3.1146039 -1.6961494 4.255144 6.784817 -380.81507 0 841700 -380.81508 -380.81508 -0.0039385232 -0.0061627554 -0.0040911335 -0.0015616807 -380.81508 0 841800 -380.81508 -380.81508 -0.00024788564 -0.0010840557 0.00077552662 -0.00043512779 -380.81508 0 841900 -380.81508 -380.81508 -6.3821877e-06 -1.209894e-05 -5.675915e-06 -1.3717081e-06 -380.81508 0 842000 -380.81508 -380.81508 -2.5075456e-07 -4.4101252e-07 -1.9508312e-07 -1.1616805e-07 -380.81508 0 842029 -380.81508 -380.81508 1.297047e-08 2.0185039e-08 1.0594298e-08 8.1320737e-09 -380.81508 0 Loop time of 0.645999 on 1 procs for 715 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.551494816 -380.815075456 -380.815075456 Force two-norm initial, final = 6.86674 3.94624e-11 Force max component initial, final = 4.75496 2.57243e-11 Final line search alpha, max atom move = 1 2.57243e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58095 | 0.58095 | 0.58095 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012826 | 0.012826 | 0.012826 | 0.0 | 1.99 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.12 Other | | 0.05131 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842029 -379.88345 -379.88345 2594.3708 3102.8113 549.49633 4130.8047 -379.88345 0 842100 -380.16645 -380.16645 -113.24031 -94.713564 -60.690601 -184.31676 -380.16645 0 842200 -380.17053 -380.17053 -3.8620632 -20.945701 -17.2592 26.618712 -380.17053 0 842300 -380.17064 -380.17064 0.77917809 3.988592 -1.577135 -0.073922682 -380.17064 0 842400 -380.17064 -380.17064 0.12035109 0.36237213 -0.085531311 0.084212445 -380.17064 0 842500 -380.17064 -380.17064 0.10508912 0.17528574 -0.05986166 0.19984329 -380.17064 0 842600 -380.17064 -380.17064 0.056490983 0.08980945 0.11093395 -0.031270454 -380.17064 0 842700 -380.17064 -380.17064 0.028718484 -0.057386219 0.097512039 0.046029632 -380.17064 0 842800 -380.17064 -380.17064 0.006651008 0.0058789456 0.0079278744 0.0061462041 -380.17064 0 842857 -380.17064 -380.17064 1.4807049e-06 6.7323212e-07 -1.9094568e-07 3.9598284e-06 -380.17064 0 Loop time of 0.738495 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.883447332 -380.170642125 -380.170642125 Force two-norm initial, final = 7.04386 1.62712e-08 Force max component initial, final = 5.26716 5.37209e-09 Final line search alpha, max atom move = 1 5.37209e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6667 | 0.6667 | 0.6667 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 1.99 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.13 Other | | 0.05599 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842857 -379.54143 -379.54143 1875.8155 1939.7166 300.49036 3387.2395 -379.54143 0 842900 -379.74353 -379.74353 170.54028 345.86949 478.21579 -312.46445 -379.74353 0 843000 -379.7663 -379.7663 -24.12847 -18.975794 -47.478553 -5.9310626 -379.7663 0 843100 -379.76678 -379.76678 5.76044 10.506188 4.4063204 2.3688116 -379.76678 0 843200 -379.76679 -379.76679 -0.34758801 -1.795935 0.096685416 0.65648555 -379.76679 0 843300 -379.76679 -379.76679 -0.0068082018 -0.0053758846 -0.0012629958 -0.013785725 -379.76679 0 843400 -379.76679 -379.76679 -0.00051261595 -0.0006436689 -0.0006412087 -0.00025297026 -379.76679 0 843500 -379.76679 -379.76679 -1.8497509e-06 -1.9811059e-06 -6.8102071e-06 3.2420602e-06 -379.76679 0 843600 -379.76679 -379.76679 -2.8290327e-07 -2.9731988e-07 -8.3804914e-08 -4.67585e-07 -379.76679 0 843700 -379.76679 -379.76679 9.7142629e-09 1.0293068e-08 7.9558355e-09 1.0893885e-08 -379.76679 0 843741 -379.76679 -379.76679 -2.5758917e-09 -1.5351947e-09 -1.0921114e-09 -5.1003689e-09 -379.76679 0 Loop time of 0.809343 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.541433819 -379.766786551 -379.766786551 Force two-norm initial, final = 5.51903 7.29322e-12 Force max component initial, final = 4.34704 6.54952e-12 Final line search alpha, max atom move = 1 6.54952e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72827 | 0.72827 | 0.72827 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018587 | 0.018587 | 0.018587 | 0.0 | 2.30 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.12 Other | | 0.06132 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843741 -379.36631 -379.36631 659.06445 202.95677 -36.355827 1810.5924 -379.36631 0 843800 -379.53371 -379.53371 73.389534 31.692381 97.175278 91.300944 -379.53371 0 843900 -379.54206 -379.54206 0.88911618 -31.195016 0.31227208 33.550093 -379.54206 0 844000 -379.54217 -379.54217 -0.54359904 -5.4262883 9.1629556 -5.3674644 -379.54217 0 844100 -379.54217 -379.54217 -0.12597658 -0.45706792 0.13777412 -0.058635942 -379.54217 0 844200 -379.54217 -379.54217 -0.011070722 -0.0015534436 -0.01223167 -0.019427053 -379.54217 0 844300 -379.54217 -379.54217 -0.0016584165 0.0061883941 0.011605135 -0.022768779 -379.54217 0 844326 -379.54217 -379.54217 0.00078142884 0.00074250749 -0.002730099 0.004331878 -379.54217 0 Loop time of 0.5309 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.366314882 -379.542168383 -379.542168383 Force two-norm initial, final = 3.09891 1.06513e-05 Force max component initial, final = 2.3328 5.58012e-06 Final line search alpha, max atom move = 1 5.58012e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48033 | 0.48033 | 0.48033 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010753 | 0.010753 | 0.010753 | 0.0 | 2.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.21 Other | | 0.0386 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844326 -379.37195 -379.37195 -142.6027 -482.28783 -553.62707 608.1068 -379.37195 0 844400 -379.54971 -379.54971 3.736926 -100.36433 70.087977 41.487128 -379.54971 0 844500 -379.56003 -379.56003 -1.4425616 -0.27872899 -0.29586841 -3.7530873 -379.56003 0 844600 -379.56004 -379.56004 0.00091494916 -0.11034279 -0.12897949 0.24206713 -379.56004 0 844700 -379.56004 -379.56004 0.0097363998 0.0098835099 0.010183023 0.0091426667 -379.56004 0 844800 -379.56004 -379.56004 6.3643631e-08 1.4951897e-07 2.2467352e-08 1.8944572e-08 -379.56004 0 844885 -379.56004 -379.56004 1.1082186e-08 1.2561549e-08 7.9541992e-09 1.2730809e-08 -379.56004 0 Loop time of 0.494155 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.371950919 -379.560039648 -379.560039648 Force two-norm initial, final = 2.28268 2.58462e-11 Force max component initial, final = 0.784985 1.64193e-11 Final line search alpha, max atom move = 1 1.64193e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44467 | 0.44467 | 0.44467 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098655 | 0.0098655 | 0.0098655 | 0.0 | 2.00 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.13 Other | | 0.0389 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844885 -379.5812 -379.5812 -1046.5754 -1382.9713 -846.12676 -910.62819 -379.5812 0 844900 -379.73194 -379.73194 -57.40262 -48.961323 -23.075718 -100.17082 -379.73194 0 845000 -379.73948 -379.73948 -3.0020581 -0.88482082 -2.8954653 -5.2258881 -379.73948 0 845100 -379.73973 -379.73973 -0.39223651 0.47615251 -0.60821238 -1.0446497 -379.73973 0 845200 -379.73973 -379.73973 -0.0076019742 -0.051870559 0.047964458 -0.018899821 -379.73973 0 845300 -379.73973 -379.73973 0.01291429 0.011612755 0.016113368 0.011016747 -379.73973 0 845303 -379.73973 -379.73973 -0.0016724223 0.0012113251 -0.0022553408 -0.0039732512 -379.73973 0 Loop time of 0.371164 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.58120002 -379.739731747 -379.739731747 Force two-norm initial, final = 2.91553 6.36056e-06 Force max component initial, final = 1.78659 5.12934e-06 Final line search alpha, max atom move = 1 5.12934e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33226 | 0.33226 | 0.33226 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072634 | 0.0072634 | 0.0072634 | 0.0 | 1.96 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.13 Other | | 0.03109 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845303 -379.9255 -379.9255 -1328.4597 -2017.1978 -730.20169 -1237.9795 -379.9255 0 845400 -380.0941 -380.0941 9.5885215 65.339412 -66.897781 30.323933 -380.0941 0 845500 -380.09472 -380.09472 -8.5510576 -12.974807 -5.6511133 -7.0272525 -380.09472 0 845600 -380.09473 -380.09473 0.085735968 -0.099865306 1.0610072 -0.70393394 -380.09473 0 845700 -380.09474 -380.09474 0.081929963 0.11310777 0.049950039 0.082732077 -380.09474 0 845800 -380.09474 -380.09474 4.9062278e-05 5.9218688e-05 4.9502967e-05 3.8465179e-05 -380.09474 0 845900 -380.09474 -380.09474 2.6153242e-08 -3.0387956e-07 3.0702136e-07 7.531793e-08 -380.09474 0 845973 -380.09474 -380.09474 -1.7651864e-09 8.1951691e-10 -4.8507872e-09 -1.264289e-09 -380.09474 0 Loop time of 0.59397 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.925501627 -380.094735047 -380.094735047 Force two-norm initial, final = 3.5155 7.80811e-12 Force max component initial, final = 2.60197 6.235e-12 Final line search alpha, max atom move = 1 6.235e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5367 | 0.5367 | 0.5367 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 2.02 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.13 Other | | 0.04444 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845973 -380.34728 -380.34728 -1517.3675 -2057.052 -985.48739 -1509.563 -380.34728 0 846000 -380.51172 -380.51172 -26.845667 -271.65269 271.15894 -80.043256 -380.51172 0 846100 -380.54632 -380.54632 -81.568344 -198.53496 -80.25833 34.088253 -380.54632 0 846200 -380.54778 -380.54778 2.0818943 3.2754472 0.079264851 2.8909708 -380.54778 0 846300 -380.54778 -380.54778 0.33757435 0.083701887 0.24554855 0.68347261 -380.54778 0 846400 -380.54778 -380.54778 -0.003046895 -0.0079588315 -0.00063757981 -0.00054427367 -380.54778 0 846500 -380.54778 -380.54778 -8.075502e-07 -1.1006367e-05 8.2640167e-06 3.1969932e-07 -380.54778 0 846600 -380.54778 -380.54778 1.7714457e-09 2.8112813e-09 7.0785844e-10 1.7951973e-09 -380.54778 0 846681 -380.54778 -380.54778 -2.5149235e-09 2.6672854e-09 -7.0274006e-09 -3.1846553e-09 -380.54778 0 Loop time of 0.646913 on 1 procs for 708 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.347278348 -380.54778008 -380.54778008 Force two-norm initial, final = 3.7326 1.06205e-11 Force max component initial, final = 2.6449 8.991e-12 Final line search alpha, max atom move = 1 8.991e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58523 | 0.58523 | 0.58523 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 2.02 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.12 Other | | 0.04774 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846681 -380.87998 -380.87998 -1494.3092 -1932.017 -1117.5873 -1433.3233 -380.87998 0 846700 -381.03313 -381.03313 550.3898 -303.65714 1016.7743 938.05224 -381.03313 0 846800 -381.11286 -381.11286 205.13639 282.45315 849.99412 -517.03809 -381.11286 0 846900 -381.12279 -381.12279 6.851783 8.8909921 -5.0722473 16.736604 -381.12279 0 847000 -381.1228 -381.1228 -0.16753353 -0.064412051 -0.25290203 -0.18528652 -381.1228 0 847100 -381.1228 -381.1228 0.015383091 0.037427347 0.090551828 -0.081829902 -381.1228 0 847199 -381.1228 -381.1228 -0.0001162785 -0.00045313563 8.60919e-05 1.8208227e-05 -381.1228 0 Loop time of 0.492336 on 1 procs for 518 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.879983313 -381.122797031 -381.122797031 Force two-norm initial, final = 3.55175 1.08989e-06 Force max component initial, final = 2.472 5.74925e-07 Final line search alpha, max atom move = 1 5.74925e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42025 | 0.42025 | 0.42025 | 0.0 | 85.36 Neigh | 0.025079 | 0.025079 | 0.025079 | 0.0 | 5.09 Comm | 0.010698 | 0.010698 | 0.010698 | 0.0 | 2.17 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.12 Other | | 0.03563 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2135 ave 2135 max 2135 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847199 -381.49385 -381.49385 -2411.5524 -3521.0084 -1561.363 -2152.2857 -381.49385 0 847200 -381.49909 -381.49909 124.50822 -505.96568 619.44059 260.04977 -381.49909 0 847300 -384.38904 -384.38904 -527.04839 -821.94163 -849.73794 90.5344 -384.38904 0 847400 -384.59577 -384.59577 39.280924 22.527944 -1.4880324 96.802861 -384.59577 0 847500 -384.59891 -384.59891 0.56728212 5.7569067 -2.2949806 -1.7600798 -384.59891 0 847600 -384.59892 -384.59892 -0.18681221 -0.20844444 -0.29570249 -0.056289719 -384.59892 0 847700 -384.59892 -384.59892 1.5276146e-05 -3.3886777e-05 -0.00024103613 0.00032075135 -384.59892 0 847800 -384.59892 -384.59892 -0.0001080054 -9.6859977e-05 -4.2311693e-05 -0.00018484453 -384.59892 0 847900 -384.59892 -384.59892 -6.848186e-09 8.4739426e-08 3.6095068e-07 -4.6623467e-07 -384.59892 0 848000 -384.59892 -384.59892 1.3506578e-09 5.4589759e-10 2.3453559e-09 1.16072e-09 -384.59892 0 848022 -384.59892 -384.59892 1.9003889e-09 4.3216724e-09 3.285859e-09 -1.9063647e-09 -384.59892 0 Loop time of 0.764169 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.493846485 -384.598920028 -384.598920028 Force two-norm initial, final = 5.65786 7.94355e-12 Force max component initial, final = 4.4722 5.35771e-12 Final line search alpha, max atom move = 1 5.35771e-12 Iterations, force evaluations = 823 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67572 | 0.67572 | 0.67572 | 0.0 | 88.43 Neigh | 0.018858 | 0.018858 | 0.018858 | 0.0 | 2.47 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 2.02 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.12 Other | | 0.05314 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848022 -384.75587 -384.75587 -1410.2675 -1951.0886 -1125.9926 -1153.7213 -384.75587 0 848100 -384.84089 -384.84089 -19.019857 -51.994595 -0.12732021 -4.9376572 -384.84089 0 848200 -384.8426 -384.8426 -6.2801169 12.488728 -27.082943 -4.2461354 -384.8426 0 848300 -384.84262 -384.84262 -0.17714803 -0.13566447 -0.14523046 -0.25054917 -384.84262 0 848350 -384.84262 -384.84262 0.021518885 0.01124787 0.028396011 0.024912773 -384.84262 0 Loop time of 0.300576 on 1 procs for 328 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.75586829 -384.84262229 -384.84262229 Force two-norm initial, final = 3.22866 5.00448e-05 Force max component initial, final = 2.41207 3.50429e-05 Final line search alpha, max atom move = 1 3.50429e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27217 | 0.27217 | 0.27217 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058177 | 0.0058177 | 0.0058177 | 0.0 | 1.94 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.12 Other | | 0.02218 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848350 -384.9251 -384.9251 -1103.8366 -1493.6055 -725.98559 -1091.9186 -384.9251 0 848400 -384.97641 -384.97641 -86.685638 -28.736745 -125.89588 -105.42429 -384.97641 0 848500 -384.97965 -384.97965 22.715647 20.634056 3.9594058 43.553479 -384.97965 0 848600 -384.97971 -384.97971 -2.3289214 -3.6520615 0.37805378 -3.7127564 -384.97971 0 848700 -384.97971 -384.97971 -0.012579429 -0.14938506 -0.012416938 0.12406371 -384.97971 0 848800 -384.97971 -384.97971 0.0014819251 0.0067367153 -0.0091318479 0.006840908 -384.97971 0 848900 -384.97971 -384.97971 1.3360721e-05 1.6157643e-05 -9.3463941e-05 0.00011738846 -384.97971 0 848954 -384.97971 -384.97971 3.3169784e-05 3.1193685e-05 2.9263922e-05 3.9051745e-05 -384.97971 0 Loop time of 0.548639 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.925100605 -384.97970997 -384.97970997 Force two-norm initial, final = 2.5405 7.49862e-08 Force max component initial, final = 1.84257 4.81063e-08 Final line search alpha, max atom move = 1 4.81063e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49686 | 0.49686 | 0.49686 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010799 | 0.010799 | 0.010799 | 0.0 | 1.97 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.11 Other | | 0.04025 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848954 -385.03139 -385.03139 -991.65561 -982.177 -547.47539 -1445.3144 -385.03139 0 849000 -385.07537 -385.07537 -120.23364 -78.860035 -136.8811 -144.95979 -385.07537 0 849100 -385.07841 -385.07841 78.990707 53.721058 87.508858 95.742205 -385.07841 0 849200 -385.07855 -385.07855 0.38445069 -1.7757908 1.9193875 1.0097554 -385.07855 0 849300 -385.07855 -385.07855 -0.41704067 -1.5383685 -0.77481728 1.0620638 -385.07855 0 849400 -385.07855 -385.07855 6.0159092e-05 -0.00036350948 -0.00046351347 0.0010075002 -385.07855 0 849500 -385.07855 -385.07855 -4.6016505e-07 -1.0484499e-06 -1.0237102e-07 -2.2967429e-07 -385.07855 0 849516 -385.07855 -385.07855 2.6599675e-08 3.1467467e-08 3.3638404e-08 1.4693154e-08 -385.07855 0 Loop time of 0.527746 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.031385712 -385.078552953 -385.078552953 Force two-norm initial, final = 2.34887 1.08381e-10 Force max component initial, final = 1.78098 4.13982e-11 Final line search alpha, max atom move = 1 4.13982e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48047 | 0.48047 | 0.48047 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009886 | 0.009886 | 0.009886 | 0.0 | 1.87 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.12 Other | | 0.03668 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849516 -385.1532 -385.1532 -563.19158 -169.58602 -389.07854 -1130.9102 -385.1532 0 849600 -385.19406 -385.19406 -37.676607 -58.142087 -58.215768 3.3280339 -385.19406 0 849700 -385.19434 -385.19434 -9.5848818 1.0200707 -17.023115 -12.751601 -385.19434 0 849800 -385.19438 -385.19438 -0.060649515 -0.85970416 0.93691021 -0.2591546 -385.19438 0 849900 -385.19438 -385.19438 0.00041625615 0.0016795453 0.0042597114 -0.0046904882 -385.19438 0 850000 -385.19438 -385.19438 3.5261511e-07 -2.5474807e-09 1.192187e-06 -1.3179415e-07 -385.19438 0 850100 -385.19438 -385.19438 -1.3578837e-09 -1.1118369e-09 -2.6115804e-10 -2.7006561e-09 -385.19438 0 850103 -385.19438 -385.19438 1.3315953e-08 7.0364926e-09 7.6983783e-09 2.5212988e-08 -385.19438 0 Loop time of 0.542853 on 1 procs for 587 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.153195521 -385.194378418 -385.194378418 Force two-norm initial, final = 1.61575 3.3728e-11 Force max component initial, final = 1.39169 3.10287e-11 Final line search alpha, max atom move = 1 3.10287e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49187 | 0.49187 | 0.49187 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01047 | 0.01047 | 0.01047 | 0.0 | 1.93 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.12 Other | | 0.03976 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2143 ave 2143 max 2143 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850103 -385.29021 -385.29021 -172.99259 330.64545 1.0225576 -850.64577 -385.29021 0 850200 -385.35591 -385.35591 84.911418 30.21176 144.51639 80.006103 -385.35591 0 850300 -385.36167 -385.36167 -3.3293535 -4.9564612 3.5321259 -8.5637252 -385.36167 0 850400 -385.36176 -385.36176 0.86089617 1.515047 0.21434713 0.85329434 -385.36176 0 850500 -385.36176 -385.36176 0.072101374 -0.34847241 0.038135165 0.52664137 -385.36176 0 850600 -385.36176 -385.36176 0.029196384 -0.067781988 0.058528684 0.096842457 -385.36176 0 850700 -385.36176 -385.36176 0.047802843 0.083332782 0.037390591 0.022685155 -385.36176 0 850800 -385.36176 -385.36176 0.070658904 0.080950403 0.11214633 0.018879979 -385.36176 0 850900 -385.36176 -385.36176 4.824619e-07 -8.936009e-06 4.099706e-05 -3.0613665e-05 -385.36176 0 851000 -385.36176 -385.36176 -2.4168602e-08 -2.2832879e-08 1.0081364e-07 -1.5048657e-07 -385.36176 0 851100 -385.36176 -385.36176 3.5482837e-09 -7.4530355e-10 7.8038524e-09 3.5863022e-09 -385.36176 0 851116 -385.36176 -385.36176 -2.4317473e-09 -8.3457969e-09 8.7619368e-10 1.7436125e-10 -385.36176 0 Loop time of 0.964652 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.290213399 -385.361756052 -385.361756052 Force two-norm initial, final = 1.27517 1.03637e-11 Force max component initial, final = 1.04552 1.01877e-11 Final line search alpha, max atom move = 1 1.01877e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8624 | 0.8624 | 0.8624 | 0.0 | 89.40 Neigh | 0.014872 | 0.014872 | 0.014872 | 0.0 | 1.54 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 1.94 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.11 Other | | 0.06745 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2124 ave 2124 max 2124 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: 15268 ave 15268 max 15268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15268 Ave neighs/atom = 131.621 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851116 -385.50474 -385.50474 -545.18059 1434.9659 -220.05634 -2850.4513 -385.50474 0 851200 -385.7225 -385.7225 8.9796624 -1.9431534 14.342533 14.539608 -385.7225 0 851300 -385.72366 -385.72366 -10.807526 -4.3917871 -6.7143413 -21.316449 -385.72366 0 851400 -385.72368 -385.72368 0.092343445 0.43848643 0.082027626 -0.24348373 -385.72368 0 851500 -385.72368 -385.72368 -1.2688698e-06 9.4797369e-06 -5.0530558e-06 -8.2332904e-06 -385.72368 0 851553 -385.72368 -385.72368 3.4894133e-09 -2.0414244e-09 -1.1167074e-09 1.3626372e-08 -385.72368 0 Loop time of 0.424535 on 1 procs for 437 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.504742689 -385.723683655 -385.723683655 Force two-norm initial, final = 3.98028 3.6039e-11 Force max component initial, final = 3.48478 1.67355e-11 Final line search alpha, max atom move = 1 1.67355e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36674 | 0.36674 | 0.36674 | 0.0 | 86.39 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 4.58 Comm | 0.0087702 | 0.0087702 | 0.0087702 | 0.0 | 2.07 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.10 Other | | 0.02909 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851553 -385.62505 -385.62505 878.84817 4361.2217 204.50311 -1929.1803 -385.62505 0 851600 -385.94029 -385.94029 -169.75377 618.03088 726.82766 -1854.1198 -385.94029 0 851700 -386.25761 -386.25761 -89.125514 -102.87179 -113.03285 -51.471901 -386.25761 0 851800 -386.25899 -386.25899 4.7317647 2.9845996 3.6569523 7.5537423 -386.25899 0 851900 -386.25899 -386.25899 0.027618012 0.024980405 0.03264391 0.025229721 -386.25899 0 851959 -386.25899 -386.25899 0.0001059955 -0.00010112573 0.0002190461 0.00020006612 -386.25899 0 Loop time of 0.391485 on 1 procs for 406 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.625054249 -386.258991569 -386.258991569 Force two-norm initial, final = 5.86922 4.45949e-07 Force max component initial, final = 5.29833 2.63076e-07 Final line search alpha, max atom move = 1 2.63076e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34602 | 0.34602 | 0.34602 | 0.0 | 88.39 Neigh | 0.0094485 | 0.0094485 | 0.0094485 | 0.0 | 2.41 Comm | 0.0077369 | 0.0077369 | 0.0077369 | 0.0 | 1.98 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.29 Other | | 0.02707 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15868 ave 15868 max 15868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15868 Ave neighs/atom = 136.793 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851959 -385.78367 -385.78367 1088.4702 3155.0961 314.10563 -203.79127 -385.78367 0 852000 -386.27343 -386.27343 -18.286947 139.13583 82.057051 -276.05372 -386.27343 0 852100 -386.27649 -386.27649 -20.885302 -5.3321452 -27.047906 -30.275854 -386.27649 0 852200 -386.2765 -386.2765 0.19296216 1.8766619 -0.73759565 -0.56017975 -386.2765 0 852300 -386.2765 -386.2765 -0.075392833 -0.14797432 -0.33024607 0.2520419 -386.2765 0 852400 -386.2765 -386.2765 2.9280326e-06 -1.2867652e-05 2.1928085e-05 -2.7633523e-07 -386.2765 0 852480 -386.2765 -386.2765 3.783109e-09 5.9933434e-09 2.4417164e-09 2.9142672e-09 -386.2765 0 Loop time of 0.485799 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.783670036 -386.276498148 -386.276498148 Force two-norm initial, final = 4.20613 9.05256e-12 Force max component initial, final = 3.78622 7.15675e-12 Final line search alpha, max atom move = 1 7.15675e-12 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4427 | 0.4427 | 0.4427 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088909 | 0.0088909 | 0.0088909 | 0.0 | 1.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.11 Other | | 0.03357 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852480 -385.83017 -385.83017 1096.1928 2629.9777 -432.88741 1091.488 -385.83017 0 852500 -385.84301 -385.84301 -14.388976 1.6505108 20.680594 -65.498033 -385.84301 0 852600 -385.84379 -385.84379 -2.0175931 -5.8275384 -0.40952152 0.18428069 -385.84379 0 852700 -385.84379 -385.84379 -0.87754113 -0.77314023 0.27538906 -2.1348722 -385.84379 0 852800 -385.84379 -385.84379 -0.10294266 -0.021442266 -0.22537182 -0.062013896 -385.84379 0 852900 -385.84379 -385.84379 -0.030766374 -0.030926287 -0.025249671 -0.036123165 -385.84379 0 852992 -385.84379 -385.84379 -0.0021238495 -0.00076797549 -0.0049456157 -0.00065795729 -385.84379 0 Loop time of 0.47663 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.830167726 -385.843793044 -385.843793044 Force two-norm initial, final = 3.46146 1.78813e-05 Force max component initial, final = 3.14913 5.93571e-06 Final line search alpha, max atom move = 1 5.93571e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43269 | 0.43269 | 0.43269 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089011 | 0.0089011 | 0.0089011 | 0.0 | 1.87 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.11 Other | | 0.0344 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 15836 ave 15836 max 15836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15836 Ave neighs/atom = 136.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852992 -383.73775 -383.73775 4454.2734 7682.4256 -479.67436 6160.069 -383.73775 0 853000 -384.24071 -384.24071 -3731.4294 -7700.6519 -1019.6633 -2473.9731 -384.24071 0 853100 -384.39175 -384.39175 -1.4879231 -11.102087 6.1819411 0.45637706 -384.39175 0 853200 -384.39193 -384.39193 -0.96759796 -0.40492783 -3.682575 1.184709 -384.39193 0 853300 -384.39194 -384.39194 -0.62204196 0.58560683 -1.47515 -0.97658273 -384.39194 0 853400 -384.39194 -384.39194 -0.033335102 -0.019100005 -0.044267492 -0.036637809 -384.39194 0 853500 -384.39194 -384.39194 -1.0831533e-05 -0.00013956077 -2.8739793e-05 0.00013580597 -384.39194 0 853600 -384.39194 -384.39194 -9.6453238e-09 -1.7563663e-08 -5.0175225e-08 3.8802916e-08 -384.39194 0 853659 -384.39194 -384.39194 1.2324542e-09 -5.245148e-09 2.0621445e-10 8.7362962e-09 -384.39194 0 Loop time of 0.646101 on 1 procs for 667 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.737751054 -384.391937032 -384.391937032 Force two-norm initial, final = 12.0787 1.29081e-11 Force max component initial, final = 9.21184 1.04398e-11 Final line search alpha, max atom move = 1 1.04398e-11 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57159 | 0.57159 | 0.57159 | 0.0 | 88.47 Neigh | 0.014467 | 0.014467 | 0.014467 | 0.0 | 2.24 Comm | 0.012621 | 0.012621 | 0.012621 | 0.0 | 1.95 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.11 Other | | 0.04657 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853659 -381.48192 -381.48192 4245.9015 4073.7283 -1696.9263 10360.902 -381.48192 0 853700 -382.78388 -382.78388 -982.68906 -530.43257 -2513.7176 96.083049 -382.78388 0 853800 -382.88261 -382.88261 146.5424 117.65936 -201.96461 523.93245 -382.88261 0 853900 -383.03246 -383.03246 -15.476361 -44.377093 -24.754531 22.70254 -383.03246 0 854000 -383.03256 -383.03256 -1.3357456 0.74113994 -0.73186193 -4.0165148 -383.03256 0 854100 -383.03256 -383.03256 -0.18675637 -0.3654184 -0.019920094 -0.17493062 -383.03256 0 854200 -383.03256 -383.03256 -0.18276062 -0.56752852 0.23585341 -0.21660674 -383.03256 0 854300 -383.03256 -383.03256 -0.049165174 -0.091798504 -0.014212249 -0.041484769 -383.03256 0 854333 -383.03256 -383.03256 0.020751344 0.040166459 0.053700395 -0.031612822 -383.03256 0 Loop time of 0.621337 on 1 procs for 674 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.481919818 -383.032557229 -383.032557229 Force two-norm initial, final = 13.9957 9.98636e-05 Force max component initial, final = 12.4919 6.60191e-05 Final line search alpha, max atom move = 1 6.60191e-05 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54945 | 0.54945 | 0.54945 | 0.0 | 88.43 Neigh | 0.014469 | 0.014469 | 0.014469 | 0.0 | 2.33 Comm | 0.012254 | 0.012254 | 0.012254 | 0.0 | 1.97 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.12 Other | | 0.04428 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15304 ave 15304 max 15304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15304 Ave neighs/atom = 131.931 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854333 -381.66525 -381.66525 3396.8118 1312.6565 -547.82118 9425.6003 -381.66525 0 854400 -382.08001 -382.08001 -100.92698 -113.57409 -117.84234 -71.364498 -382.08001 0 854500 -382.08918 -382.08918 -10.666119 -0.25347759 -13.912872 -17.832006 -382.08918 0 854600 -382.0892 -382.0892 0.73430141 0.68272096 1.2970449 0.22313831 -382.0892 0 854700 -382.0892 -382.0892 0.03657669 0.017301534 0.03138858 0.061039955 -382.0892 0 854800 -382.0892 -382.0892 0.00065044082 0.00073536288 0.00076937666 0.00044658294 -382.0892 0 854900 -382.0892 -382.0892 -2.3271885e-07 -2.450061e-06 7.0114769e-07 1.0507567e-06 -382.0892 0 855000 -382.0892 -382.0892 -1.4416887e-08 -9.2172082e-09 -9.3634089e-09 -2.4670042e-08 -382.0892 0 855041 -382.0892 -382.0892 -6.1650345e-09 1.6969286e-09 -1.1940262e-08 -8.25177e-09 -382.0892 0 Loop time of 0.658146 on 1 procs for 708 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.665246392 -382.089204439 -382.089204439 Force two-norm initial, final = 11.9337 1.81774e-11 Force max component initial, final = 11.5982 1.48112e-11 Final line search alpha, max atom move = 1 1.48112e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5898 | 0.5898 | 0.5898 | 0.0 | 89.62 Neigh | 0.0035877 | 0.0035877 | 0.0035877 | 0.0 | 0.55 Comm | 0.012641 | 0.012641 | 0.012641 | 0.0 | 1.92 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.12 Other | | 0.05119 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855041 -381.18306 -381.18306 3701.1162 1817.0799 122.01889 9164.2497 -381.18306 0 855100 -381.51712 -381.51712 5.2641779 -204.70261 88.82257 131.67258 -381.51712 0 855200 -381.58738 -381.58738 -37.993 8.0357553 1.5573381 -123.57209 -381.58738 0 855300 -381.58795 -381.58795 -0.51262784 10.682028 -8.5985547 -3.621357 -381.58795 0 855400 -381.588 -381.588 -5.4126364 2.2975468 -8.026777 -10.508679 -381.588 0 855500 -381.588 -381.588 -0.048200449 -0.38488961 0.20251405 0.037774213 -381.588 0 855600 -381.588 -381.588 0.037461214 0.00031989356 0.030936383 0.081127365 -381.588 0 855668 -381.588 -381.588 -0.016619968 -0.011062629 0.00042255967 -0.039219835 -381.588 0 Loop time of 0.578723 on 1 procs for 627 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.183063881 -381.588001589 -381.588001589 Force two-norm initial, final = 11.7172 5.19379e-05 Force max component initial, final = 11.3595 4.84488e-05 Final line search alpha, max atom move = 1 4.84488e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52096 | 0.52096 | 0.52096 | 0.0 | 90.02 Neigh | 0.002588 | 0.002588 | 0.002588 | 0.0 | 0.45 Comm | 0.011483 | 0.011483 | 0.011483 | 0.0 | 1.98 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.12 Other | | 0.04285 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 14976 ave 14976 max 14976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14976 Ave neighs/atom = 129.103 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855668 -381.20422 -381.20422 1824.5941 -19.724882 -136.50177 5630.0089 -381.20422 0 855700 -381.31299 -381.31299 -323.40406 -212.88594 -728.34529 -28.980937 -381.31299 0 855800 -381.3978 -381.3978 319.25566 143.07321 181.44067 633.25309 -381.3978 0 855900 -381.4021 -381.4021 -5.3331812 -20.612806 5.0628523 -0.4495897 -381.4021 0 856000 -381.4022 -381.4022 -5.630969 -3.9891116 -5.6170069 -7.2867883 -381.4022 0 856100 -381.40221 -381.40221 -0.043461143 -0.22768148 0.17302112 -0.075723067 -381.40221 0 856200 -381.40221 -381.40221 0.056673809 -0.01912449 0.2736871 -0.084541183 -381.40221 0 856300 -381.40221 -381.40221 -0.073133463 -0.098291011 -0.08735103 -0.033758347 -381.40221 0 856400 -381.40221 -381.40221 0.0015226175 0.001467021 0.0023168316 0.00078399981 -381.40221 0 856500 -381.40221 -381.40221 1.1562847e-05 1.386282e-05 2.3141665e-06 1.8511555e-05 -381.40221 0 856510 -381.40221 -381.40221 1.7344421e-07 -7.0946437e-07 6.6772852e-07 5.620685e-07 -381.40221 0 Loop time of 0.796691 on 1 procs for 842 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.204220293 -381.402208263 -381.402208263 Force two-norm initial, final = 7.14278 1.63351e-09 Force max component initial, final = 7.05739 8.9765e-10 Final line search alpha, max atom move = 1 8.9765e-10 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68288 | 0.68288 | 0.68288 | 0.0 | 85.71 Neigh | 0.031241 | 0.031241 | 0.031241 | 0.0 | 3.92 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.12 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.12 Other | | 0.06456 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856510 -381.32896 -381.32896 1376.8683 819.53897 39.795518 3271.2703 -381.32896 0 856600 -381.3845 -381.3845 19.570461 7.2300453 32.116279 19.365058 -381.3845 0 856700 -381.38525 -381.38525 -0.94220407 -1.9442252 -2.4396036 1.5572166 -381.38525 0 856800 -381.38526 -381.38526 0.48851795 0.21125887 0.38495029 0.86934468 -381.38526 0 856900 -381.38526 -381.38526 0.006033967 -0.024976309 0.0093788006 0.033699409 -381.38526 0 857000 -381.38526 -381.38526 2.5786245e-05 -0.00023418463 0.00024286648 6.8676877e-05 -381.38526 0 857005 -381.38526 -381.38526 -0.00023941838 4.6288621e-05 -0.00039602245 -0.00036852132 -381.38526 0 Loop time of 0.45047 on 1 procs for 495 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.328963991 -381.385256528 -381.385256528 Force two-norm initial, final = 4.35504 6.89439e-07 Force max component initial, final = 4.13728 5.02482e-07 Final line search alpha, max atom move = 1 5.02482e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40626 | 0.40626 | 0.40626 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087516 | 0.0087516 | 0.0087516 | 0.0 | 1.94 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.03482 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857005 -381.34521 -381.34521 1731.8981 2044.1158 708.43354 2443.1449 -381.34521 0 857100 -381.38814 -381.38814 -60.330056 -145.54853 -27.48024 -7.961401 -381.38814 0 857200 -381.3888 -381.3888 5.078221 15.419786 -3.7154093 3.530286 -381.3888 0 857300 -381.38884 -381.38884 0.01892199 0.012803606 0.021966632 0.021995731 -381.38884 0 857400 -381.38884 -381.38884 3.395118e-06 3.6466651e-06 3.4097962e-06 3.1288928e-06 -381.38884 0 857451 -381.38884 -381.38884 -3.7502758e-08 1.2433445e-07 1.9478957e-07 -4.316323e-07 -381.38884 0 Loop time of 0.410167 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.3452118 -381.388842276 -381.388842276 Force two-norm initial, final = 4.19011 6.26502e-10 Force max component initial, final = 3.09953 5.48548e-10 Final line search alpha, max atom move = 1 5.48548e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3688 | 0.3688 | 0.3688 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079269 | 0.0079269 | 0.0079269 | 0.0 | 1.93 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.12 Other | | 0.03288 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857451 -381.18239 -381.18239 2259.8137 2774.6182 1920.8001 2084.023 -381.18239 0 857500 -381.23478 -381.23478 -92.994298 -262.28128 78.638167 -95.339779 -381.23478 0 857600 -381.23657 -381.23657 0.41639844 -2.1381397 7.5667099 -4.1793748 -381.23657 0 857700 -381.2366 -381.2366 4.2859874 5.9327772 3.3914944 3.5336906 -381.2366 0 857800 -381.2366 -381.2366 1.0819738 1.156101 1.2110535 0.878767 -381.2366 0 857900 -381.2366 -381.2366 -0.010275482 -0.022289217 -0.019547741 0.011010511 -381.2366 0 858000 -381.2366 -381.2366 -0.014906533 -0.020156867 -0.008930789 -0.015631944 -381.2366 0 858100 -381.2366 -381.2366 -0.014763765 -0.014188202 -0.03328222 0.0031791282 -381.2366 0 858200 -381.2366 -381.2366 -4.0196369e-07 -1.7815376e-07 6.4934482e-06 -7.5211855e-06 -381.2366 0 858291 -381.2366 -381.2366 1.0462949e-08 1.2912577e-08 2.304113e-08 -4.5648618e-09 -381.2366 0 Loop time of 0.757521 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.182387753 -381.236596629 -381.236596629 Force two-norm initial, final = 5.08741 3.4901e-11 Force max component initial, final = 3.53314 2.94415e-11 Final line search alpha, max atom move = 1 2.94415e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68278 | 0.68278 | 0.68278 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 1.96 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.12 Other | | 0.05891 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858291 -380.80228 -380.80228 2368.7564 2940.8716 2279.7936 1885.604 -380.80228 0 858300 -380.87824 -380.87824 -1360.6613 -2017.2928 233.04257 -2297.7337 -380.87824 0 858400 -380.90764 -380.90764 -13.234094 -2.1909588 -1.5430466 -35.968278 -380.90764 0 858500 -380.90816 -380.90816 7.3764636 10.569324 9.159092 2.4009751 -380.90816 0 858600 -380.90818 -380.90818 0.19066671 0.27232241 0.75930071 -0.459623 -380.90818 0 858700 -380.90818 -380.90818 -0.012730386 -0.015842289 -0.0064986933 -0.015850175 -380.90818 0 858800 -380.90818 -380.90818 -2.3926324e-08 4.8664012e-08 -1.583976e-07 3.7954612e-08 -380.90818 0 858900 -380.90818 -380.90818 -4.2114979e-09 6.8853463e-10 4.1399079e-09 -1.7462936e-08 -380.90818 0 858919 -380.90818 -380.90818 5.0345934e-09 3.4913725e-09 2.1957336e-09 9.416674e-09 -380.90818 0 Loop time of 0.573497 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.802282046 -380.9081814 -380.9081814 Force two-norm initial, final = 5.42897 1.64541e-11 Force max component initial, final = 3.76079 1.20678e-11 Final line search alpha, max atom move = 1 1.20678e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51766 | 0.51766 | 0.51766 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011664 | 0.011664 | 0.011664 | 0.0 | 2.03 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.12 Other | | 0.04334 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858919 -380.29832 -380.29832 2338.7818 2630.4839 2302.9189 2082.9427 -380.29832 0 859000 -380.4611 -380.4611 -17.113513 -31.458574 -9.6319181 -10.250047 -380.4611 0 859100 -380.46274 -380.46274 9.2470931 15.294877 12.619592 -0.17318932 -380.46274 0 859200 -380.46277 -380.46277 -1.4716171 -1.2067793 -1.9113429 -1.2967292 -380.46277 0 859300 -380.46277 -380.46277 -0.0062853153 0.0089012078 -0.030168308 0.0024111547 -380.46277 0 859400 -380.46277 -380.46277 -0.00057279969 -0.00061754227 -0.00081421347 -0.00028664332 -380.46277 0 859478 -380.46277 -380.46277 -9.9712226e-05 -1.7147444e-05 -0.00041722361 0.00013523438 -380.46277 0 Loop time of 0.499617 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.298318724 -380.462768624 -380.462768624 Force two-norm initial, final = 5.44303 6.34005e-07 Force max component initial, final = 3.37772 5.37815e-07 Final line search alpha, max atom move = 1 5.37815e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44723 | 0.44723 | 0.44723 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 2.80 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.13 Other | | 0.03769 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859478 -379.84351 -379.84351 2056.3562 1910.7896 2001.2394 2257.0395 -379.84351 0 859500 -379.99714 -379.99714 -158.43161 -104.38042 -262.90399 -108.01042 -379.99714 0 859600 -380.01599 -380.01599 22.387666 -24.138634 -43.51971 134.82134 -380.01599 0 859700 -380.01676 -380.01676 -3.7098479 -8.8995736 4.0682606 -6.2982307 -380.01676 0 859800 -380.01677 -380.01677 -0.1694746 0.078183936 -0.53846911 -0.048138612 -380.01677 0 859900 -380.01677 -380.01677 -0.07134589 0.20239713 -0.41453147 -0.0019033269 -380.01677 0 860000 -380.01677 -380.01677 -0.032190132 -0.017681604 -0.068069559 -0.010819233 -380.01677 0 860027 -380.01677 -380.01677 0.0044651643 0.0011961478 0.0016830936 0.010516252 -380.01677 0 Loop time of 0.48879 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.843510194 -380.01676585 -380.01676585 Force two-norm initial, final = 4.93569 1.47284e-05 Force max component initial, final = 2.91117 1.35768e-05 Final line search alpha, max atom move = 1 1.35768e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44179 | 0.44179 | 0.44179 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097511 | 0.0097511 | 0.0097511 | 0.0 | 1.99 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.0365 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860027 -379.51795 -379.51795 1208.0935 878.90344 1324.7357 1420.6414 -379.51795 0 860100 -379.71386 -379.71386 -144.66688 -167.01393 -100.86271 -166.124 -379.71386 0 860200 -379.72683 -379.72683 -8.4979645 -86.331347 29.264724 31.572729 -379.72683 0 860300 -379.7276 -379.7276 9.5388565 2.3373505 4.4370492 21.84217 -379.7276 0 860400 -379.72764 -379.72764 0.54743458 0.39128013 0.78825899 0.46276463 -379.72764 0 860500 -379.72764 -379.72764 -0.00053601571 0.00013147648 0.0089924289 -0.010731953 -379.72764 0 860600 -379.72764 -379.72764 0.00028737465 0.001440416 0.00074437553 -0.0013226675 -379.72764 0 860700 -379.72764 -379.72764 0.00011456503 9.2224172e-05 0.0002633909 -1.1919981e-05 -379.72764 0 860800 -379.72764 -379.72764 7.3740105e-08 1.6500147e-07 1.6635761e-07 -1.1013876e-07 -379.72764 0 860830 -379.72764 -379.72764 1.6655537e-09 1.0061826e-08 1.3574971e-10 -5.2009141e-09 -379.72764 0 Loop time of 0.723357 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.517950012 -379.727638752 -379.727638752 Force two-norm initial, final = 3.30092 2.07178e-11 Force max component initial, final = 1.83891 1.29822e-11 Final line search alpha, max atom move = 1 1.29822e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65444 | 0.65444 | 0.65444 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014239 | 0.014239 | 0.014239 | 0.0 | 1.97 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.13 Other | | 0.05356 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860830 -379.49377 -379.49377 394.72635 -8.0119495 910.35018 281.84081 -379.49377 0 860900 -379.67456 -379.67456 -62.692871 -52.250531 -140.5789 4.7508154 -379.67456 0 861000 -379.68442 -379.68442 21.019792 33.1289 23.01321 6.9172655 -379.68442 0 861100 -379.68451 -379.68451 -2.1533649 -1.0006696 -0.66003998 -4.7993853 -379.68451 0 861200 -379.68451 -379.68451 -0.32615514 -0.10088133 -0.58260302 -0.29498108 -379.68451 0 861264 -379.68451 -379.68451 0.016331904 0.016080387 0.019724433 0.013190893 -379.68451 0 Loop time of 0.394414 on 1 procs for 434 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.493766002 -379.684511364 -379.684511364 Force two-norm initial, final = 2.18789 4.57264e-05 Force max component initial, final = 1.17626 2.54517e-05 Final line search alpha, max atom move = 1 2.54517e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35549 | 0.35549 | 0.35549 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078831 | 0.0078831 | 0.0078831 | 0.0 | 2.00 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.14 Other | | 0.03041 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861264 -379.70492 -379.70492 -537.1674 -840.51716 285.81092 -1056.796 -379.70492 0 861300 -379.84898 -379.84898 -27.140917 -29.613733 -5.9749514 -45.834067 -379.84898 0 861400 -379.85519 -379.85519 0.51974507 6.8879576 1.166009 -6.4947315 -379.85519 0 861500 -379.85525 -379.85525 -0.76048986 -1.153867 -0.92740479 -0.20019783 -379.85525 0 861600 -379.85525 -379.85525 0.14610874 0.16850442 0.068063392 0.2017584 -379.85525 0 861700 -379.85525 -379.85525 -1.6115481e-06 1.0338565e-06 -3.1419859e-06 -2.7265149e-06 -379.85525 0 861768 -379.85525 -379.85525 1.0786991e-08 9.4063604e-09 2.7279943e-09 2.0226619e-08 -379.85525 0 Loop time of 0.450916 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.704917114 -379.855251022 -379.855251022 Force two-norm initial, final = 2.44716 4.02924e-11 Force max component initial, final = 1.36281 2.6075e-11 Final line search alpha, max atom move = 1 2.6075e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40642 | 0.40642 | 0.40642 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090747 | 0.0090747 | 0.0090747 | 0.0 | 2.01 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.12 Other | | 0.0348 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861768 -379.99933 -379.99933 -1399.0081 -1995.4789 -149.76314 -2051.7822 -379.99933 0 861800 -380.15062 -380.15062 -481.71701 -722.66304 -574.74983 -147.73816 -380.15062 0 861900 -380.1568 -380.1568 12.111262 14.014634 12.191269 10.127882 -380.1568 0 862000 -380.15687 -380.15687 0.11144796 0.48807468 -0.13221133 -0.021519485 -380.15687 0 862100 -380.15688 -380.15688 -0.050053135 -0.049074941 -0.023521515 -0.07756295 -380.15688 0 862200 -380.15688 -380.15688 3.3688177e-06 -9.7640836e-05 3.5748294e-05 7.1998995e-05 -380.15688 0 862300 -380.15688 -380.15688 4.3641304e-07 3.3118282e-10 5.8702824e-07 7.2187969e-07 -380.15688 0 862400 -380.15688 -380.15688 -6.7351907e-09 -3.7786408e-09 -1.2276003e-08 -4.1509288e-09 -380.15688 0 862404 -380.15688 -380.15688 -1.0574662e-08 -1.3608154e-08 -1.3255448e-08 -4.8603833e-09 -380.15688 0 Loop time of 0.595636 on 1 procs for 636 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.999333 -380.156877541 -380.156877541 Force two-norm initial, final = 3.98748 2.57777e-11 Force max component initial, final = 2.63883 1.74348e-11 Final line search alpha, max atom move = 1 1.74348e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.531 | 0.531 | 0.531 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 2.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.12 Other | | 0.05172 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862404 -380.49294 -380.49294 -1953.4502 -2779.0299 -462.29132 -2619.0295 -380.49294 0 862500 -380.70118 -380.70118 -22.201034 109.83493 10.31191 -186.74994 -380.70118 0 862600 -380.70279 -380.70279 2.3051463 12.185343 -9.1889155 3.9190116 -380.70279 0 862700 -380.70281 -380.70281 0.13231204 0.36007096 0.61885471 -0.58198956 -380.70281 0 862800 -380.70281 -380.70281 0.0029136596 0.00018015777 0.0063286197 0.0022322012 -380.70281 0 862900 -380.70281 -380.70281 -5.4271054e-06 6.8659641e-05 -5.5795206e-05 -2.9145752e-05 -380.70281 0 863000 -380.70281 -380.70281 9.6782806e-09 -4.6246812e-09 5.2183631e-08 -1.8524108e-08 -380.70281 0 863021 -380.70281 -380.70281 1.77798e-07 2.8123678e-07 1.0728544e-07 1.4487179e-07 -380.70281 0 Loop time of 0.565272 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.492936336 -380.702806457 -380.702806457 Force two-norm initial, final = 5.13372 4.26281e-10 Force max component initial, final = 3.55783 3.58287e-10 Final line search alpha, max atom move = 1 3.58287e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51065 | 0.51065 | 0.51065 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011196 | 0.011196 | 0.011196 | 0.0 | 1.98 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.12 Other | | 0.04262 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863021 -381.13625 -381.13625 -1818.9916 -2110.414 -537.53579 -2809.0251 -381.13625 0 863100 -381.35523 -381.35523 -155.88651 -461.01771 -85.465066 78.823236 -381.35523 0 863200 -381.3612 -381.3612 3.4656042 2.3002178 7.2752667 0.82132795 -381.3612 0 863300 -381.36122 -381.36122 1.3589246 1.0641783 1.4485101 1.5640855 -381.36122 0 863400 -381.36123 -381.36123 0.089472855 0.098623623 -0.068877551 0.23867249 -381.36123 0 863500 -381.36123 -381.36123 0.00059829465 0.001609884 -0.00056350537 0.00074850527 -381.36123 0 863600 -381.36123 -381.36123 2.7388719e-07 -9.8057504e-07 2.8794503e-06 -1.0772137e-06 -381.36123 0 863698 -381.36123 -381.36123 -3.8783078e-09 -1.0888253e-08 8.7852441e-10 -1.6251949e-09 -381.36123 0 Loop time of 0.632563 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.136251582 -381.361226283 -381.361226283 Force two-norm initial, final = 4.70671 1.87875e-11 Force max component initial, final = 3.57533 1.37543e-11 Final line search alpha, max atom move = 1 1.37543e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56317 | 0.56317 | 0.56317 | 0.0 | 89.03 Neigh | 0.0095918 | 0.0095918 | 0.0095918 | 0.0 | 1.52 Comm | 0.012578 | 0.012578 | 0.012578 | 0.0 | 1.99 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.04637 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14900 Ave neighs/atom = 128.448 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863698 -381.85735 -381.85735 -1997.9651 -2221.2509 -791.96163 -2980.6828 -381.85735 0 863700 -381.86361 -381.86361 -195.92465 -142.85984 -764.35309 319.43897 -381.86361 0 863800 -382.0737 -382.0737 -331.37166 -31.407691 -355.59634 -607.11094 -382.0737 0 863900 -382.07872 -382.07872 -3.58543 -5.1808109 -4.5982757 -0.97720338 -382.07872 0 864000 -382.07874 -382.07874 0.10095942 0.11543878 0.090529235 0.096910252 -382.07874 0 864024 -382.07874 -382.07874 -0.0012739656 0.011048596 -0.0060820077 -0.0087884849 -382.07874 0 Loop time of 0.294227 on 1 procs for 326 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.857350851 -382.078738102 -382.078738102 Force two-norm initial, final = 4.91715 2.01643e-05 Force max component initial, final = 3.76779 1.38966e-05 Final line search alpha, max atom move = 1 1.38966e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26581 | 0.26581 | 0.26581 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058172 | 0.0058172 | 0.0058172 | 0.0 | 1.98 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.12 Other | | 0.02215 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 14948 ave 14948 max 14948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14948 Ave neighs/atom = 128.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864024 -382.46822 -382.46822 -1767.544 -1624.1742 -785.44036 -2893.0175 -382.46822 0 864100 -383.1821 -383.1821 -140.31198 -672.01798 -20.329074 271.41111 -383.1821 0 864200 -384.97863 -384.97863 -234.25259 -324.27554 -165.76453 -212.7177 -384.97863 0 864300 -385.02964 -385.02964 46.290679 28.813472 97.11839 12.940173 -385.02964 0 864400 -385.02995 -385.02995 1.8825096 12.640539 -8.321479 1.328469 -385.02995 0 864500 -385.02997 -385.02997 0.01665347 -0.43695534 -0.040845067 0.52776081 -385.02997 0 864600 -385.02997 -385.02997 -0.044307978 -0.087596842 0.041010648 -0.086337741 -385.02997 0 864700 -385.02997 -385.02997 -0.0012840672 0.0008571721 -0.0010822727 -0.0036271008 -385.02997 0 864800 -385.02997 -385.02997 -5.7816026e-08 -3.8588335e-08 -2.3972359e-08 -1.1088738e-07 -385.02997 0 864889 -385.02997 -385.02997 7.5932492e-09 1.2150025e-08 1.0273647e-08 3.5607518e-10 -385.02997 0 Loop time of 0.826586 on 1 procs for 865 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.4682195 -385.029967713 -385.029967713 Force two-norm initial, final = 4.34981 1.9615e-11 Force max component initial, final = 3.63884 1.48813e-11 Final line search alpha, max atom move = 1 1.48813e-11 Iterations, force evaluations = 865 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72998 | 0.72998 | 0.72998 | 0.0 | 88.31 Neigh | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.32 Comm | 0.016899 | 0.016899 | 0.016899 | 0.0 | 2.04 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.12 Other | | 0.05944 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15328 ave 15328 max 15328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15328 Ave neighs/atom = 132.138 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864889 -385.52621 -385.52621 -1805.5273 -3067.414 -697.20266 -1651.9654 -385.52621 0 864900 -385.61007 -385.61007 -441.08229 -816.52896 -307.67832 -199.0396 -385.61007 0 865000 -385.62919 -385.62919 -51.519937 -71.407795 -47.128108 -36.023909 -385.62919 0 865100 -385.62932 -385.62932 1.2858275 0.403313 2.5511503 0.90301922 -385.62932 0 865200 -385.62932 -385.62932 0.39273823 0.69255169 0.25473219 0.23093081 -385.62932 0 865300 -385.62932 -385.62932 0.0060110396 0.005944047 0.0067393208 0.0053497512 -385.62932 0 865400 -385.62932 -385.62932 1.7065248e-06 1.8099851e-06 1.7401125e-06 1.5694768e-06 -385.62932 0 865495 -385.62932 -385.62932 -7.8374861e-10 1.3994753e-09 3.7562488e-09 -7.50697e-09 -385.62932 0 Loop time of 0.567303 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.52620891 -385.629318066 -385.629318066 Force two-norm initial, final = 4.44585 1.07186e-11 Force max component initial, final = 3.7644 9.20488e-12 Final line search alpha, max atom move = 1 9.20488e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51423 | 0.51423 | 0.51423 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0114 | 0.0114 | 0.0114 | 0.0 | 2.01 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.12 Other | | 0.04087 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15264 ave 15264 max 15264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15264 Ave neighs/atom = 131.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865495 -385.90651 -385.90651 -1820.5036 -2665.2242 -1012.548 -1783.7385 -385.90651 0 865500 -385.95632 -385.95632 195.474 1376.6551 857.71114 -1647.9442 -385.95632 0 865600 -385.98191 -385.98191 -14.796298 -45.687545 -0.031701982 1.3303513 -385.98191 0 865700 -385.98193 -385.98193 -0.037822446 -0.071182904 -0.004331378 -0.037953056 -385.98193 0 865800 -385.98193 -385.98193 2.9998403e-07 1.2149085e-05 -2.1959517e-05 1.0710385e-05 -385.98193 0 865874 -385.98193 -385.98193 -3.3781734e-08 -3.1745042e-08 -4.0111591e-08 -2.9488569e-08 -385.98193 0 Loop time of 0.361486 on 1 procs for 379 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.906513593 -385.981926832 -385.981926832 Force two-norm initial, final = 4.19267 7.91605e-11 Force max component initial, final = 3.25865 4.8826e-11 Final line search alpha, max atom move = 1 4.8826e-11 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32845 | 0.32845 | 0.32845 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068686 | 0.0068686 | 0.0068686 | 0.0 | 1.90 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.12 Other | | 0.02568 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15276 Ave neighs/atom = 131.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865874 -386.19764 -386.19764 -1789.0184 -2549.7605 -1153.8535 -1663.4411 -386.19764 0 865900 -386.29025 -386.29025 -946.03064 -1225.126 -1521.1608 -91.80518 -386.29025 0 866000 -386.30643 -386.30643 -4.322319 -3.7603258 -2.170971 -7.0356603 -386.30643 0 866100 -386.30652 -386.30652 -0.65342023 -2.2524801 1.4656353 -1.1734159 -386.30652 0 866200 -386.30652 -386.30652 -0.0031212087 0.10760335 -0.14364545 0.026678471 -386.30652 0 866300 -386.30652 -386.30652 8.1833543e-05 -2.0865967e-05 0.00040805539 -0.0001416888 -386.30652 0 866400 -386.30652 -386.30652 -2.5152634e-08 3.3046508e-07 -1.0500066e-07 -3.0092232e-07 -386.30652 0 866433 -386.30652 -386.30652 1.9843686e-11 3.5180642e-08 1.0710197e-08 -4.5831308e-08 -386.30652 0 Loop time of 0.50636 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.197637097 -386.306524432 -386.306524432 Force two-norm initial, final = 4.0792 7.17397e-11 Force max component initial, final = 3.10661 5.58509e-11 Final line search alpha, max atom move = 1 5.58509e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4599 | 0.4599 | 0.4599 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096409 | 0.0096409 | 0.0096409 | 0.0 | 1.90 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.13 Other | | 0.03604 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15324 ave 15324 max 15324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15324 Ave neighs/atom = 132.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866433 -386.54512 -386.54512 -1778.47 -1702.7115 -1452.997 -2179.7015 -386.54512 0 866500 -386.72266 -386.72266 -110.89839 -288.25857 7.2536644 -51.690262 -386.72266 0 866600 -386.72625 -386.72625 -1.8225782 4.0848113 -6.6421955 -2.9103504 -386.72625 0 866700 -386.72626 -386.72626 -1.0904395 -2.2614117 -0.69124721 -0.31865944 -386.72626 0 866800 -386.72626 -386.72626 -0.35745494 -0.38674826 -0.5575135 -0.12810307 -386.72626 0 866871 -386.72626 -386.72626 0.025928349 0.014745289 0.031427482 0.031612275 -386.72626 0 Loop time of 0.412371 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.545123452 -386.726255674 -386.726255674 Force two-norm initial, final = 3.94286 5.69272e-05 Force max component initial, final = 2.64456 3.83849e-05 Final line search alpha, max atom move = 1 3.83849e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37366 | 0.37366 | 0.37366 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082402 | 0.0082402 | 0.0082402 | 0.0 | 2.00 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.11 Other | | 0.02992 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15408 ave 15408 max 15408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15408 Ave neighs/atom = 132.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866871 -387.10095 -387.10095 -3137.8803 -2715.7533 -2655.1709 -4042.7168 -387.10095 0 866900 -387.44764 -387.44764 -340.23503 -1222.5884 -313.72663 515.60998 -387.44764 0 867000 -387.46924 -387.46924 -6.0389527 3.4730467 -21.074178 -0.51572692 -387.46924 0 867100 -387.46935 -387.46935 0.0013128228 0.096762626 -0.070011866 -0.022812291 -387.46935 0 867200 -387.46935 -387.46935 0.007585315 -0.0062524431 0.014122703 0.014885686 -387.46935 0 867299 -387.46935 -387.46935 9.7485132e-09 -5.0308345e-08 1.5909395e-09 7.7962946e-08 -387.46935 0 Loop time of 0.416792 on 1 procs for 428 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.100952549 -387.469345347 -387.469345347 Force two-norm initial, final = 6.83373 9.97902e-10 Force max component initial, final = 4.87845 2.2901e-10 Final line search alpha, max atom move = 1 2.2901e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36848 | 0.36848 | 0.36848 | 0.0 | 88.41 Neigh | 0.010695 | 0.010695 | 0.010695 | 0.0 | 2.57 Comm | 0.0080965 | 0.0080965 | 0.0080965 | 0.0 | 1.94 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.11 Other | | 0.02898 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867299 -388.02363 -388.02363 -2322.9133 -675.66628 -2413.5908 -3879.4827 -388.02363 0 867300 -388.03055 -388.03055 667.08696 1950.5622 428.88691 -378.18819 -388.03055 0 867400 -388.57016 -388.57016 47.112557 280.78486 -112.63603 -26.811153 -388.57016 0 867500 -388.5713 -388.5713 3.383068 1.2133342 5.3576108 3.5782589 -388.5713 0 867592 -388.5713 -388.5713 0.00051040387 0.00042480161 0.0004747007 0.00063170929 -388.5713 0 Loop time of 0.297079 on 1 procs for 293 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.023631182 -388.571302672 -388.571302672 Force two-norm initial, final = 5.72265 1.33441e-06 Force max component initial, final = 4.64768 7.58539e-07 Final line search alpha, max atom move = 1 7.58539e-07 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25469 | 0.25469 | 0.25469 | 0.0 | 85.73 Neigh | 0.016267 | 0.016267 | 0.016267 | 0.0 | 5.48 Comm | 0.0060294 | 0.0060294 | 0.0060294 | 0.0 | 2.03 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.11 Other | | 0.01971 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2130 ave 2130 max 2130 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867592 -388.86767 -388.86767 -453.98228 321.36337 -893.50287 -789.80735 -388.86767 0 867600 -388.98948 -388.98948 479.37117 928.2635 270.66027 239.18975 -388.98948 0 867700 -388.99827 -388.99827 -0.50870307 -3.6980686 -8.346845 10.518804 -388.99827 0 867800 -388.99827 -388.99827 0.15337588 -0.23685232 0.12790304 0.56907693 -388.99827 0 867900 -388.99827 -388.99827 -0.0011077925 -0.25624384 -0.032770852 0.28569131 -388.99827 0 868000 -388.99827 -388.99827 0.0020067209 0.0020345255 0.0038776317 0.00010800564 -388.99827 0 868100 -388.99827 -388.99827 -3.5874063e-05 -4.6755431e-05 -2.7669431e-05 -3.3197327e-05 -388.99827 0 868200 -388.99827 -388.99827 3.1967182e-07 2.5199552e-07 2.7839966e-07 4.286203e-07 -388.99827 0 868210 -388.99827 -388.99827 -9.3053837e-07 -1.0786652e-06 -8.9886501e-07 -8.1408485e-07 -388.99827 0 Loop time of 0.577582 on 1 procs for 618 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.867672949 -388.998272822 -388.998272822 Force two-norm initial, final = 1.86863 2.1274e-09 Force max component initial, final = 1.06344 1.28176e-09 Final line search alpha, max atom move = 1 1.28176e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52465 | 0.52465 | 0.52465 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 1.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.13 Other | | 0.04127 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868210 -388.03463 -388.03463 2102.9082 1860.6166 2501.4648 1946.6432 -388.03463 0 868300 -388.19057 -388.19057 21.726526 14.673929 11.783158 38.72249 -388.19057 0 868400 -388.19058 -388.19058 -0.28453199 -0.87215949 -0.64678653 0.66535006 -388.19058 0 868500 -388.19058 -388.19058 0.21011378 0.12411845 0.007879566 0.49834334 -388.19058 0 868600 -388.19058 -388.19058 0.00025688951 0.00071164085 0.00044161059 -0.00038258291 -388.19058 0 868700 -388.19058 -388.19058 -4.3809469e-09 -7.786812e-08 1.2379016e-07 -5.9064881e-08 -388.19058 0 868727 -388.19058 -388.19058 -4.7468028e-10 1.8404982e-09 9.9255214e-10 -4.2570912e-09 -388.19058 0 Loop time of 0.502708 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.034627659 -388.190584598 -388.190584598 Force two-norm initial, final = 4.54759 7.78713e-12 Force max component initial, final = 2.97434 5.06333e-12 Final line search alpha, max atom move = 1 5.06333e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44946 | 0.44946 | 0.44946 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090823 | 0.0090823 | 0.0090823 | 0.0 | 1.81 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.11 Other | | 0.0435 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2127 ave 2127 max 2127 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868727 -386.15945 -386.15945 6034.5956 6247.4195 5916.6758 5939.6915 -386.15945 0 868800 -386.6391 -386.6391 -15.217767 -52.992671 -157.09081 164.43018 -386.6391 0 868900 -386.63971 -386.63971 -2.2529122 -6.1544578 0.053355735 -0.65763449 -386.63971 0 869000 -386.63972 -386.63972 0.0059430801 0.0056238056 0.0057982175 0.0064072173 -386.63972 0 869100 -386.63972 -386.63972 3.5252681e-06 4.3987959e-06 2.3545312e-06 3.8224772e-06 -386.63972 0 869103 -386.63972 -386.63972 1.6039991e-07 -2.6261332e-07 1.060923e-07 6.3772075e-07 -386.63972 0 Loop time of 0.363065 on 1 procs for 376 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.159450113 -386.639717419 -386.639717419 Force two-norm initial, final = 12.6552 1.95632e-09 Force max component initial, final = 7.44357 7.60215e-10 Final line search alpha, max atom move = 1 7.60215e-10 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32956 | 0.32956 | 0.32956 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067353 | 0.0067353 | 0.0067353 | 0.0 | 1.86 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.12 Other | | 0.02628 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 135.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869103 -384.37678 -384.37678 7393.9284 6548.8419 6814.5312 8818.412 -384.37678 0 869200 -385.2194 -385.2194 212.37024 215.69846 240.57232 180.83993 -385.2194 0 869300 -385.22199 -385.22199 -2.1583667 -5.8832327 -3.2262638 2.6343965 -385.22199 0 869400 -385.22203 -385.22203 0.12957475 1.2676234 0.11019895 -0.98909811 -385.22203 0 869500 -385.22203 -385.22203 -0.16098652 -0.37343641 -0.086616439 -0.022906719 -385.22203 0 869600 -385.22203 -385.22203 -0.047765648 0.011940077 -0.040810048 -0.11442697 -385.22203 0 869700 -385.22203 -385.22203 -0.011064533 -0.052857478 -0.0017163572 0.021380238 -385.22203 0 869800 -385.22203 -385.22203 -0.0081928875 0.00054236802 -0.010555657 -0.014565374 -385.22203 0 869832 -385.22203 -385.22203 5.4344194e-05 -0.00027954208 -0.0022838469 0.0027264216 -385.22203 0 Loop time of 0.683126 on 1 procs for 729 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.376779261 -385.222028631 -385.222028631 Force two-norm initial, final = 15.7671 4.43224e-06 Force max component initial, final = 10.5781 3.25774e-06 Final line search alpha, max atom move = 1 3.25774e-06 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61757 | 0.61757 | 0.61757 | 0.0 | 90.40 Neigh | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.28 Comm | 0.014165 | 0.014165 | 0.014165 | 0.0 | 2.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.11 Other | | 0.04862 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15452 ave 15452 max 15452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15452 Ave neighs/atom = 133.207 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869832 -383.70566 -383.70566 5622.3915 4297.3194 4425.6509 8144.2042 -383.70566 0 869900 -384.1851 -384.1851 -126.84364 -173.04581 -236.31628 28.831165 -384.1851 0 870000 -384.19532 -384.19532 36.313891 27.150629 46.420319 35.370726 -384.19532 0 870100 -384.19645 -384.19645 2.1804412 1.6449129 1.3802799 3.5161307 -384.19645 0 870200 -384.19645 -384.19645 0.053470993 0.046414685 0.066794219 0.047204075 -384.19645 0 870300 -384.19645 -384.19645 -3.760169e-05 -9.5249434e-07 2.5452963e-05 -0.00013730554 -384.19645 0 870339 -384.19645 -384.19645 -2.2704561e-06 -1.0526258e-06 -5.177265e-06 -5.8147763e-07 -384.19645 0 Loop time of 0.486745 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.705664179 -384.19645161 -384.19645161 Force two-norm initial, final = 12.619 6.52922e-09 Force max component initial, final = 9.87864 6.35045e-09 Final line search alpha, max atom move = 1 6.35045e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42083 | 0.42083 | 0.42083 | 0.0 | 86.46 Neigh | 0.018653 | 0.018653 | 0.018653 | 0.0 | 3.83 Comm | 0.0098555 | 0.0098555 | 0.0098555 | 0.0 | 2.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.11 Other | | 0.03676 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870339 -383.13352 -383.13352 4315.0252 3737.0818 2861.9087 6346.0851 -383.13352 0 870400 -383.39123 -383.39123 -1167.8119 -1260.4867 -758.2527 -1484.6964 -383.39123 0 870500 -383.68742 -383.68742 -68.999509 -93.489662 -73.54085 -39.968016 -383.68742 0 870600 -383.69051 -383.69051 16.881781 40.435055 7.1299845 3.0803026 -383.69051 0 870700 -383.69059 -383.69059 0.65114948 -2.13551 3.9709561 0.11800234 -383.69059 0 870800 -383.69059 -383.69059 -0.10960209 -0.17226599 -0.14736886 -0.0091714175 -383.69059 0 870900 -383.69059 -383.69059 -0.0012214717 -0.0007056323 -0.0017548102 -0.0012039725 -383.69059 0 871000 -383.69059 -383.69059 -6.9077163e-05 -5.2663292e-05 -8.0924412e-05 -7.3643783e-05 -383.69059 0 871100 -383.69059 -383.69059 2.3277535e-08 2.981766e-08 4.4647396e-08 -4.63245e-09 -383.69059 0 871138 -383.69059 -383.69059 -5.7988493e-09 -4.1086366e-08 -1.1771571e-08 3.5461389e-08 -383.69059 0 Loop time of 0.736326 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.133517649 -383.690585538 -383.690585538 Force two-norm initial, final = 9.85759 7.04691e-11 Force max component initial, final = 7.76755 5.09028e-11 Final line search alpha, max atom move = 1 5.09028e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66465 | 0.66465 | 0.66465 | 0.0 | 90.27 Neigh | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.07 Comm | 0.014115 | 0.014115 | 0.014115 | 0.0 | 1.92 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.12 Other | | 0.056 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871138 -383.13108 -383.13108 2814.4718 1836.3 1714.7068 4892.4085 -383.13108 0 871200 -383.29428 -383.29428 -22.601757 -16.896991 42.337549 -93.24583 -383.29428 0 871300 -383.29829 -383.29829 -12.236818 -17.115321 0.65040416 -20.245537 -383.29829 0 871400 -383.29852 -383.29852 2.5633626 3.106102 2.8368019 1.747184 -383.29852 0 871500 -383.29853 -383.29853 -1.2775158e-06 -0.0093288145 0.0018314189 0.0074935631 -383.29853 0 871600 -383.29853 -383.29853 3.4832762e-07 4.6378034e-07 2.6663955e-07 3.1456296e-07 -383.29853 0 871700 -383.29853 -383.29853 2.8274941e-09 3.0712845e-09 1.9045165e-09 3.5066814e-09 -383.29853 0 871701 -383.29853 -383.29853 -9.3621096e-10 -2.9943555e-10 -1.3143044e-09 -1.194893e-09 -383.29853 0 Loop time of 0.528246 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.131084922 -383.298529131 -383.298529131 Force two-norm initial, final = 6.93099 2.8681e-12 Force max component initial, final = 6.06852 1.64065e-12 Final line search alpha, max atom move = 1 1.64065e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47634 | 0.47634 | 0.47634 | 0.0 | 90.17 Neigh | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.29 Comm | 0.010854 | 0.010854 | 0.010854 | 0.0 | 2.05 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.11 Other | | 0.03881 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871701 -382.68069 -382.68069 2796.3592 2900.1911 1128.5554 4360.3311 -382.68069 0 871800 -382.85372 -382.85372 -37.65833 -37.943161 8.7060531 -83.737882 -382.85372 0 871900 -382.85822 -382.85822 0.073928955 19.018142 -23.103404 4.3070482 -382.85822 0 872000 -382.85829 -382.85829 0.16731051 0.61245279 0.21694363 -0.32746489 -382.85829 0 872100 -382.85829 -382.85829 0.018218386 -0.059244007 0.0025811919 0.11131797 -382.85829 0 872200 -382.85829 -382.85829 1.6057975e-05 3.9868743e-05 2.5438658e-05 -1.7133475e-05 -382.85829 0 872219 -382.85829 -382.85829 0.00011672331 0.00016621973 0.00011261291 7.1337274e-05 -382.85829 0 Loop time of 0.487126 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.6806927 -382.858289011 -382.858289011 Force two-norm initial, final = 6.74266 2.74676e-07 Force max component initial, final = 5.43692 2.08442e-07 Final line search alpha, max atom move = 1 2.08442e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43258 | 0.43258 | 0.43258 | 0.0 | 88.80 Neigh | 0.0088084 | 0.0088084 | 0.0088084 | 0.0 | 1.81 Comm | 0.0098686 | 0.0098686 | 0.0098686 | 0.0 | 2.03 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.12 Other | | 0.03516 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14968 ave 14968 max 14968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14968 Ave neighs/atom = 129.034 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872219 -382.03689 -382.03689 2534.8574 3627.7585 555.17039 3421.6434 -382.03689 0 872300 -382.23701 -382.23701 -52.435162 -37.134235 18.993093 -139.16434 -382.23701 0 872400 -382.23853 -382.23853 -0.030657566 27.219437 -19.998679 -7.3127304 -382.23853 0 872500 -382.23868 -382.23868 1.0743923 -3.8525307 11.220965 -4.1452573 -382.23868 0 872600 -382.23868 -382.23868 0.17373917 0.15193061 0.19514768 0.17413921 -382.23868 0 872700 -382.23868 -382.23868 0.00032452687 0.00049450344 0.00032143666 0.00015764051 -382.23868 0 872717 -382.23868 -382.23868 -0.00023063396 -0.00064886137 -0.00037221808 0.00032917756 -382.23868 0 Loop time of 0.466782 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.036887613 -382.238682572 -382.238682572 Force two-norm initial, final = 6.40732 1.06901e-06 Force max component initial, final = 4.55185 8.18608e-07 Final line search alpha, max atom move = 1 8.18608e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41055 | 0.41055 | 0.41055 | 0.0 | 87.95 Neigh | 0.0092175 | 0.0092175 | 0.0092175 | 0.0 | 1.97 Comm | 0.0094664 | 0.0094664 | 0.0094664 | 0.0 | 2.03 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.11 Other | | 0.03694 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872717 -381.232 -381.232 2608.7508 3854.4219 344.35113 3627.4793 -381.232 0 872800 -381.48695 -381.48695 325.94935 237.99839 260.66037 479.18929 -381.48695 0 872900 -381.49431 -381.49431 -57.046028 -156.4465 -46.152545 31.460958 -381.49431 0 873000 -381.49449 -381.49449 2.4821997 4.9944085 0.11351317 2.3386774 -381.49449 0 873100 -381.49449 -381.49449 -0.005952342 0.0078224277 -0.018775426 -0.0069040275 -381.49449 0 873200 -381.49449 -381.49449 1.3409946e-06 2.2621494e-05 -1.1850521e-05 -6.7479892e-06 -381.49449 0 873222 -381.49449 -381.49449 1.1887539e-06 1.9304782e-06 2.5194261e-06 -8.8364263e-07 -381.49449 0 Loop time of 0.473137 on 1 procs for 505 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.23199535 -381.494489817 -381.494489817 Force two-norm initial, final = 6.93524 1.64937e-08 Force max component initial, final = 4.86399 4.41121e-09 Final line search alpha, max atom move = 1 4.41121e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42388 | 0.42388 | 0.42388 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013373 | 0.013373 | 0.013373 | 0.0 | 2.83 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.12 Other | | 0.03524 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873222 -380.42303 -380.42303 2596.0448 3246.0514 357.1902 4184.8929 -380.42303 0 873300 -380.71485 -380.71485 8.7126604 -16.260594 55.663057 -13.264482 -380.71485 0 873400 -380.72018 -380.72018 4.6322989 6.1273092 2.6647927 5.1047949 -380.72018 0 873500 -380.72036 -380.72036 0.39524597 0.88499676 -0.36344625 0.6641874 -380.72036 0 873600 -380.72036 -380.72036 0.29186498 0.34345376 0.33069912 0.20144206 -380.72036 0 873700 -380.72036 -380.72036 -2.8578006e-05 -0.00024927786 -0.00022072634 0.00038427018 -380.72036 0 873800 -380.72036 -380.72036 -1.5345351e-06 -2.2582139e-06 -1.4967777e-06 -8.4861356e-07 -380.72036 0 873900 -380.72036 -380.72036 7.6512078e-09 -1.1400529e-08 1.0693562e-08 2.3660591e-08 -380.72036 0 873909 -380.72036 -380.72036 -1.4560004e-09 -4.6370728e-09 -3.9679476e-09 4.2370191e-09 -380.72036 0 Loop time of 0.631214 on 1 procs for 687 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423028192 -380.720357504 -380.720357504 Force two-norm initial, final = 7.12449 1.01272e-11 Force max component initial, final = 5.30919 5.91579e-12 Final line search alpha, max atom move = 1 5.91579e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57032 | 0.57032 | 0.57032 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 1.98 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.12 Other | | 0.04748 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873909 -379.85118 -379.85118 2628.3196 3110.8193 379.48987 4394.6496 -379.85118 0 874000 -380.13971 -380.13971 -165.12206 -18.926274 -299.04751 -177.3924 -380.13971 0 874100 -380.14201 -380.14201 1.3099198 1.9071096 1.2096298 0.81302008 -380.14201 0 874200 -380.14201 -380.14201 0.90398472 0.35867155 0.69445484 1.6588278 -380.14201 0 874300 -380.14201 -380.14201 -4.3296138e-05 -5.5444056e-05 6.9028672e-05 -0.00014347303 -380.14201 0 874400 -380.14201 -380.14201 -3.7961662e-08 -4.4135874e-08 -4.235723e-08 -2.7391881e-08 -380.14201 0 874500 -380.14201 -380.14201 -6.3583572e-09 1.2295601e-08 -1.337715e-08 -1.7993523e-08 -380.14201 0 874514 -380.14201 -380.14201 -3.5501517e-09 -6.1274851e-10 -6.3820496e-09 -3.6556569e-09 -380.14201 0 Loop time of 0.54366 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.851176711 -380.142009322 -380.142009322 Force two-norm initial, final = 7.32529 1.29171e-11 Force max component initial, final = 5.60771 8.19491e-12 Final line search alpha, max atom move = 1 8.19491e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48921 | 0.48921 | 0.48921 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012443 | 0.012443 | 0.012443 | 0.0 | 2.29 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.13 Other | | 0.04121 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874514 -379.60661 -379.60661 1282.3708 996.30364 -76.715947 2927.5246 -379.60661 0 874600 -379.78798 -379.78798 -134.50202 -310.56698 9.9612745 -102.90035 -379.78798 0 874700 -379.79252 -379.79252 -30.016624 -28.601962 -30.545467 -30.902443 -379.79252 0 874800 -379.79256 -379.79256 -0.16421061 0.091208074 0.20252917 -0.78636908 -379.79256 0 874851 -379.79256 -379.79256 -0.018332987 -0.048413774 0.00068716952 -0.0072723555 -379.79256 0 Loop time of 0.293752 on 1 procs for 337 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.606614277 -379.792559732 -379.792559732 Force two-norm initial, final = 4.51092 7.31205e-05 Force max component initial, final = 3.75969 6.24e-05 Final line search alpha, max atom move = 1 6.24e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26587 | 0.26587 | 0.26587 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058546 | 0.0058546 | 0.0058546 | 0.0 | 1.99 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.12 Other | | 0.02161 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874851 -379.45683 -379.45683 490.45492 -25.315671 -363.49441 1860.1748 -379.45683 0 874900 -379.62804 -379.62804 -47.037965 -41.649524 -40.427269 -59.037102 -379.62804 0 875000 -379.6483 -379.6483 -13.472002 -20.456134 -22.142738 2.1828659 -379.6483 0 875100 -379.6487 -379.6487 1.3282501 -2.0956133 5.4284265 0.65193703 -379.6487 0 875200 -379.6487 -379.6487 0.85485654 0.50604649 1.3387898 0.71973334 -379.6487 0 875300 -379.6487 -379.6487 -0.0013027435 -0.0055233786 -0.0023085831 0.0039237313 -379.6487 0 875400 -379.6487 -379.6487 1.9993824e-05 3.5852796e-05 6.3187718e-05 -3.9059042e-05 -379.6487 0 875470 -379.6487 -379.6487 -1.7559014e-07 -1.4939445e-06 -2.9388123e-06 3.9059864e-06 -379.6487 0 Loop time of 0.559054 on 1 procs for 619 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.456828025 -379.648704529 -379.648704529 Force two-norm initial, final = 3.16338 7.60609e-09 Force max component initial, final = 2.39672 5.02974e-09 Final line search alpha, max atom move = 1 5.02974e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50529 | 0.50529 | 0.50529 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010949 | 0.010949 | 0.010949 | 0.0 | 1.96 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.12 Other | | 0.04201 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875470 -379.56076 -379.56076 -469.51627 -799.67904 -758.78973 149.91996 -379.56076 0 875500 -379.71613 -379.71613 134.29189 324.03708 -261.05117 339.88976 -379.71613 0 875600 -379.72507 -379.72507 48.285612 9.9783885 -49.754674 184.63312 -379.72507 0 875700 -379.72571 -379.72571 -2.9413203 14.780512 -31.493907 7.8894341 -379.72571 0 875800 -379.7259 -379.7259 1.4417507 -0.63231113 2.8435644 2.1139989 -379.7259 0 875900 -379.7259 -379.7259 0.0072869847 0.0034425772 0.0022753955 0.016142982 -379.7259 0 875925 -379.7259 -379.7259 -0.00051311743 -0.0014545877 -0.0026284012 0.0025436366 -379.7259 0 Loop time of 0.413708 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.560761363 -379.725896707 -379.725896707 Force two-norm initial, final = 2.26433 5.17463e-06 Force max component initial, final = 1.03289 3.39622e-06 Final line search alpha, max atom move = 1 3.39622e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37396 | 0.37396 | 0.37396 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087721 | 0.0087721 | 0.0087721 | 0.0 | 2.12 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.12 Other | | 0.03037 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875925 -379.80821 -379.80821 -1194.815 -1780.7424 -1055.587 -748.11562 -379.80821 0 876000 -379.96918 -379.96918 -0.46991864 -4.9565088 0.67564184 2.871111 -379.96918 0 876100 -379.96941 -379.96941 2.5351625 1.0465151 3.8581937 2.7007785 -379.96941 0 876200 -379.96942 -379.96942 -1.9257367 -1.6151721 -1.7372346 -2.4248033 -379.96942 0 876300 -379.96942 -379.96942 0.021024063 0.020774175 0.029951625 0.012346388 -379.96942 0 876400 -379.96942 -379.96942 0.00010840141 -0.00010060191 0.00035065011 7.5156035e-05 -379.96942 0 876500 -379.96942 -379.96942 -1.0406409e-07 1.6427746e-07 3.2380514e-07 -8.0027486e-07 -379.96942 0 876600 -379.96942 -379.96942 -6.7304221e-08 -1.2193284e-07 -2.8820887e-08 -5.1158938e-08 -379.96942 0 876700 -379.96942 -379.96942 4.6609575e-10 9.2183716e-10 -2.8559451e-10 7.6204459e-10 -379.96942 0 Loop time of 0.690492 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808205889 -379.969417098 -379.969417098 Force two-norm initial, final = 3.23369 2.3052e-12 Force max component initial, final = 2.30139 1.18992e-12 Final line search alpha, max atom move = 1 1.18992e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62482 | 0.62482 | 0.62482 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01352 | 0.01352 | 0.01352 | 0.0 | 1.96 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.12 Other | | 0.0512 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876700 -380.1817 -380.1817 -1515.4411 -1770.7935 -1403.7928 -1371.7371 -380.1817 0 876800 -380.35068 -380.35068 -55.001659 -42.134261 -45.075964 -77.794752 -380.35068 0 876900 -380.3515 -380.3515 -3.0943373 16.463412 -10.125992 -15.620432 -380.3515 0 877000 -380.35152 -380.35152 0.14616825 -0.047569417 0.0030489057 0.48302525 -380.35152 0 877100 -380.35152 -380.35152 -0.00027433991 0.00077674884 0.0095076651 -0.011107434 -380.35152 0 877200 -380.35152 -380.35152 -2.8188621e-06 5.2196329e-06 2.1111627e-06 -1.5787382e-05 -380.35152 0 877245 -380.35152 -380.35152 3.1910203e-08 -1.6609781e-07 4.829864e-07 -2.2115799e-07 -380.35152 0 Loop time of 0.493874 on 1 procs for 545 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.181701671 -380.351516078 -380.351516078 Force two-norm initial, final = 3.63944 7.25484e-10 Force max component initial, final = 2.28318 6.20024e-10 Final line search alpha, max atom move = 1 6.20024e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44619 | 0.44619 | 0.44619 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098166 | 0.0098166 | 0.0098166 | 0.0 | 1.99 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.13 Other | | 0.03712 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877245 -380.63192 -380.63192 -1696.174 -2138.1024 -1633.8164 -1316.6031 -380.63192 0 877300 -380.81588 -380.81588 -136.57987 -317.35919 -156.46502 64.084605 -380.81588 0 877400 -380.83092 -380.83092 -11.806123 -2.6321997 -13.571223 -19.214945 -380.83092 0 877500 -380.83094 -380.83094 -1.1859613 -0.63813245 -1.5433105 -1.376441 -380.83094 0 877600 -380.83094 -380.83094 -0.015344613 -0.21451682 0.21120777 -0.04272479 -380.83094 0 877700 -380.83094 -380.83094 -0.063361109 0.014755052 -0.12697436 -0.077864019 -380.83094 0 877744 -380.83094 -380.83094 -0.071449683 0.0081058591 -0.13159379 -0.090861123 -380.83094 0 Loop time of 0.459304 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631921762 -380.830942486 -380.830942486 Force two-norm initial, final = 4.01838 0.000212738 Force max component initial, final = 2.74472 0.000168099 Final line search alpha, max atom move = 1 0.000168099 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41623 | 0.41623 | 0.41623 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088456 | 0.0088456 | 0.0088456 | 0.0 | 1.93 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.13 Other | | 0.03354 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877744 -381.12169 -381.12169 -2074.5952 -2681.2915 -1770.4449 -1772.0494 -381.12169 0 877800 -381.37596 -381.37596 -626.10192 -103.6635 -1118.127 -656.5153 -381.37596 0 877900 -381.41158 -381.41158 -5.809717 -1.1191439 -0.58951911 -15.720488 -381.41158 0 878000 -381.41161 -381.41161 -3.392252 -4.2241686 -3.4807789 -2.4718086 -381.41161 0 878100 -381.41315 -381.41315 -2.3486629 -5.3282219 0.91358315 -2.6313498 -381.41315 0 878200 -381.41328 -381.41328 2.2123487 1.928686 1.4415496 3.2668104 -381.41328 0 878300 -381.41337 -381.41337 0.5700341 2.9593708 -2.7467473 1.4974788 -381.41337 0 878400 -381.41345 -381.41345 1.0473312 2.1824551 3.6036675 -2.6441291 -381.41345 0 878500 -384.37022 -384.37022 43.026883 -47.19229 196.06754 -19.794601 -384.37022 0 878600 -384.41166 -384.41166 -8.2356502 -16.40696 -1.1610112 -7.1389791 -384.41166 0 878700 -384.41168 -384.41168 -1.2349314 -3.2640989 -0.46139273 0.020697442 -384.41168 0 878800 -384.41168 -384.41168 -1.0972801 -0.97499997 -0.53249103 -1.7843494 -384.41168 0 878900 -384.41168 -384.41168 -0.00014270559 -3.6521109e-05 -0.00038852767 -3.0679873e-06 -384.41168 0 878907 -384.41168 -384.41168 -1.0577981e-05 -1.8052979e-05 1.8266772e-05 -3.1947735e-05 -384.41168 0 Loop time of 1.12382 on 1 procs for 1163 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.121688247 -384.411682818 -384.411682818 Force two-norm initial, final = 4.76625 1.0035e-07 Force max component initial, final = 3.42396 4.08498e-08 Final line search alpha, max atom move = 1 4.08498e-08 Iterations, force evaluations = 1163 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97173 | 0.97173 | 0.97173 | 0.0 | 86.47 Neigh | 0.047872 | 0.047872 | 0.047872 | 0.0 | 4.26 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 2.09 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.12 Other | | 0.07921 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15164 ave 15164 max 15164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15164 Ave neighs/atom = 130.724 Neighbor list builds = 120 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878907 -384.61218 -384.61218 -1701.8281 -2297.4152 -1649.1202 -1158.949 -384.61218 0 879000 -384.70912 -384.70912 -269.48418 -470.21804 -189.87523 -148.35927 -384.70912 0 879100 -384.70984 -384.70984 -0.0028571512 -0.074487407 0.12156524 -0.055649288 -384.70984 0 879200 -384.70984 -384.70984 -0.00091594432 -0.018416564 0.0228439 -0.0071751693 -384.70984 0 879300 -384.70984 -384.70984 1.8784221e-06 1.1309697e-05 -0.00015560748 0.00014993305 -384.70984 0 879400 -384.70984 -384.70984 1.3460366e-10 1.7064542e-08 -1.5343127e-08 -1.3176038e-09 -384.70984 0 879465 -384.70984 -384.70984 -1.8051614e-09 1.0233779e-09 -3.0520857e-09 -3.3867764e-09 -384.70984 0 Loop time of 0.508996 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.612179166 -384.709842409 -384.709842409 Force two-norm initial, final = 3.88084 6.08987e-12 Force max component initial, final = 2.84563 4.18615e-12 Final line search alpha, max atom move = 1 4.18615e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45875 | 0.45875 | 0.45875 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010028 | 0.010028 | 0.010028 | 0.0 | 1.97 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.12 Other | | 0.0395 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879465 -384.77868 -384.77868 -962.5187 -1335.0267 -774.00593 -778.52348 -384.77868 0 879500 -384.83807 -384.83807 -26.121867 -1.2162414 -73.194059 -3.9552996 -384.83807 0 879600 -384.84408 -384.84408 7.7139444 53.884668 -18.308216 -12.434619 -384.84408 0 879700 -384.84416 -384.84416 -0.7160161 -0.64886266 -2.1329926 0.63380696 -384.84416 0 879800 -384.84416 -384.84416 0.22977459 1.4020447 -0.098674717 -0.61404625 -384.84416 0 879900 -384.84416 -384.84416 -0.016193313 -0.025894084 -0.0087799456 -0.013905908 -384.84416 0 880000 -384.84416 -384.84416 -9.1680454e-07 2.069262e-05 1.5872818e-06 -2.5030316e-05 -384.84416 0 880100 -384.84416 -384.84416 -7.3265995e-09 -3.8550446e-08 -2.5961244e-09 1.9166772e-08 -384.84416 0 880139 -384.84416 -384.84416 1.3203673e-08 2.3451819e-08 1.3451033e-08 2.7081682e-09 -384.84416 0 Loop time of 0.621874 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.778677018 -384.844163132 -384.844163132 Force two-norm initial, final = 2.24002 3.37903e-11 Force max component initial, final = 1.64967 2.89801e-11 Final line search alpha, max atom move = 1 2.89801e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56335 | 0.56335 | 0.56335 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011761 | 0.011761 | 0.011761 | 0.0 | 1.89 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.12 Other | | 0.04591 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880139 -384.88141 -384.88141 -964.70924 -1187.0177 -462.18523 -1244.9248 -384.88141 0 880200 -384.93524 -384.93524 85.30809 -143.29318 167.30732 231.91013 -384.93524 0 880300 -384.93723 -384.93723 -3.5704168 10.317257 -8.0998704 -12.928637 -384.93723 0 880400 -384.93728 -384.93728 0.037867286 -0.27775252 0.23699528 0.1543591 -384.93728 0 880500 -384.93728 -384.93728 2.0700665e-05 -0.00026152114 0.0013045778 -0.00098095463 -384.93728 0 880567 -384.93728 -384.93728 -3.3377067e-08 -3.5827629e-08 -1.9578394e-08 -4.4725178e-08 -384.93728 0 Loop time of 0.392395 on 1 procs for 428 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.881411054 -384.937276439 -384.937276439 Force two-norm initial, final = 2.28442 8.21383e-11 Force max component initial, final = 1.53649 5.51423e-11 Final line search alpha, max atom move = 1 5.51423e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35374 | 0.35374 | 0.35374 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081136 | 0.0081136 | 0.0081136 | 0.0 | 2.07 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.12 Other | | 0.03002 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15068 ave 15068 max 15068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15068 Ave neighs/atom = 129.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880567 -385.00842 -385.00842 -387.30079 -317.17525 -77.343796 -767.38332 -385.00842 0 880600 -385.04695 -385.04695 -59.391144 -164.29199 163.39214 -177.27358 -385.04695 0 880700 -385.0535 -385.0535 -17.092571 11.841921 -33.353675 -29.76596 -385.0535 0 880800 -385.05353 -385.05353 -0.11654023 -0.20575409 0.090121956 -0.23398856 -385.05353 0 880900 -385.05353 -385.05353 -0.082211533 -0.14278274 -0.13960436 0.035752502 -385.05353 0 881000 -385.05353 -385.05353 0.0068857267 0.0073281806 0.010803953 0.0025250464 -385.05353 0 881100 -385.05353 -385.05353 9.6025311e-05 0.000380525 -0.00021177073 0.00011932167 -385.05353 0 881129 -385.05353 -385.05353 -7.4955377e-06 3.2787422e-05 -3.4298802e-05 -2.0975233e-05 -385.05353 0 Loop time of 0.517827 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.008422938 -385.05353216 -385.05353216 Force two-norm initial, final = 1.19799 7.27917e-08 Force max component initial, final = 0.945951 4.22736e-08 Final line search alpha, max atom move = 1 4.22736e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46969 | 0.46969 | 0.46969 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098941 | 0.0098941 | 0.0098941 | 0.0 | 1.91 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.03751 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881129 -385.16385 -385.16385 -13.744022 254.03801 206.64497 -501.91504 -385.16385 0 881200 -385.20765 -385.20765 -36.366476 -17.736704 108.25278 -199.6155 -385.20765 0 881300 -385.20792 -385.20792 -2.2704284 -4.4511888 1.9182737 -4.2783701 -385.20792 0 881400 -385.20792 -385.20792 0.034188236 0.045538623 -0.020390366 0.077416452 -385.20792 0 881500 -385.20792 -385.20792 -0.0017949476 -0.00054913384 -0.012865428 0.0080297193 -385.20792 0 881600 -385.20792 -385.20792 1.378116e-08 1.604769e-08 1.3555324e-08 1.1740465e-08 -385.20792 0 881660 -385.20792 -385.20792 -2.0763662e-09 -1.5644945e-09 -9.846277e-10 -3.6799764e-09 -385.20792 0 Loop time of 0.492463 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.163847786 -385.207920852 -385.207920852 Force two-norm initial, final = 0.947158 5.28902e-12 Force max component initial, final = 0.618584 4.53691e-12 Final line search alpha, max atom move = 1 4.53691e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44564 | 0.44564 | 0.44564 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095413 | 0.0095413 | 0.0095413 | 0.0 | 1.94 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.12 Other | | 0.03662 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881660 -385.19966 -385.19966 531.38594 258.66354 536.25586 799.23843 -385.19966 0 881700 -385.20585 -385.20585 66.062103 116.31789 -7.2019314 89.070349 -385.20585 0 881800 -385.20599 -385.20599 -0.20185347 -0.11802294 -0.065522106 -0.42201536 -385.20599 0 881900 -385.20599 -385.20599 0.00054022976 0.00072305481 0.00078073704 0.00011689743 -385.20599 0 881978 -385.20599 -385.20599 -4.0279488e-05 -5.8977371e-05 -4.6855258e-05 -1.5005834e-05 -385.20599 0 Loop time of 0.288854 on 1 procs for 318 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.199658512 -385.205987281 -385.205987281 Force two-norm initial, final = 1.24378 9.99276e-08 Force max component initial, final = 0.984946 7.27419e-08 Final line search alpha, max atom move = 1 7.27419e-08 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25947 | 0.25947 | 0.25947 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057166 | 0.0057166 | 0.0057166 | 0.0 | 1.98 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.12 Other | | 0.02326 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881978 -385.3386 -385.3386 -640.45679 -42.020452 -145.86146 -1733.4885 -385.3386 0 882000 -385.38029 -385.38029 151.97011 -16.099419 179.83506 292.17469 -385.38029 0 882100 -385.38447 -385.38447 -0.41798047 2.2907842 -3.0834485 -0.4612772 -385.38447 0 882200 -385.38449 -385.38449 0.24457614 0.11086808 0.57524993 0.047610401 -385.38449 0 882300 -385.38449 -385.38449 0.00028582955 0.00033643267 0.00011301541 0.00040804056 -385.38449 0 882400 -385.38449 -385.38449 7.9554174e-08 -3.4772816e-08 2.7204239e-07 1.3929443e-09 -385.38449 0 882422 -385.38449 -385.38449 -1.1556473e-09 -3.6105099e-09 -5.6469665e-09 5.7905344e-09 -385.38449 0 Loop time of 0.395926 on 1 procs for 444 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.338598948 -385.384488187 -385.384488187 Force two-norm initial, final = 2.2184 1.52491e-11 Force max component initial, final = 2.13804 7.14831e-12 Final line search alpha, max atom move = 1 7.14831e-12 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3572 | 0.3572 | 0.3572 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007796 | 0.007796 | 0.007796 | 0.0 | 1.97 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.12 Other | | 0.03035 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882422 -385.3148 -385.3148 798.79191 3376.8174 -60.562059 -919.87962 -385.3148 0 882500 -385.34181 -385.34181 -51.396307 -72.974028 -35.059444 -46.155448 -385.34181 0 882600 -385.34194 -385.34194 -1.8700335 -1.5185674 -1.1728447 -2.9186885 -385.34194 0 882700 -385.34194 -385.34194 -0.016215864 -0.0034957681 -0.012003951 -0.033147872 -385.34194 0 882800 -385.34194 -385.34194 -2.3523589e-05 -2.3859029e-05 -2.295299e-05 -2.3758749e-05 -385.34194 0 882900 -385.34194 -385.34194 -2.8613664e-09 -1.6793331e-09 -5.3334587e-09 -1.5713074e-09 -385.34194 0 882904 -385.34194 -385.34194 -4.3114584e-09 -1.0111015e-09 2.866827e-09 -1.4790101e-08 -385.34194 0 Loop time of 0.434275 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.314796785 -385.341941049 -385.341941049 Force two-norm initial, final = 4.32795 1.92725e-11 Force max component initial, final = 4.15935 1.82713e-11 Final line search alpha, max atom move = 1 1.82713e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39274 | 0.39274 | 0.39274 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084486 | 0.0084486 | 0.0084486 | 0.0 | 1.95 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.12 Other | | 0.03247 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882904 -384.63315 -384.63315 1503.4245 6158.0709 -630.53734 -1017.26 -384.63315 0 883000 -385.09731 -385.09731 -134.5566 345.15096 -377.89425 -370.9265 -385.09731 0 883100 -385.15928 -385.15928 -56.846341 -2.1172178 -79.803209 -88.618595 -385.15928 0 883200 -385.15937 -385.15937 5.746244 3.2794056 5.4025615 8.5567648 -385.15937 0 883300 -385.15937 -385.15937 0.065590859 -0.010893105 0.046990469 0.16067521 -385.15937 0 883400 -385.15937 -385.15937 0.078994483 -0.074033067 0.12724689 0.18376963 -385.15937 0 883500 -385.15937 -385.15937 0.16085018 0.10917199 0.29252712 0.08085143 -385.15937 0 883600 -385.15937 -385.15937 0.080818054 0.13677404 -0.038322268 0.14400239 -385.15937 0 883635 -385.15937 -385.15937 -0.11809203 -0.1167103 -0.13248033 -0.10508545 -385.15937 0 Loop time of 0.682108 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.633146561 -385.159370178 -385.159370178 Force two-norm initial, final = 7.73765 0.000251098 Force max component initial, final = 7.58518 0.00016166 Final line search alpha, max atom move = 1 0.00016166 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61744 | 0.61744 | 0.61744 | 0.0 | 90.52 Neigh | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.06 Comm | 0.013068 | 0.013068 | 0.013068 | 0.0 | 1.92 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.12 Other | | 0.05023 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15244 ave 15244 max 15244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15244 Ave neighs/atom = 131.414 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883635 -383.33039 -383.33039 3192.6536 10862.587 -1144.947 -139.6794 -383.33039 0 883700 -383.96468 -383.96468 -65.857121 -120.94596 -27.742995 -48.882409 -383.96468 0 883800 -383.97629 -383.97629 -56.478798 -134.73438 -12.311671 -22.390342 -383.97629 0 883900 -383.9769 -383.9769 0.26056385 -0.42332743 0.43310234 0.77191665 -383.9769 0 884000 -383.9769 -383.9769 -0.2877399 -0.30060573 -0.3801165 -0.18249747 -383.9769 0 884089 -383.9769 -383.9769 1.699466e-05 2.0134398e-05 -6.1539895e-06 3.7003573e-05 -383.9769 0 Loop time of 0.435966 on 1 procs for 454 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.330389009 -383.976898056 -383.976898056 Force two-norm initial, final = 13.3917 5.2132e-08 Force max component initial, final = 13.2276 4.502e-08 Final line search alpha, max atom move = 1 4.502e-08 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37411 | 0.37411 | 0.37411 | 0.0 | 85.81 Neigh | 0.021427 | 0.021427 | 0.021427 | 0.0 | 4.91 Comm | 0.0091631 | 0.0091631 | 0.0091631 | 0.0 | 2.10 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.12 Other | | 0.03067 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884089 -381.80699 -381.80699 4129.8689 8963.2155 -1116.4461 4542.8374 -381.80699 0 884100 -382.558 -382.558 -803.72753 -444.44991 -1655.8186 -310.91405 -382.558 0 884200 -382.74968 -382.74968 4.6711761 -50.792119 -12.526835 77.332482 -382.74968 0 884300 -382.75073 -382.75073 -1.5600161 -19.223871 14.36376 0.18006194 -382.75073 0 884400 -382.75074 -382.75074 -0.84810732 -1.0401325 0.2913799 -1.7955694 -382.75074 0 884500 -382.75074 -382.75074 -0.01473993 -0.0035722483 0.0017370856 -0.042384626 -382.75074 0 884600 -382.75074 -382.75074 -0.004746509 -0.010830955 -0.0058584086 0.0024498364 -382.75074 0 884700 -382.75074 -382.75074 0.00028000241 0.0012498859 -0.0011490872 0.00073920853 -382.75074 0 884769 -382.75074 -382.75074 -0.00020936097 0.001532239 -0.001257404 -0.00090291794 -382.75074 0 Loop time of 0.648032 on 1 procs for 680 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.806987768 -382.750742492 -382.750742492 Force two-norm initial, final = 12.8813 2.75279e-06 Force max component initial, final = 10.9817 1.90111e-06 Final line search alpha, max atom move = 1 1.90111e-06 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56761 | 0.56761 | 0.56761 | 0.0 | 87.59 Neigh | 0.020136 | 0.020136 | 0.020136 | 0.0 | 3.11 Comm | 0.013685 | 0.013685 | 0.013685 | 0.0 | 2.11 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.11 Other | | 0.04577 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884769 -381.07659 -381.07659 3651.8453 5043.9577 -965.52788 6877.106 -381.07659 0 884800 -381.76708 -381.76708 773.55077 2310.7104 -642.93682 652.87872 -381.76708 0 884900 -381.88644 -381.88644 90.431222 198.67297 -208.85412 281.47481 -381.88644 0 885000 -381.88894 -381.88894 14.950222 18.170383 19.028723 7.65156 -381.88894 0 885100 -381.889 -381.889 -0.2460662 -2.7787503 1.3946287 0.64592296 -381.889 0 885200 -381.88901 -381.88901 -0.23392994 0.092180662 -0.50172521 -0.29224528 -381.88901 0 885300 -381.88901 -381.88901 -0.03311321 -0.034204596 -0.028636202 -0.036498832 -381.88901 0 885400 -381.88901 -381.88901 -0.0049582631 -0.029340958 0.033928088 -0.01946192 -381.88901 0 885500 -381.88901 -381.88901 -0.00060351371 -0.00038040849 -0.00036522606 -0.0010649066 -381.88901 0 885600 -381.88901 -381.88901 -8.3097358e-09 -3.0474408e-08 4.1139572e-09 1.4312435e-09 -381.88901 0 885661 -381.88901 -381.88901 2.0099459e-09 2.1245961e-09 5.8714765e-09 -1.9662349e-09 -381.88901 0 Loop time of 0.831986 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.076587704 -381.889008073 -381.889008073 Force two-norm initial, final = 11.2653 9.19401e-12 Force max component initial, final = 8.5002 7.35879e-12 Final line search alpha, max atom move = 1 7.35879e-12 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7522 | 0.7522 | 0.7522 | 0.0 | 90.41 Neigh | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Comm | 0.016088 | 0.016088 | 0.016088 | 0.0 | 1.93 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.12 Other | | 0.06215 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885661 -381.20293 -381.20293 2572.7387 2995.9408 -408.75875 5131.0342 -381.20293 0 885700 -381.48415 -381.48415 -88.707339 -286.87859 -18.850281 39.606852 -381.48415 0 885800 -381.51604 -381.51604 247.38897 185.75399 293.51326 262.89966 -381.51604 0 885900 -381.55114 -381.55114 -22.718005 -31.711001 6.5094427 -42.952458 -381.55114 0 886000 -381.55383 -381.55383 22.040776 1.1272937 33.753322 31.241714 -381.55383 0 886100 -381.55384 -381.55384 -0.20596895 -0.98176956 0.46687176 -0.10300903 -381.55384 0 886200 -381.55384 -381.55384 -0.13942267 -0.26507378 -0.42586672 0.27267249 -381.55384 0 886300 -381.55384 -381.55384 -0.15499096 0.017553736 -0.23517929 -0.24734732 -381.55384 0 886400 -381.55384 -381.55384 0.040264891 0.25825409 -0.037100998 -0.10035841 -381.55384 0 886500 -381.55384 -381.55384 5.1054892e-05 -9.9734109e-05 0.00010126865 0.00015163014 -381.55384 0 886600 -381.55384 -381.55384 1.4473154e-07 1.0146466e-07 8.6840821e-08 2.4588914e-07 -381.55384 0 886672 -381.55384 -381.55384 5.9830939e-11 2.5365737e-09 -1.7827739e-09 -5.7430703e-10 -381.55384 0 Loop time of 0.937984 on 1 procs for 1011 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.20292641 -381.553843817 -381.553843817 Force two-norm initial, final = 7.81682 8.02885e-12 Force max component initial, final = 6.43991 3.22282e-12 Final line search alpha, max atom move = 1 3.22282e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83945 | 0.83945 | 0.83945 | 0.0 | 89.50 Neigh | 0.0084605 | 0.0084605 | 0.0084605 | 0.0 | 0.90 Comm | 0.018884 | 0.018884 | 0.018884 | 0.0 | 2.01 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.12 Other | | 0.06985 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886672 -381.26938 -381.26938 1078.4339 504.67405 -220.425 2951.0527 -381.26938 0 886700 -381.37248 -381.37248 64.261333 165.50827 -38.798633 66.07436 -381.37248 0 886800 -381.38235 -381.38235 -8.4456077 4.6225189 4.6937012 -34.653043 -381.38235 0 886900 -381.38277 -381.38277 -2.1490393 -4.1916685 1.3122391 -3.5676885 -381.38277 0 887000 -381.38277 -381.38277 0.049023516 0.01999744 0.080315841 0.046757267 -381.38277 0 887026 -381.38277 -381.38277 -1.9330471e-05 -0.00021577569 3.7912137e-05 0.00011987215 -381.38277 0 Loop time of 0.322844 on 1 procs for 354 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.269382552 -381.382771984 -381.382771984 Force two-norm initial, final = 4.06811 1.43899e-06 Force max component initial, final = 3.74522 3.8895e-07 Final line search alpha, max atom move = 1 3.8895e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2927 | 0.2927 | 0.2927 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062995 | 0.0062995 | 0.0062995 | 0.0 | 1.95 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.11 Other | | 0.02341 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887026 -381.14805 -381.14805 1120.7709 536.50619 28.804686 2797.0018 -381.14805 0 887100 -381.23263 -381.23263 -13.678912 -38.010053 7.3529499 -10.379633 -381.23263 0 887200 -381.23491 -381.23491 1.909116 -0.1614854 6.2640809 -0.37524751 -381.23491 0 887300 -381.23492 -381.23492 -0.25789189 -0.17057226 -0.47986708 -0.12323631 -381.23492 0 887400 -381.23492 -381.23492 -0.026148464 0.049009119 -0.035687438 -0.091767073 -381.23492 0 887466 -381.23492 -381.23492 -0.00011533102 0.00074064661 -0.00042104209 -0.00066559759 -381.23492 0 Loop time of 0.399978 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.148048871 -381.234918677 -381.234918677 Force two-norm initial, final = 3.81712 1.52494e-06 Force max component initial, final = 3.56186 9.46074e-07 Final line search alpha, max atom move = 1 9.46074e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36151 | 0.36151 | 0.36151 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008038 | 0.008038 | 0.008038 | 0.0 | 2.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.12 Other | | 0.02988 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887466 -381.08227 -381.08227 872.17865 315.71538 171.135 2129.6856 -381.08227 0 887500 -381.123 -381.123 56.219007 35.494142 328.57896 -195.41608 -381.123 0 887600 -381.12437 -381.12437 -1.0835739 -1.3421265 -1.0788088 -0.82978654 -381.12437 0 887700 -381.12438 -381.12438 -0.043319089 -0.19032414 0.25170394 -0.19133707 -381.12438 0 887800 -381.12438 -381.12438 0.006686949 0.03935132 -0.021805196 0.0025147221 -381.12438 0 887900 -381.12438 -381.12438 1.925863e-07 1.0224138e-07 1.023239e-06 -5.4772151e-07 -381.12438 0 888000 -381.12438 -381.12438 3.7331636e-08 9.4641572e-09 4.6900777e-08 5.5629974e-08 -381.12438 0 888056 -381.12438 -381.12438 4.7297456e-09 -1.5781902e-09 -6.1744245e-10 1.6384869e-08 -381.12438 0 Loop time of 0.52278 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.082273556 -381.124375999 -381.124375999 Force two-norm initial, final = 2.89902 2.84356e-11 Force max component initial, final = 2.72151 2.09453e-11 Final line search alpha, max atom move = 1 2.09453e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4705 | 0.4705 | 0.4705 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010543 | 0.010543 | 0.010543 | 0.0 | 2.02 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.04102 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888056 -381.02475 -381.02475 578.24686 231.62906 157.10121 1346.0103 -381.02475 0 888100 -381.04282 -381.04282 35.672118 130.75196 -38.982385 15.246776 -381.04282 0 888200 -381.04312 -381.04312 4.9852468 8.2411695 0.75171069 5.9628603 -381.04312 0 888300 -381.04312 -381.04312 0.022465239 0.13419142 0.053574393 -0.12037009 -381.04312 0 888400 -381.04312 -381.04312 -0.014996476 -0.019042303 -0.018666182 -0.007280944 -381.04312 0 888500 -381.04312 -381.04312 -3.4179475e-07 2.2168166e-06 -3.4065694e-07 -2.9015439e-06 -381.04312 0 888588 -381.04312 -381.04312 -1.2242199e-09 -2.5036799e-09 -5.5261803e-11 -1.1137179e-09 -381.04312 0 Loop time of 0.475699 on 1 procs for 532 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.024748432 -381.043124663 -381.043124663 Force two-norm initial, final = 1.86071 6.92895e-12 Force max component initial, final = 1.72407 3.21095e-12 Final line search alpha, max atom move = 1 3.21095e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42935 | 0.42935 | 0.42935 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099092 | 0.0099092 | 0.0099092 | 0.0 | 2.08 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.13 Other | | 0.03571 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888588 -380.96724 -380.96724 476.97562 407.17075 102.40365 921.35246 -380.96724 0 888600 -380.97391 -380.97391 8.8752464 23.736257 -32.116567 35.006049 -380.97391 0 888700 -380.97551 -380.97551 -2.0274363 -19.110714 1.6659507 11.362454 -380.97551 0 888800 -380.97553 -380.97553 0.24428738 1.2460213 2.0378945 -2.5510537 -380.97553 0 888900 -380.97553 -380.97553 0.028276023 -0.0048918827 0.049301609 0.040418343 -380.97553 0 889000 -380.97553 -380.97553 -2.4311024e-06 -9.7888153e-06 3.2145126e-05 -2.9649618e-05 -380.97553 0 889069 -380.97553 -380.97553 1.4433068e-08 3.3403817e-08 -6.190686e-09 1.6086072e-08 -380.97553 0 Loop time of 0.430188 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.967235092 -380.975530738 -380.975530738 Force two-norm initial, final = 1.35044 4.85713e-11 Force max component initial, final = 1.18188 4.28819e-11 Final line search alpha, max atom move = 1 4.28819e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38585 | 0.38585 | 0.38585 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088608 | 0.0088608 | 0.0088608 | 0.0 | 2.06 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.12 Other | | 0.03484 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889069 -380.90616 -380.90616 313.52232 258.49729 220.44213 461.62754 -380.90616 0 889100 -380.90806 -380.90806 -46.831127 -54.261862 -62.743232 -23.488285 -380.90806 0 889200 -380.90855 -380.90855 -0.43820374 -0.60985267 -3.3761595 2.671401 -380.90855 0 889300 -380.90855 -380.90855 0.046267303 0.015701609 0.019705812 0.10339449 -380.90855 0 889400 -380.90855 -380.90855 -0.0071666147 -0.0099392573 -0.0065928079 -0.0049677788 -380.90855 0 889500 -380.90855 -380.90855 -5.6545782e-09 -1.6828314e-08 -3.9696884e-09 3.8342676e-09 -380.90855 0 889600 -380.90855 -380.90855 -2.3885156e-10 -5.7712726e-11 -1.6898954e-09 1.0310534e-09 -380.90855 0 889692 -380.90855 -380.90855 1.9721935e-09 2.253669e-09 1.1588875e-09 2.5040239e-09 -380.90855 0 Loop time of 0.565718 on 1 procs for 623 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.906162065 -380.908551961 -380.908551961 Force two-norm initial, final = 0.746392 4.95808e-12 Force max component initial, final = 0.592799 3.21593e-12 Final line search alpha, max atom move = 1 3.21593e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51022 | 0.51022 | 0.51022 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011284 | 0.011284 | 0.011284 | 0.0 | 1.99 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.12 Other | | 0.0434 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889692 -380.85548 -380.85548 470.27464 686.58115 315.3581 408.88465 -380.85548 0 889700 -380.85665 -380.85665 -7.1259536 -43.224414 -23.275372 45.121925 -380.85665 0 889800 -380.85887 -380.85887 10.022366 -6.0264312 13.746504 22.347024 -380.85887 0 889900 -380.85901 -380.85901 -0.012426545 -0.7996336 0.95290005 -0.19054608 -380.85901 0 890000 -380.85901 -380.85901 0.010872148 -0.042329651 0.11884145 -0.043895351 -380.85901 0 890100 -380.85901 -380.85901 7.8535764e-05 5.0196273e-05 0.00017972813 5.6828916e-06 -380.85901 0 890200 -380.85901 -380.85901 -4.52e-08 -6.5082282e-08 -3.4863131e-08 -3.5654587e-08 -380.85901 0 890300 -380.85901 -380.85901 1.0893136e-10 -2.6833024e-09 -3.5966555e-09 6.606752e-09 -380.85901 0 890380 -380.85901 -380.85901 -3.4209558e-09 7.6282883e-10 -5.4747503e-09 -5.5509458e-09 -380.85901 0 Loop time of 0.616859 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.855477232 -380.85900553 -380.85900553 Force two-norm initial, final = 1.1107 1.03987e-11 Force max component initial, final = 0.882281 7.13498e-12 Final line search alpha, max atom move = 1 7.13498e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55755 | 0.55755 | 0.55755 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012305 | 0.012305 | 0.012305 | 0.0 | 1.99 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.04615 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890380 -380.84143 -380.84143 155.25106 382.24256 263.17818 -179.66755 -380.84143 0 890400 -380.84617 -380.84617 -7.0713116 -7.9453796 -13.525056 0.25650074 -380.84617 0 890500 -380.84636 -380.84636 -2.0424555 -3.2853441 -3.502651 0.66062858 -380.84636 0 890600 -380.84636 -380.84636 -1.0694904 -0.60819266 -0.71867189 -1.8816066 -380.84636 0 890700 -380.84636 -380.84636 -0.079856055 0.043302293 -0.049733436 -0.23313702 -380.84636 0 890800 -380.84636 -380.84636 0.00016347265 0.0042007573 -0.0015128777 -0.0021974616 -380.84636 0 890900 -380.84636 -380.84636 2.7276135e-05 5.5128451e-05 1.8592066e-05 8.107887e-06 -380.84636 0 891000 -380.84636 -380.84636 9.0534668e-09 -2.2618511e-08 5.6727162e-08 -6.9482507e-09 -380.84636 0 891100 -380.84636 -380.84636 1.1588423e-09 1.7524103e-09 6.0389328e-10 1.1202232e-09 -380.84636 0 891200 -380.84636 -380.84636 9.3620682e-10 4.5647759e-10 2.4213042e-09 -6.9161309e-11 -380.84636 0 891240 -380.84636 -380.84636 2.5097111e-09 2.3804096e-09 8.7134291e-10 4.2773809e-09 -380.84636 0 Loop time of 0.781124 on 1 procs for 860 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.84142585 -380.846361805 -380.846361805 Force two-norm initial, final = 0.700443 6.71173e-12 Force max component initial, final = 0.491617 5.50261e-12 Final line search alpha, max atom move = 1 5.50261e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70427 | 0.70427 | 0.70427 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015902 | 0.015902 | 0.015902 | 0.0 | 2.04 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.12 Other | | 0.05983 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891240 -380.83909 -380.83909 -298.62686 12.733792 83.463605 -992.07798 -380.83909 0 891300 -380.91979 -380.91979 -199.01151 -94.306846 115.57899 -618.30668 -380.91979 0 891400 -380.9403 -380.9403 153.54855 122.96478 204.20058 133.48028 -380.9403 0 891500 -380.94258 -380.94258 3.6938079 -2.7449157 5.8746759 7.9516637 -380.94258 0 891600 -380.94262 -380.94262 -6.7616695 -9.8574276 -0.62672094 -9.8008598 -380.94262 0 891700 -380.94262 -380.94262 -0.079087735 -0.077404406 -0.030739183 -0.12911962 -380.94262 0 891800 -380.94262 -380.94262 -0.18727279 -0.06372946 -0.42310923 -0.074979676 -380.94262 0 891900 -380.94262 -380.94262 -0.10168366 -0.25872464 -0.033644599 -0.012681737 -380.94262 0 892000 -380.94262 -380.94262 -0.00095518759 -0.00182998 0.00086666094 -0.0019022437 -380.94262 0 892100 -380.94262 -380.94262 -0.0039450691 -0.001229837 -0.0056303066 -0.0049750636 -380.94262 0 892200 -380.94262 -380.94262 -8.0485802e-05 -0.00041538611 -0.00013193162 0.00030586033 -380.94262 0 892300 -380.94262 -380.94262 -1.1577339e-05 -1.0844163e-05 -8.4798145e-05 6.0910292e-05 -380.94262 0 892400 -380.94262 -380.94262 3.042342e-08 7.4892627e-08 1.8810505e-08 -2.432872e-09 -380.94262 0 892415 -380.94262 -380.94262 -1.2528589e-09 -4.5339769e-10 2.1122062e-09 -5.4173852e-09 -380.94262 0 Loop time of 1.07938 on 1 procs for 1175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.83908839 -380.942622579 -380.942622579 Force two-norm initial, final = 1.36402 9.73461e-12 Force max component initial, final = 1.27563 6.97119e-12 Final line search alpha, max atom move = 1 6.97119e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94967 | 0.94967 | 0.94967 | 0.0 | 87.98 Neigh | 0.026013 | 0.026013 | 0.026013 | 0.0 | 2.41 Comm | 0.022477 | 0.022477 | 0.022477 | 0.0 | 2.08 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.12 Other | | 0.07967 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892415 -381.14788 -381.14788 -1034.8286 -511.52287 -63.365413 -2529.5974 -381.14788 0 892500 -381.25622 -381.25622 181.18093 -0.5108054 292.23232 251.82128 -381.25622 0 892600 -381.25878 -381.25878 2.1075708 -28.155034 3.3882664 31.08948 -381.25878 0 892700 -381.25884 -381.25884 0.5536227 0.75432286 0.46068294 0.44586229 -381.25884 0 892800 -381.25884 -381.25884 0.030450786 0.047349959 -0.081546891 0.12554929 -381.25884 0 892868 -381.25884 -381.25884 0.016431475 0.032550167 -0.0023627587 0.019107017 -381.25884 0 Loop time of 0.416741 on 1 procs for 453 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.147884076 -381.258841651 -381.258841651 Force two-norm initial, final = 3.42384 4.85637e-05 Force max component initial, final = 3.23025 4.13513e-05 Final line search alpha, max atom move = 1 4.13513e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37693 | 0.37693 | 0.37693 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081573 | 0.0081573 | 0.0081573 | 0.0 | 1.96 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.13 Other | | 0.03104 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892868 -381.56082 -381.56082 -821.94522 -284.40734 -23.847696 -2157.5806 -381.56082 0 892900 -381.63345 -381.63345 163.50043 62.764595 107.66153 320.07516 -381.63345 0 893000 -381.63541 -381.63541 -13.4192 -29.622647 -10.721673 0.086719776 -381.63541 0 893100 -381.63542 -381.63542 0.092676187 0.022562397 0.10065072 0.15481545 -381.63542 0 893200 -381.63542 -381.63542 0.0039653362 -0.00066400862 0.011276766 0.0012832516 -381.63542 0 893300 -381.63542 -381.63542 -8.6998095e-08 -9.3056698e-08 -7.7188263e-08 -9.0749324e-08 -381.63542 0 893308 -381.63542 -381.63542 -1.4415011e-08 3.8386456e-08 5.3126467e-09 -8.6944136e-08 -381.63542 0 Loop time of 0.406773 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.560822058 -381.635420853 -381.635420853 Force two-norm initial, final = 2.94608 1.34042e-10 Force max component initial, final = 2.7425 1.10512e-10 Final line search alpha, max atom move = 1 1.10512e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36817 | 0.36817 | 0.36817 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080695 | 0.0080695 | 0.0080695 | 0.0 | 1.98 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.02995 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893308 -381.91498 -381.91498 -1076.5562 -1184.9265 91.385926 -2136.1279 -381.91498 0 893400 -382.01967 -382.01967 -5.8791394 8.0339254 -50.341745 24.670401 -382.01967 0 893500 -382.01984 -382.01984 -3.5673872 -6.4227401 -5.678303 1.3988815 -382.01984 0 893600 -382.01985 -382.01985 -0.16649207 -0.34697999 -0.34586011 0.19336389 -382.01985 0 893700 -382.01985 -382.01985 -0.067020119 -0.069599458 -0.064373354 -0.067087546 -382.01985 0 893769 -382.01985 -382.01985 -0.0027217809 -0.0031140672 -0.0028140029 -0.0022372724 -382.01985 0 Loop time of 0.42364 on 1 procs for 461 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.914982094 -382.019847929 -382.019847929 Force two-norm initial, final = 3.28417 6.02723e-06 Force max component initial, final = 2.7077 3.93533e-06 Final line search alpha, max atom move = 1 3.93533e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38203 | 0.38203 | 0.38203 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083451 | 0.0083451 | 0.0083451 | 0.0 | 1.97 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.12 Other | | 0.03267 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893769 -382.33021 -382.33021 -1251.8124 -1743.7693 98.070925 -2109.7389 -382.33021 0 893800 -382.4673 -382.4673 2.5592277 62.192654 -226.72559 172.21062 -382.4673 0 893900 -382.503 -382.503 -78.777498 14.300901 -172.02819 -78.605206 -382.503 0 894000 -382.50746 -382.50746 2.3544666 10.439294 5.2112637 -8.5871575 -382.50746 0 894100 -382.50899 -382.50899 -13.392155 -36.863102 0.71130238 -4.0246658 -382.50899 0 894200 -382.51042 -382.51042 -2.2013358 -2.9037389 -6.6772011 2.9769325 -382.51042 0 894300 -382.51078 -382.51078 3.0299722 4.6686176 1.893316 2.5279831 -382.51078 0 894400 -382.51078 -382.51078 -0.019772357 -0.009562539 -0.029404729 -0.020349803 -382.51078 0 894431 -382.51078 -382.51078 9.0550732e-05 8.0477122e-05 0.00019774511 -6.570031e-06 -382.51078 0 Loop time of 0.646484 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.33020939 -382.510777368 -382.510777368 Force two-norm initial, final = 3.6222 2.01289e-06 Force max component initial, final = 2.66389 5.63049e-07 Final line search alpha, max atom move = 1 5.63049e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54997 | 0.54997 | 0.54997 | 0.0 | 85.07 Neigh | 0.035369 | 0.035369 | 0.035369 | 0.0 | 5.47 Comm | 0.01401 | 0.01401 | 0.01401 | 0.0 | 2.17 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.11 Other | | 0.04629 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 86 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894431 -382.97611 -382.97611 -1756.8627 -2469.7904 153.18129 -2953.9791 -382.97611 0 894500 -383.3925 -383.3925 -260.79583 -48.397538 -409.08765 -324.90229 -383.3925 0 894600 -383.42975 -383.42975 -0.20270913 3.5560037 7.0400128 -11.204144 -383.42975 0 894700 -383.42979 -383.42979 -0.85119234 -1.1167239 -0.40033091 -1.0365222 -383.42979 0 894800 -383.42979 -383.42979 -9.9311669e-06 -0.00047420503 0.00015954357 0.00028486796 -383.42979 0 894866 -383.42979 -383.42979 9.3815296e-08 1.6180117e-07 -1.2325883e-07 2.4290355e-07 -383.42979 0 Loop time of 0.436004 on 1 procs for 435 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.976110669 -383.429790207 -383.429790207 Force two-norm initial, final = 4.99664 5.87753e-10 Force max component initial, final = 3.6893 3.0421e-10 Final line search alpha, max atom move = 1 3.0421e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37404 | 0.37404 | 0.37404 | 0.0 | 85.79 Neigh | 0.021379 | 0.021379 | 0.021379 | 0.0 | 4.90 Comm | 0.0093012 | 0.0093012 | 0.0093012 | 0.0 | 2.13 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.11 Other | | 0.03073 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894866 -384.03171 -384.03171 -2058.5179 -3277.5876 -155.39681 -2742.5694 -384.03171 0 894900 -384.43069 -384.43069 970.58912 1108.9468 1124.252 678.56854 -384.43069 0 895000 -384.483 -384.483 -24.013604 -38.149928 -24.86174 -9.0291453 -384.483 0 895100 -384.48424 -384.48424 52.271782 58.391999 58.807028 39.616319 -384.48424 0 895200 -384.48427 -384.48427 -0.41262338 -0.096610616 -0.69060707 -0.45065244 -384.48427 0 895300 -384.48427 -384.48427 7.053283e-05 9.5341809e-05 4.9356714e-05 6.6899967e-05 -384.48427 0 895400 -384.48427 -384.48427 9.0354213e-08 1.2410521e-07 8.8553522e-08 5.8403909e-08 -384.48427 0 895462 -384.48427 -384.48427 -8.8799102e-09 -9.7032265e-09 -9.5022599e-09 -7.434244e-09 -384.48427 0 Loop time of 0.586052 on 1 procs for 596 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.031713236 -384.484265294 -384.484265294 Force two-norm initial, final = 5.48833 1.96969e-11 Force max component initial, final = 4.05845 1.1902e-11 Final line search alpha, max atom move = 1 1.1902e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50822 | 0.50822 | 0.50822 | 0.0 | 86.72 Neigh | 0.023058 | 0.023058 | 0.023058 | 0.0 | 3.93 Comm | 0.012867 | 0.012867 | 0.012867 | 0.0 | 2.20 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.11 Other | | 0.04114 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 15356 ave 15356 max 15356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15356 Ave neighs/atom = 132.379 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895462 -385.23652 -385.23652 -1283.3967 -3074.3238 247.49767 -1023.3639 -385.23652 0 895500 -385.40353 -385.40353 65.824491 80.995516 62.898411 53.579547 -385.40353 0 895600 -385.41382 -385.41382 5.1507962 6.2603177 2.9729704 6.2191005 -385.41382 0 895700 -385.41385 -385.41385 -0.1598828 0.12634703 -0.14349383 -0.46250161 -385.41385 0 895800 -385.41385 -385.41385 -0.027798778 -0.12894129 0.035650614 0.0098943413 -385.41385 0 895843 -385.41385 -385.41385 -0.0014107848 -0.0025089368 0.00012092949 -0.0018443473 -385.41385 0 Loop time of 0.346576 on 1 procs for 381 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.236522733 -385.41385252 -385.41385252 Force two-norm initial, final = 4.13609 9.80107e-06 Force max component initial, final = 3.77477 3.07433e-06 Final line search alpha, max atom move = 1 3.07433e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31048 | 0.31048 | 0.31048 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065939 | 0.0065939 | 0.0065939 | 0.0 | 1.90 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.12 Other | | 0.02901 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895843 -385.87215 -385.87215 -1325.1479 -2527.5871 -324.16186 -1123.6948 -385.87215 0 895900 -385.94856 -385.94856 18.840577 27.055301 76.105151 -46.63872 -385.94856 0 896000 -385.95085 -385.95085 0.30308775 0.66349831 -0.81994232 1.0657073 -385.95085 0 896100 -385.95086 -385.95086 -0.12466505 -0.84189811 -0.16056061 0.62846356 -385.95086 0 896200 -385.95086 -385.95086 0.00083285148 0.0031045168 0.0050707183 -0.0056766806 -385.95086 0 896300 -385.95086 -385.95086 1.9339233e-05 6.3395082e-05 -1.7066778e-05 1.1689393e-05 -385.95086 0 896348 -385.95086 -385.95086 1.9578129e-08 1.926802e-08 6.1637018e-08 -2.2170651e-08 -385.95086 0 Loop time of 0.464712 on 1 procs for 505 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.87215311 -385.950863742 -385.950863742 Force two-norm initial, final = 3.49889 2.16135e-10 Force max component initial, final = 3.09093 7.50355e-11 Final line search alpha, max atom move = 1 7.50355e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42097 | 0.42097 | 0.42097 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008945 | 0.008945 | 0.008945 | 0.0 | 1.92 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.12 Other | | 0.03415 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15292 ave 15292 max 15292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15292 Ave neighs/atom = 131.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896348 -386.23274 -386.23274 -1970.3738 -2788.8349 -1237.7615 -1884.5248 -386.23274 0 896400 -386.32974 -386.32974 -77.888909 -111.25301 -86.607119 -35.806601 -386.32974 0 896500 -386.3314 -386.3314 0.48279526 2.2351601 -2.430333 1.6435586 -386.3314 0 896600 -386.33142 -386.33142 0.001530338 0.082376066 0.069737327 -0.14752238 -386.33142 0 896700 -386.33142 -386.33142 -3.9253826e-06 -3.7350701e-06 -5.1611567e-06 -2.879921e-06 -386.33142 0 896800 -386.33142 -386.33142 1.5047987e-09 1.8806508e-09 1.0359862e-09 1.5977591e-09 -386.33142 0 896872 -386.33142 -386.33142 1.7375348e-09 -1.1215576e-09 5.2303208e-10 5.8111298e-09 -386.33142 0 Loop time of 0.488135 on 1 procs for 524 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.232739778 -386.331418802 -386.331418802 Force two-norm initial, final = 4.47384 7.5488e-12 Force max component initial, final = 3.39954 7.07947e-12 Final line search alpha, max atom move = 1 7.07947e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44367 | 0.44367 | 0.44367 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093303 | 0.0093303 | 0.0093303 | 0.0 | 1.91 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.11 Other | | 0.0345 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896872 -386.59397 -386.59397 -2148.4345 -2668.4146 -1686.8541 -2090.0348 -386.59397 0 896900 -386.72456 -386.72456 90.212401 195.76327 -120.26064 195.13457 -386.72456 0 897000 -386.72964 -386.72964 -0.764101 -1.6122527 -0.82225648 0.14220618 -386.72964 0 897100 -386.72965 -386.72965 0.071605884 0.043337303 0.079927002 0.091553348 -386.72965 0 897200 -386.72965 -386.72965 6.4700735e-06 5.945994e-06 5.8286473e-06 7.6355792e-06 -386.72965 0 897300 -386.72965 -386.72965 -7.7249738e-09 1.3409853e-08 -2.9847376e-08 -6.7373991e-09 -386.72965 0 897376 -386.72965 -386.72965 9.5383285e-10 2.4895443e-09 1.402082e-09 -1.0301278e-09 -386.72965 0 Loop time of 0.479687 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.593971488 -386.729649975 -386.729649975 Force two-norm initial, final = 4.73122 4.06062e-12 Force max component initial, final = 3.24092 3.01636e-12 Final line search alpha, max atom move = 1 3.01636e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43623 | 0.43623 | 0.43623 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089407 | 0.0089407 | 0.0089407 | 0.0 | 1.86 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.12 Other | | 0.03385 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897376 -386.99955 -386.99955 -2723.7335 -2547.2114 -2058.5908 -3565.3984 -386.99955 0 897400 -387.24006 -387.24006 -151.31475 -166.38286 48.587895 -336.1493 -387.24006 0 897500 -387.28228 -387.28228 4.5316069 14.951051 -26.03932 24.68309 -387.28228 0 897600 -387.28243 -387.28243 1.3939142 4.0663957 0.25040903 -0.13506218 -387.28243 0 897700 -387.28243 -387.28243 -0.1321448 -0.16474638 -0.17410707 -0.057580944 -387.28243 0 897800 -387.28243 -387.28243 0.00020725616 -0.0018418797 0.0016381628 0.00082548538 -387.28243 0 897900 -387.28243 -387.28243 -7.2519897e-09 -1.347342e-08 -6.7342677e-09 -1.5482814e-09 -387.28243 0 897905 -387.28243 -387.28243 -8.2846969e-09 -1.0275909e-08 -7.4650477e-09 -7.1131336e-09 -387.28243 0 Loop time of 0.493093 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.999553209 -387.282426331 -387.282426331 Force two-norm initial, final = 5.98396 1.99857e-11 Force max component initial, final = 4.31372 1.2361e-11 Final line search alpha, max atom move = 1 1.2361e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44505 | 0.44505 | 0.44505 | 0.0 | 90.26 Neigh | 0.0034239 | 0.0034239 | 0.0034239 | 0.0 | 0.69 Comm | 0.0093548 | 0.0093548 | 0.0093548 | 0.0 | 1.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.12 Other | | 0.03458 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897905 -387.79895 -387.79895 -3144.6551 -2619.3328 -2983.3369 -3831.2955 -387.79895 0 898000 -388.23469 -388.23469 -35.433499 -3.0868904 49.608637 -152.82224 -388.23469 0 898100 -388.23722 -388.23722 -0.22834563 -0.081845817 -0.6383745 0.035183415 -388.23722 0 898200 -388.23722 -388.23722 -0.023292719 -0.023575804 -0.022714051 -0.023588302 -388.23722 0 898300 -388.23722 -388.23722 1.6291684e-05 6.1739006e-05 7.5688234e-05 -8.8552189e-05 -388.23722 0 898346 -388.23722 -388.23722 1.6119014e-09 1.4789462e-09 3.9174349e-10 2.9650146e-09 -388.23722 0 Loop time of 0.447638 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.798951615 -388.237223937 -388.237223937 Force two-norm initial, final = 6.78472 3.28877e-11 Force max component initial, final = 4.60447 6.80946e-12 Final line search alpha, max atom move = 1 6.80946e-12 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39949 | 0.39949 | 0.39949 | 0.0 | 89.24 Neigh | 0.010482 | 0.010482 | 0.010482 | 0.0 | 2.34 Comm | 0.0082536 | 0.0082536 | 0.0082536 | 0.0 | 1.84 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.11 Other | | 0.02886 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2128 ave 2128 max 2128 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: 15728 ave 15728 max 15728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15728 Ave neighs/atom = 135.586 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898346 -388.90809 -388.90809 -1790.751 -740.30089 -2131.5185 -2500.4336 -388.90809 0 898400 -389.12785 -389.12785 21.813684 -72.022832 -70.173888 207.63777 -389.12785 0 898500 -389.12886 -389.12886 5.5720649 11.017232 0.36473768 5.3342248 -389.12886 0 898600 -389.12886 -389.12886 -2.946369e-05 -0.0004785683 -0.00042700833 0.00081718556 -389.12886 0 898692 -389.12886 -389.12886 -6.0721712e-09 -1.0585497e-09 -6.5257087e-09 -1.0632255e-08 -389.12886 0 Loop time of 0.328592 on 1 procs for 346 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.908094429 -389.128860153 -389.128860153 Force two-norm initial, final = 4.23707 1.60104e-11 Force max component initial, final = 2.98172 1.26812e-11 Final line search alpha, max atom move = 1 1.26812e-11 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29899 | 0.29899 | 0.29899 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060024 | 0.0060024 | 0.0060024 | 0.0 | 1.83 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.12 Other | | 0.02316 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898692 -388.95868 -388.95868 396.95591 641.75342 250.80292 298.31138 -388.95868 0 898700 -389.04369 -389.04369 -75.649912 -55.243401 -31.317206 -140.38913 -389.04369 0 898800 -389.04702 -389.04702 -0.20120502 -0.071426955 -0.39755766 -0.13463044 -389.04702 0 898900 -389.04702 -389.04702 0.0011357365 0.0021961583 0.00092963568 0.00028141541 -389.04702 0 899000 -389.04702 -389.04702 3.115707e-07 1.3529195e-06 -1.4408869e-07 -2.7411865e-07 -389.04702 0 899100 -389.04702 -389.04702 1.9501594e-08 1.6807722e-08 1.5614299e-08 2.6082761e-08 -389.04702 0 899108 -389.04702 -389.04702 6.9457992e-11 1.926593e-10 4.416791e-10 -4.2596442e-10 -389.04702 0 Loop time of 0.390254 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.958684805 -389.0470177 -389.0470177 Force two-norm initial, final = 1.32213 1.779e-12 Force max component initial, final = 0.763408 5.25359e-13 Final line search alpha, max atom move = 1 5.25359e-13 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35352 | 0.35352 | 0.35352 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079522 | 0.0079522 | 0.0079522 | 0.0 | 2.04 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.12 Other | | 0.0282 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899108 -387.71782 -387.71782 3505.7556 3008.4538 4096.7858 3412.0273 -387.71782 0 899200 -387.94118 -387.94118 -0.72630453 -8.9300612 -0.63481977 7.3859674 -387.94118 0 899300 -387.9412 -387.9412 0.60702931 0.23148083 1.0665689 0.5230382 -387.9412 0 899400 -387.9412 -387.9412 0.17644474 0.5721839 0.06404729 -0.10689697 -387.9412 0 899500 -387.9412 -387.9412 -0.0045496687 -0.019677387 -6.9625135e-05 0.0060980055 -387.9412 0 899600 -387.9412 -387.9412 -6.8148623e-06 9.0588775e-06 -3.076556e-05 1.2620957e-06 -387.9412 0 899644 -387.9412 -387.9412 7.7146157e-09 -1.9291127e-07 -1.4866708e-07 3.647222e-07 -387.9412 0 Loop time of 0.50388 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.717820634 -387.941196067 -387.941196067 Force two-norm initial, final = 7.42952 5.26192e-10 Force max component initial, final = 4.87333 4.34294e-10 Final line search alpha, max atom move = 1 4.34294e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45373 | 0.45373 | 0.45373 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094099 | 0.0094099 | 0.0094099 | 0.0 | 1.87 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.12 Other | | 0.04005 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899644 -385.84994 -385.84994 6535.799 6380.5849 6836.1139 6390.6983 -385.84994 0 899700 -386.38051 -386.38051 33.930327 21.320349 80.095298 0.37533346 -386.38051 0 899800 -386.38154 -386.38154 -4.1647323 -2.8858517 -3.9043672 -5.7039779 -386.38154 0 899900 -386.38155 -386.38155 -0.0073622799 0.022426872 -0.010102235 -0.034411477 -386.38155 0 900000 -386.38155 -386.38155 0.00049826215 0.00054811614 0.00046306816 0.00048360216 -386.38155 0 900100 -386.38155 -386.38155 -3.1922752e-09 -3.1199949e-09 -6.6339257e-09 1.7709495e-10 -386.38155 0 900129 -386.38155 -386.38155 3.1707151e-09 6.0266038e-09 2.5122865e-10 3.234313e-09 -386.38155 0 Loop time of 0.465076 on 1 procs for 485 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.849940095 -386.381547556 -386.381547556 Force two-norm initial, final = 13.7318 9.87436e-12 Force max component initial, final = 8.16154 7.24931e-12 Final line search alpha, max atom move = 1 7.24931e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42142 | 0.42142 | 0.42142 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090096 | 0.0090096 | 0.0090096 | 0.0 | 1.94 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.12 Other | | 0.03398 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15692 ave 15692 max 15692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15692 Ave neighs/atom = 135.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900129 -384.42489 -384.42489 7239.5916 5855.7973 7183.2249 8679.7527 -384.42489 0 900200 -385.1465 -385.1465 148.28792 21.841728 256.26703 166.75499 -385.1465 0 900300 -385.15612 -385.15612 43.828406 23.980797 34.269624 73.234796 -385.15612 0 900400 -385.15618 -385.15618 -1.0457277 -0.40135403 -1.4503434 -1.2854858 -385.15618 0 900500 -385.15618 -385.15618 -0.054100342 -0.1784043 0.1316906 -0.11558733 -385.15618 0 900600 -385.15618 -385.15618 0.037821276 0.069022417 0.037498495 0.006942917 -385.15618 0 900700 -385.15618 -385.15618 -0.0042490349 -0.01481296 -0.0027158561 0.004781711 -385.15618 0 900800 -385.15618 -385.15618 -0.0059190703 -0.013743774 -0.0035283558 -0.00048508139 -385.15618 0 900900 -385.15618 -385.15618 -4.2575685e-07 -5.6275214e-07 -2.0284256e-07 -5.1167585e-07 -385.15618 0 901000 -385.15618 -385.15618 1.2409508e-08 1.5556116e-08 2.4470342e-08 -2.7979346e-09 -385.15618 0 901074 -385.15618 -385.15618 6.8964647e-10 6.3710277e-10 7.9181011e-10 6.4002652e-10 -385.15618 0 Loop time of 0.878254 on 1 procs for 945 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.424886535 -385.156183221 -385.156183221 Force two-norm initial, final = 15.5139 2.3733e-12 Force max component initial, final = 10.4421 9.64412e-13 Final line search alpha, max atom move = 1 9.64412e-13 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78612 | 0.78612 | 0.78612 | 0.0 | 89.51 Neigh | 0.010209 | 0.010209 | 0.010209 | 0.0 | 1.16 Comm | 0.017293 | 0.017293 | 0.017293 | 0.0 | 1.97 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.12 Other | | 0.06342 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901074 -383.80546 -383.80546 6189.9664 5214.3813 5585.9864 7769.5316 -383.80546 0 901100 -384.18515 -384.18515 -532.08837 -530.60329 340.65227 -1406.3141 -384.18515 0 901200 -384.23609 -384.23609 47.24201 50.286959 48.181223 43.257849 -384.23609 0 901300 -384.23631 -384.23631 -0.91444774 -0.30002623 -1.4953793 -0.94793769 -384.23631 0 901400 -384.23631 -384.23631 -0.037689916 1.6675062 -1.087831 -0.69274493 -384.23631 0 901500 -384.23631 -384.23631 -0.049904291 -0.26373169 0.021150859 0.092867957 -384.23631 0 901600 -384.23631 -384.23631 -0.0087413985 -0.012067215 -0.0075142185 -0.0066427621 -384.23631 0 901700 -384.23631 -384.23631 -0.00098076471 -0.0014581203 0.00019677557 -0.0016809494 -384.23631 0 901800 -384.23631 -384.23631 -1.4723743e-06 3.8574823e-07 -3.9615511e-06 -8.4131999e-07 -384.23631 0 901865 -384.23631 -384.23631 4.3294586e-09 1.8530119e-08 7.6047178e-09 -1.3146461e-08 -384.23631 0 Loop time of 0.758898 on 1 procs for 791 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.805458833 -384.236311631 -384.236311631 Force two-norm initial, final = 13.4323 6.27144e-11 Force max component initial, final = 9.44094 2.26668e-11 Final line search alpha, max atom move = 1 2.26668e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67997 | 0.67997 | 0.67997 | 0.0 | 89.60 Neigh | 0.0094335 | 0.0094335 | 0.0094335 | 0.0 | 1.24 Comm | 0.014343 | 0.014343 | 0.014343 | 0.0 | 1.89 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.11 Other | | 0.05416 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901865 -383.21758 -383.21758 3956.3648 3551.9913 2847.5522 5469.5508 -383.21758 0 901900 -383.41442 -383.41442 234.71784 675.56136 -920.55596 949.14811 -383.41442 0 902000 -383.80379 -383.80379 129.22798 173.22045 255.51308 -41.049592 -383.80379 0 902100 -383.82365 -383.82365 3.8533575 3.8128269 23.48913 -15.741884 -383.82365 0 902200 -383.8238 -383.8238 0.034509238 0.025144815 0.030557142 0.047825755 -383.8238 0 902300 -383.8238 -383.8238 2.8456211e-05 3.5036352e-05 -3.6468955e-06 5.3979176e-05 -383.8238 0 902400 -383.8238 -383.8238 -2.8852326e-09 -2.6928159e-09 2.978336e-10 -6.2607155e-09 -383.8238 0 902464 -383.8238 -383.8238 1.660028e-09 2.4219067e-09 1.2420195e-09 1.3161579e-09 -383.8238 0 Loop time of 0.552278 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.217575059 -383.823798209 -383.823798209 Force two-norm initial, final = 8.88056 4.91986e-12 Force max component initial, final = 6.70414 3.00448e-12 Final line search alpha, max atom move = 1 3.00448e-12 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48722 | 0.48722 | 0.48722 | 0.0 | 88.22 Neigh | 0.013572 | 0.013572 | 0.013572 | 0.0 | 2.46 Comm | 0.011173 | 0.011173 | 0.011173 | 0.0 | 2.02 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.13 Other | | 0.0395 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15036 ave 15036 max 15036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15036 Ave neighs/atom = 129.621 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902464 -383.23074 -383.23074 2834.6747 1960.37 1712.3242 4831.3299 -383.23074 0 902500 -383.35855 -383.35855 -45.065298 7.5255335 72.001223 -214.72265 -383.35855 0 902600 -383.38594 -383.38594 25.25815 85.264707 -42.001806 32.511548 -383.38594 0 902700 -383.3865 -383.3865 0.022641811 3.8279088 1.6594375 -5.4194208 -383.3865 0 902800 -383.38651 -383.38651 2.2893698 3.7658084 2.4670605 0.63524054 -383.38651 0 902900 -383.38651 -383.38651 -0.096219341 -0.12734864 -0.089550885 -0.071758502 -383.38651 0 903000 -383.38651 -383.38651 -0.0031726658 -0.0026741038 -0.0035913802 -0.0032525134 -383.38651 0 903100 -383.38651 -383.38651 -8.13471e-05 -0.00012602156 -0.00013026831 1.2248576e-05 -383.38651 0 903121 -383.38651 -383.38651 0.00031593247 0.0002593571 0.00032075763 0.00036768268 -383.38651 0 Loop time of 0.593583 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.230739557 -383.386505568 -383.386505568 Force two-norm initial, final = 6.90107 7.31375e-07 Force max component initial, final = 5.99775 4.55989e-07 Final line search alpha, max atom move = 1 4.55989e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53609 | 0.53609 | 0.53609 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011795 | 0.011795 | 0.011795 | 0.0 | 1.99 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.13 Other | | 0.04479 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15024 ave 15024 max 15024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15024 Ave neighs/atom = 129.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903121 -382.60593 -382.60593 3126.6614 3578.447 1132.6179 4668.9193 -382.60593 0 903200 -382.82556 -382.82556 -28.142988 -167.38522 135.43682 -52.480557 -382.82556 0 903300 -382.83538 -382.83538 -46.395406 -74.937401 -28.516287 -35.732529 -382.83538 0 903400 -382.83541 -382.83541 0.69269413 1.5945276 1.1726062 -0.68905139 -382.83541 0 903500 -382.83541 -382.83541 -0.00192628 -0.004841461 0.0012865689 -0.002223948 -382.83541 0 903600 -382.83541 -382.83541 -2.2806914e-05 0.0001116727 -0.00037693963 0.00019684619 -382.83541 0 903700 -382.83541 -382.83541 -3.018437e-08 -1.131728e-07 2.0565069e-07 -1.83031e-07 -382.83541 0 903759 -382.83541 -382.83541 -3.053859e-08 -3.4241764e-08 -2.7233383e-08 -3.0140623e-08 -382.83541 0 Loop time of 0.605145 on 1 procs for 638 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.605931065 -382.835405563 -382.835405563 Force two-norm initial, final = 7.54521 6.76859e-11 Force max component initial, final = 5.82465 4.29728e-11 Final line search alpha, max atom move = 1 4.29728e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53192 | 0.53192 | 0.53192 | 0.0 | 87.90 Neigh | 0.011001 | 0.011001 | 0.011001 | 0.0 | 1.82 Comm | 0.012428 | 0.012428 | 0.012428 | 0.0 | 2.05 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.12 Other | | 0.04897 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903759 -381.85147 -381.85147 2774.7441 3875.9717 453.98205 3994.2785 -381.85147 0 903800 -382.08502 -382.08502 84.381482 -6.7130947 -582.08951 841.94705 -382.08502 0 903900 -382.13141 -382.13141 -13.153741 -120.56894 114.60402 -33.496308 -382.13141 0 904000 -382.13233 -382.13233 5.701983 5.7953261 16.713318 -5.4026953 -382.13233 0 904100 -382.13233 -382.13233 0.3140925 -0.081351403 0.85010033 0.17352859 -382.13233 0 904200 -382.13233 -382.13233 0.0025535945 0.032526221 -0.0054745634 -0.019390874 -382.13233 0 904300 -382.13233 -382.13233 0.00070554305 0.0022645889 -0.0022529996 0.0021050399 -382.13233 0 904400 -382.13233 -382.13233 0.00070625648 -0.00032056977 0.0011314847 0.0013078545 -382.13233 0 904466 -382.13233 -382.13233 -2.3848183e-06 5.6440662e-06 -1.4092386e-05 1.2938646e-06 -382.13233 0 Loop time of 0.653505 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.851471171 -382.132330465 -382.132330465 Force two-norm initial, final = 7.18009 1.53515e-07 Force max component initial, final = 5.01466 5.19358e-08 Final line search alpha, max atom move = 1 5.19358e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57455 | 0.57455 | 0.57455 | 0.0 | 87.92 Neigh | 0.017029 | 0.017029 | 0.017029 | 0.0 | 2.61 Comm | 0.013566 | 0.013566 | 0.013566 | 0.0 | 2.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.12 Other | | 0.04746 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904466 -381.05412 -381.05412 2578.7925 3927.723 28.992587 3779.662 -381.05412 0 904500 -381.29985 -381.29985 -169.32636 -290.499 -218.0756 0.59552016 -381.29985 0 904600 -381.32818 -381.32818 38.414914 89.696987 99.782068 -74.234313 -381.32818 0 904700 -381.32868 -381.32868 -0.73672331 -4.3180096 -3.194097 5.3019367 -381.32868 0 904800 -381.32868 -381.32868 0.021418604 0.058558055 -0.11190686 0.11760462 -381.32868 0 904900 -381.32868 -381.32868 7.8152254e-05 -0.0008115639 0.00076317934 0.00028284132 -381.32868 0 904954 -381.32868 -381.32868 -9.9181144e-06 -5.8566664e-05 -5.6485286e-06 3.446085e-05 -381.32868 0 Loop time of 0.435425 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.054123122 -381.328683735 -381.328683735 Force two-norm initial, final = 7.18854 8.90736e-08 Force max component initial, final = 4.96342 7.43709e-08 Final line search alpha, max atom move = 1 7.43709e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39287 | 0.39287 | 0.39287 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088947 | 0.0088947 | 0.0088947 | 0.0 | 2.04 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.12 Other | | 0.03299 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14900 Ave neighs/atom = 128.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904954 -380.28643 -380.28643 2398.1691 2771.2776 96.576311 4326.6533 -380.28643 0 905000 -380.5743 -380.5743 42.972908 -261.48604 283.37077 107.03399 -380.5743 0 905100 -380.59896 -380.59896 -4.8641752 -53.542928 -106.68849 145.63889 -380.59896 0 905200 -380.60084 -380.60084 3.7441186 0.99835633 5.932379 4.3016205 -380.60084 0 905300 -380.60087 -380.60087 0.30774305 -0.68893975 0.86018393 0.75198498 -380.60087 0 905400 -380.60087 -380.60087 0.037148556 0.058870235 -0.046953469 0.099528901 -380.60087 0 905500 -380.60087 -380.60087 0.01612103 0.035726215 0.034939119 -0.022302244 -380.60087 0 905533 -380.60087 -380.60087 -0.0090418895 -0.0088326261 0.00017793601 -0.018470978 -380.60087 0 Loop time of 0.536432 on 1 procs for 579 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.286431873 -380.600873315 -380.600873315 Force two-norm initial, final = 6.98745 2.62811e-05 Force max component initial, final = 5.49774 2.34901e-05 Final line search alpha, max atom move = 1 2.34901e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48577 | 0.48577 | 0.48577 | 0.0 | 90.56 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.13 Comm | 0.010333 | 0.010333 | 0.010333 | 0.0 | 1.93 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.0389 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905533 -379.87762 -379.87762 1997.7251 2352.6057 -216.95932 3857.5291 -379.87762 0 905600 -380.10519 -380.10519 -124.1488 -279.54983 -142.10977 49.213206 -380.10519 0 905700 -380.11301 -380.11301 -0.41318887 8.0890942 12.592515 -21.921175 -380.11301 0 905800 -380.11302 -380.11302 0.4389072 -0.48716181 1.6339818 0.16990156 -380.11302 0 905900 -380.11302 -380.11302 -0.056295255 0.55325201 -0.83832484 0.11618707 -380.11302 0 906000 -380.11302 -380.11302 6.0692116e-05 3.942631e-05 0.00026772081 -0.00012507077 -380.11302 0 906100 -380.11302 -380.11302 4.07175e-06 4.8701385e-06 4.8701657e-06 2.4749459e-06 -380.11302 0 906200 -380.11302 -380.11302 1.5357552e-08 -5.4504976e-09 4.6450839e-08 5.0723143e-09 -380.11302 0 906207 -380.11302 -380.11302 -1.4806438e-09 -3.647635e-09 2.4651748e-09 -3.2594711e-09 -380.11302 0 Loop time of 0.606822 on 1 procs for 674 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.877623776 -380.113015516 -380.113015516 Force two-norm initial, final = 6.23264 1.21519e-11 Force max component initial, final = 4.93149 4.68248e-12 Final line search alpha, max atom move = 1 4.68248e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54799 | 0.54799 | 0.54799 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012275 | 0.012275 | 0.012275 | 0.0 | 2.02 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.13 Other | | 0.04566 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906207 -379.64182 -379.64182 912.15542 460.7356 -369.11147 2644.8421 -379.64182 0 906300 -379.81095 -379.81095 -31.125526 149.47454 -174.83897 -68.012148 -379.81095 0 906400 -379.81314 -379.81314 -6.5621287 7.6991548 -21.257211 -6.1283303 -379.81314 0 906500 -379.81315 -379.81315 0.44826734 0.50405165 0.37734597 0.46340439 -379.81315 0 906600 -379.81315 -379.81315 -5.37842e-07 -3.3131579e-06 2.2803661e-05 -2.1104029e-05 -379.81315 0 906645 -379.81315 -379.81315 3.2668461e-08 2.7345265e-08 7.4853115e-08 -4.1929981e-09 -379.81315 0 Loop time of 0.395834 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.641822686 -379.813147573 -379.813147573 Force two-norm initial, final = 4.03132 1.03679e-10 Force max component initial, final = 3.39809 9.64491e-11 Final line search alpha, max atom move = 1 9.64491e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35861 | 0.35861 | 0.35861 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076602 | 0.0076602 | 0.0076602 | 0.0 | 1.94 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.12 Other | | 0.02903 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906645 -379.56587 -379.56587 377.26777 -209.18337 -351.40531 1692.392 -379.56587 0 906700 -379.74814 -379.74814 -67.724454 2.1622628 -91.21383 -114.12179 -379.74814 0 906800 -379.76 -379.76 5.2848507 1.5801662 18.017135 -3.7427491 -379.76 0 906900 -379.76182 -379.76182 -3.5107209 -5.7500533 -4.0320019 -0.75010746 -379.76182 0 907000 -379.76183 -379.76183 0.054949444 0.074828046 0.05355292 0.036467366 -379.76183 0 907100 -379.76183 -379.76183 0.0066373613 0.014529753 0.018369846 -0.012987515 -379.76183 0 907200 -379.76183 -379.76183 0.0025610231 -0.0029994827 0.0027726613 0.0079098908 -379.76183 0 907300 -379.76183 -379.76183 0.0024044087 0.0041450485 -0.0011799198 0.0042480975 -379.76183 0 907400 -379.76183 -379.76183 1.463745e-05 1.4126928e-05 1.4778901e-05 1.5006522e-05 -379.76183 0 907500 -379.76183 -379.76183 -6.4284419e-09 -6.5492642e-10 1.5734593e-09 -2.0203859e-08 -379.76183 0 907521 -379.76183 -379.76183 1.597881e-09 7.7270026e-10 2.2846637e-08 -1.8825694e-08 -379.76183 0 Loop time of 0.799052 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.565865727 -379.761825558 -379.761825558 Force two-norm initial, final = 2.94322 3.85809e-11 Force max component initial, final = 2.18159 2.95125e-11 Final line search alpha, max atom move = 1 2.95125e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72184 | 0.72184 | 0.72184 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015745 | 0.015745 | 0.015745 | 0.0 | 1.97 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.12 Other | | 0.06034 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907521 -379.76043 -379.76043 -552.29652 -879.46561 -904.93345 127.50951 -379.76043 0 907600 -379.907 -379.907 4.0399623 -13.982474 26.790786 -0.6884252 -379.907 0 907700 -379.90767 -379.90767 -2.4713123 -9.5168328 7.7304994 -5.6276035 -379.90767 0 907800 -379.90768 -379.90768 0.0097858728 -0.038770451 -0.025935106 0.094063176 -379.90768 0 907900 -379.90768 -379.90768 -4.503907e-05 -3.8571896e-05 -0.00011927861 2.27333e-05 -379.90768 0 907999 -379.90768 -379.90768 -1.3274663e-09 1.9364888e-09 -9.2852037e-09 3.366316e-09 -379.90768 0 Loop time of 0.430023 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.760426448 -379.907676778 -379.907676778 Force two-norm initial, final = 2.2923 1.79983e-11 Force max component initial, final = 1.16997 1.19958e-11 Final line search alpha, max atom move = 1 1.19958e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38832 | 0.38832 | 0.38832 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085692 | 0.0085692 | 0.0085692 | 0.0 | 1.99 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.13 Other | | 0.0325 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907999 -380.03599 -380.03599 -1446.6768 -1917.3736 -1449.7756 -972.88111 -380.03599 0 908000 -380.03844 -380.03844 236.75555 7.9294131 230.49002 471.84722 -380.03844 0 908100 -380.19837 -380.19837 12.063343 36.736457 -14.458921 13.912494 -380.19837 0 908200 -380.19932 -380.19932 -5.4678917 -5.6472804 -7.2722835 -3.4841112 -380.19932 0 908300 -380.19934 -380.19934 -1.8681584 0.060405886 -3.9571988 -1.7076822 -380.19934 0 908400 -380.19934 -380.19934 0.10242543 0.33060874 -0.15776986 0.13443741 -380.19934 0 908500 -380.19934 -380.19934 0.010348093 0.0074408055 0.010661266 0.012942208 -380.19934 0 908600 -380.19934 -380.19934 0.00056356513 0.00041818633 -0.00087359107 0.0021461001 -380.19934 0 908700 -380.19934 -380.19934 0.00054832441 0.0010116383 0.00022436408 0.00040897084 -380.19934 0 908737 -380.19934 -380.19934 -8.2036589e-06 -1.5395031e-05 -5.0168863e-06 -4.1990597e-06 -380.19934 0 Loop time of 0.64924 on 1 procs for 738 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.035985195 -380.199344806 -380.199344806 Force two-norm initial, final = 3.62205 2.23344e-08 Force max component initial, final = 2.47738 1.98366e-08 Final line search alpha, max atom move = 1 1.98366e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58591 | 0.58591 | 0.58591 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013175 | 0.013175 | 0.013175 | 0.0 | 2.03 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.12 Other | | 0.04923 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908737 -380.4394 -380.4394 -1618.5947 -1900.2847 -1652.5717 -1302.9277 -380.4394 0 908800 -380.61087 -380.61087 -236.05804 -495.30602 -64.406881 -148.46122 -380.61087 0 908900 -380.61926 -380.61926 -1.2457255 -0.98501117 0.14600114 -2.8981666 -380.61926 0 909000 -380.61927 -380.61927 0.020402929 0.016247958 0.049013506 -0.0040526763 -380.61927 0 909100 -380.61927 -380.61927 1.0669631e-05 0.00047786792 -0.0003746344 -7.1224628e-05 -380.61927 0 909200 -380.61927 -380.61927 5.0722733e-09 -2.948537e-08 1.7439882e-08 2.7262307e-08 -380.61927 0 909294 -380.61927 -380.61927 2.7891358e-09 1.6393251e-09 5.3694935e-09 1.3585887e-09 -380.61927 0 Loop time of 0.502943 on 1 procs for 557 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.439399256 -380.619265458 -380.619265458 Force two-norm initial, final = 3.84047 8.69078e-12 Force max component initial, final = 2.44663 6.88166e-12 Final line search alpha, max atom move = 1 6.88166e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45481 | 0.45481 | 0.45481 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098584 | 0.0098584 | 0.0098584 | 0.0 | 1.96 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.12 Other | | 0.03756 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909294 -380.88219 -380.88219 -1931.6532 -2309.0256 -1963.4992 -1522.4349 -380.88219 0 909300 -380.98227 -380.98227 279.65573 304.64828 239.04073 295.27818 -380.98227 0 909400 -381.10653 -381.10653 179.77724 173.64963 -27.233827 392.91593 -381.10653 0 909500 -381.13267 -381.13267 -11.213209 -122.57945 86.03398 2.9058429 -381.13267 0 909600 -381.13294 -381.13294 -0.58067713 3.0011566 1.0936649 -5.8368529 -381.13294 0 909700 -381.13295 -381.13295 -0.09592148 1.2657836 -0.89921989 -0.65432819 -381.13295 0 909800 -381.13295 -381.13295 -0.11992869 -0.20633722 -0.057076237 -0.096372618 -381.13295 0 909900 -381.13295 -381.13295 0.0099386126 -0.0044917467 0.0050553492 0.029252235 -381.13295 0 910000 -381.13295 -381.13295 0.054823321 0.05720603 0.050161818 0.057102115 -381.13295 0 910063 -381.13295 -381.13295 -3.9199667e-06 2.3691893e-05 -1.4935412e-05 -2.051638e-05 -381.13295 0 Loop time of 0.723623 on 1 procs for 769 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.882186174 -381.132946817 -381.132946817 Force two-norm initial, final = 4.45583 4.48737e-08 Force max component initial, final = 2.95905 3.0102e-08 Final line search alpha, max atom move = 1 3.0102e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62863 | 0.62863 | 0.62863 | 0.0 | 86.87 Neigh | 0.019126 | 0.019126 | 0.019126 | 0.0 | 2.64 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 2.10 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.12 Other | | 0.0596 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14984 ave 14984 max 14984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14984 Ave neighs/atom = 129.172 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910063 -381.46442 -381.46442 -2389.9078 -3354.5901 -2147.9849 -1667.1483 -381.46442 0 910100 -381.67403 -381.67403 -1000.3443 -2022.9763 -201.30052 -776.75617 -381.67403 0 910200 -384.51264 -384.51264 595.14147 561.87825 127.53196 1096.0142 -384.51264 0 910300 -384.58215 -384.58215 -3.670433 8.8195204 -21.686852 1.856033 -384.58215 0 910400 -384.58245 -384.58245 0.14712919 0.77595514 -0.018969768 -0.3155978 -384.58245 0 910500 -384.58245 -384.58245 -0.12454597 -0.26632394 0.010739964 -0.11805393 -384.58245 0 910600 -384.58245 -384.58245 -0.027917758 -0.0062935486 -0.019245944 -0.058213781 -384.58245 0 910669 -384.58245 -384.58245 0.011013487 0.0072986774 -0.0039733233 0.029715108 -384.58245 0 Loop time of 0.570344 on 1 procs for 606 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.46442009 -384.582454052 -384.582454052 Force two-norm initial, final = 5.54507 4.00022e-05 Force max component initial, final = 4.2655 3.77674e-05 Final line search alpha, max atom move = 1 3.77674e-05 Iterations, force evaluations = 606 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51171 | 0.51171 | 0.51171 | 0.0 | 89.72 Neigh | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.28 Comm | 0.011052 | 0.011052 | 0.011052 | 0.0 | 1.94 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.12 Other | | 0.04519 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15212 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15212 Ave neighs/atom = 131.138 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910669 -384.687 -384.687 -1193.7333 -1560.8357 -1291.6706 -728.69374 -384.687 0 910700 -384.75023 -384.75023 319.48276 201.5433 431.41256 325.49241 -384.75023 0 910800 -384.75783 -384.75783 2.3934626 9.6740009 -5.1047665 2.6111534 -384.75783 0 910900 -384.75786 -384.75786 0.57945567 0.55172946 0.64568454 0.54095301 -384.75786 0 911000 -384.75786 -384.75786 0.0053228945 0.0076509364 0.0036607204 0.0046570267 -384.75786 0 911100 -384.75786 -384.75786 -1.1105475e-09 -5.2192011e-11 -1.1370627e-09 -2.1423877e-09 -384.75786 0 911159 -384.75786 -384.75786 1.0450193e-10 -1.3828862e-09 6.1419375e-10 1.0821982e-09 -384.75786 0 Loop time of 0.45221 on 1 procs for 490 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.687004454 -384.757858388 -384.757858388 Force two-norm initial, final = 2.7626 2.70698e-12 Force max component initial, final = 1.93163 1.71122e-12 Final line search alpha, max atom move = 1 1.71122e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40932 | 0.40932 | 0.40932 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088298 | 0.0088298 | 0.0088298 | 0.0 | 1.95 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.11 Other | | 0.03345 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911159 -384.75251 -384.75251 169.2531 -169.12748 224.22788 452.65888 -384.75251 0 911200 -384.75385 -384.75385 -2.3931208 -29.043225 -3.7292612 25.593124 -384.75385 0 911300 -384.7539 -384.7539 0.008523034 0.31723552 0.58855254 -0.88021896 -384.7539 0 911400 -384.7539 -384.7539 2.9392748e-05 1.8892542e-05 2.9661625e-05 3.9624078e-05 -384.7539 0 911467 -384.7539 -384.7539 -1.1400307e-07 -4.4280212e-07 9.8791761e-08 2.0011522e-09 -384.7539 0 Loop time of 0.286401 on 1 procs for 308 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.752512605 -384.753895851 -384.753895851 Force two-norm initial, final = 0.667858 9.21758e-10 Force max component initial, final = 0.55944 5.47621e-10 Final line search alpha, max atom move = 1 5.47621e-10 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25616 | 0.25616 | 0.25616 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085185 | 0.0085185 | 0.0085185 | 0.0 | 2.97 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.12 Other | | 0.02133 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911467 -384.77496 -384.77496 -883.96774 -1003.1302 -712.30003 -936.473 -384.77496 0 911500 -384.81871 -384.81871 -36.531754 -66.697177 -111.36166 68.463573 -384.81871 0 911600 -384.82363 -384.82363 19.4358 20.953925 8.9055759 28.447899 -384.82363 0 911700 -384.82366 -384.82366 -0.33750174 0.13081109 -0.49851455 -0.64480176 -384.82366 0 911800 -384.82366 -384.82366 -0.1063138 -0.017797151 -0.29628881 -0.0048554344 -384.82366 0 911900 -384.82366 -384.82366 3.1956664e-06 -2.4135708e-06 2.3539925e-05 -1.1539355e-05 -384.82366 0 912000 -384.82366 -384.82366 -6.1408991e-09 -1.8351287e-09 -1.7452835e-08 8.6526664e-10 -384.82366 0 912047 -384.82366 -384.82366 -5.0699372e-09 -1.9098043e-09 4.8608307e-10 -1.378609e-08 -384.82366 0 Loop time of 0.524823 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.774961298 -384.823662255 -384.823662255 Force two-norm initial, final = 2.00306 1.74284e-11 Force max component initial, final = 1.24022 1.70248e-11 Final line search alpha, max atom move = 1 1.70248e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4742 | 0.4742 | 0.4742 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010427 | 0.010427 | 0.010427 | 0.0 | 1.99 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.12 Other | | 0.03946 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912047 -384.86064 -384.86064 -989.75891 -1165.7751 -504.4601 -1299.0416 -384.86064 0 912100 -384.92921 -384.92921 -16.58081 13.195709 -59.815118 -3.1230214 -384.92921 0 912200 -384.93108 -384.93108 -4.1373587 -9.900071 1.3041239 -3.8161289 -384.93108 0 912300 -384.93109 -384.93109 -0.62026068 -1.1722817 -0.10540408 -0.58309626 -384.93109 0 912400 -384.93109 -384.93109 0.045080187 -0.069433218 0.30290588 -0.098232107 -384.93109 0 912452 -384.93109 -384.93109 -0.0051809804 -0.0039598352 -0.005718585 -0.0058645209 -384.93109 0 Loop time of 0.372885 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.860639496 -384.931089781 -384.931089781 Force two-norm initial, final = 2.33934 1.14121e-05 Force max component initial, final = 1.60396 7.23427e-06 Final line search alpha, max atom move = 1 7.23427e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33844 | 0.33844 | 0.33844 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070992 | 0.0070992 | 0.0070992 | 0.0 | 1.90 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.12 Other | | 0.02684 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912452 -385.05177 -385.05177 400.8097 857.45864 237.64305 107.32742 -385.05177 0 912500 -385.10048 -385.10048 -367.64849 -582.72702 -532.23844 12.019984 -385.10048 0 912600 -385.10457 -385.10457 -0.26599718 -0.15374322 -0.081818909 -0.56242942 -385.10457 0 912700 -385.10457 -385.10457 -0.17654177 -0.25124193 -0.51918964 0.24080626 -385.10457 0 912800 -385.10457 -385.10457 -0.13057546 0.2261667 -0.23433851 -0.38355457 -385.10457 0 912900 -385.10457 -385.10457 -2.3001931e-05 8.8868359e-05 5.1724799e-05 -0.00020959895 -385.10457 0 913000 -385.10457 -385.10457 -1.0116997e-07 4.0666191e-07 3.7950979e-07 -1.0896816e-06 -385.10457 0 913100 -385.10457 -385.10457 8.5433692e-10 -3.2263114e-09 4.0675676e-09 1.7217546e-09 -385.10457 0 913131 -385.10457 -385.10457 2.7186362e-09 2.1278678e-09 5.4098781e-09 6.1816258e-10 -385.10457 0 Loop time of 0.623028 on 1 procs for 679 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.05176871 -385.104574526 -385.104574526 Force two-norm initial, final = 1.26551 7.62796e-12 Force max component initial, final = 1.05785 6.68079e-12 Final line search alpha, max atom move = 1 6.68079e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56324 | 0.56324 | 0.56324 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012368 | 0.012368 | 0.012368 | 0.0 | 1.99 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.13 Other | | 0.0465 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913131 -385.23478 -385.23478 -989.03709 -856.0851 -235.10595 -1875.9202 -385.23478 0 913200 -385.28564 -385.28564 -5.7198499 -61.329968 -58.542392 102.71281 -385.28564 0 913300 -385.28597 -385.28597 -0.065142888 -0.35661096 0.50685255 -0.34567025 -385.28597 0 913400 -385.28597 -385.28597 -0.017905368 -0.025193549 -0.024460016 -0.0040625387 -385.28597 0 913500 -385.28597 -385.28597 7.5391063e-05 0.00033229835 -3.0884827e-05 -7.5240337e-05 -385.28597 0 913600 -385.28597 -385.28597 -1.7897029e-09 2.1967598e-08 -1.5232647e-08 -1.210406e-08 -385.28597 0 913621 -385.28597 -385.28597 1.8135717e-09 -2.7785192e-09 -8.0014708e-09 1.6220705e-08 -385.28597 0 Loop time of 0.452509 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.234777704 -385.285970575 -385.285970575 Force two-norm initial, final = 2.63736 2.43427e-11 Force max component initial, final = 2.31596 2.00264e-11 Final line search alpha, max atom move = 1 2.00264e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40913 | 0.40913 | 0.40913 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087519 | 0.0087519 | 0.0087519 | 0.0 | 1.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.13 Other | | 0.03394 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913621 -385.38566 -385.38566 148.56682 1772.6168 139.64345 -1466.5598 -385.38566 0 913700 -385.42028 -385.42028 7.455935 9.8062126 18.073592 -5.5119994 -385.42028 0 913800 -385.42031 -385.42031 -0.48812578 -1.3384675 -0.13803687 0.012127035 -385.42031 0 913900 -385.42031 -385.42031 -0.17413752 -0.37530455 0.022823992 -0.16993199 -385.42031 0 914000 -385.42031 -385.42031 -0.0045940819 -0.0043680003 -0.0083458059 -0.0010684396 -385.42031 0 914070 -385.42031 -385.42031 0.019095377 0.0072574446 0.022648138 0.027380548 -385.42031 0 Loop time of 0.401404 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.385660453 -385.420314368 -385.420314368 Force two-norm initial, final = 2.87764 4.48986e-05 Force max component initial, final = 2.18511 3.383e-05 Final line search alpha, max atom move = 1 3.383e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36278 | 0.36278 | 0.36278 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081539 | 0.0081539 | 0.0081539 | 0.0 | 2.03 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.12 Other | | 0.02992 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914070 -385.14504 -385.14504 954.92304 4231.2823 -579.93079 -786.58238 -385.14504 0 914100 -385.17382 -385.17382 -4.0748635 -2.8066788 3.1945506 -12.612462 -385.17382 0 914200 -385.17404 -385.17404 -0.93478523 -1.4722101 -3.224051 1.8919054 -385.17404 0 914300 -385.17404 -385.17404 -0.00031902845 -0.0028785747 0.0016891359 0.00023235344 -385.17404 0 914382 -385.17404 -385.17404 1.8104108e-07 1.2497728e-07 3.0509044e-07 1.1305551e-07 -385.17404 0 Loop time of 0.279342 on 1 procs for 312 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.145040781 -385.174041779 -385.174041779 Force two-norm initial, final = 5.36303 1.23963e-09 Force max component initial, final = 5.21308 3.76663e-10 Final line search alpha, max atom move = 1 3.76663e-10 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25329 | 0.25329 | 0.25329 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005316 | 0.005316 | 0.005316 | 0.0 | 1.90 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.11 Other | | 0.02036 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914382 -384.0111 -384.0111 1617.7525 7039.7133 -824.2405 -1362.2153 -384.0111 0 914400 -384.15051 -384.15051 -1056.6467 -516.68208 -2096.979 -556.27913 -384.15051 0 914500 -384.6268 -384.6268 -258.83336 -434.36864 -467.55515 125.4237 -384.6268 0 914600 -384.65447 -384.65447 -20.864782 14.540976 -23.064638 -54.070684 -384.65447 0 914700 -384.65587 -384.65587 0.24033421 0.36463136 0.13967652 0.21669476 -384.65587 0 914800 -384.65587 -384.65587 0.00020215224 0.0039266571 -0.0023869939 -0.00093320654 -384.65587 0 914900 -384.65587 -384.65587 8.5235135e-07 1.9407005e-06 1.4545342e-06 -8.3818065e-07 -384.65587 0 914998 -384.65587 -384.65587 1.5742836e-09 1.3924963e-09 1.5084845e-09 1.8218701e-09 -384.65587 0 Loop time of 0.581333 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.011095941 -384.65587484 -384.65587484 Force two-norm initial, final = 8.92302 3.72592e-12 Force max component initial, final = 8.67877 2.2636e-12 Final line search alpha, max atom move = 1 2.2636e-12 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52682 | 0.52682 | 0.52682 | 0.0 | 90.62 Neigh | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.07 Comm | 0.010967 | 0.010967 | 0.010967 | 0.0 | 1.89 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.12 Other | | 0.04235 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15252 ave 15252 max 15252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15252 Ave neighs/atom = 131.483 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914998 -382.40621 -382.40621 3936.481 11293.47 -1063.5568 1579.5297 -382.40621 0 915000 -382.47772 -382.47772 6.5966351 -425.33787 650.9007 -205.77293 -382.47772 0 915100 -383.3817 -383.3817 -448.80676 -453.51208 -287.7949 -605.11331 -383.3817 0 915200 -383.39255 -383.39255 -0.42023679 -0.33760325 -0.78534865 -0.13775846 -383.39255 0 915300 -383.39255 -383.39255 0.046025849 0.16846382 0.095539865 -0.12592614 -383.39255 0 915400 -383.39255 -383.39255 -0.0033744082 -0.0044653743 -0.002336497 -0.0033213532 -383.39255 0 915463 -383.39255 -383.39255 0.00016223896 0.00056595293 -0.00010195908 2.2723041e-05 -383.39255 0 Loop time of 0.459703 on 1 procs for 465 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.406210948 -383.392548538 -383.392548538 Force two-norm initial, final = 14.2072 8.457e-07 Force max component initial, final = 13.7786 6.97273e-07 Final line search alpha, max atom move = 1 6.97273e-07 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40135 | 0.40135 | 0.40135 | 0.0 | 87.31 Neigh | 0.01501 | 0.01501 | 0.01501 | 0.0 | 3.27 Comm | 0.0099261 | 0.0099261 | 0.0099261 | 0.0 | 2.16 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.11 Other | | 0.03283 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915463 -381.37521 -381.37521 4307.5721 7854.598 -1105.0108 6173.129 -381.37521 0 915500 -382.26016 -382.26016 -342.06409 -307.43137 504.27564 -1223.0366 -382.26016 0 915600 -382.28002 -382.28002 -20.131159 -19.125006 -63.443686 22.175214 -382.28002 0 915700 -382.28019 -382.28019 0.24957791 -1.727401 11.624433 -9.148298 -382.28019 0 915800 -382.2802 -382.2802 0.010599624 -0.15227404 0.023089094 0.16098382 -382.2802 0 915900 -382.2802 -382.2802 0.0015301767 -0.00072362087 0.0028481874 0.0024659635 -382.2802 0 915941 -382.2802 -382.2802 -9.0438676e-05 -0.0023541422 0.0031901519 -0.0011073257 -382.2802 0 Loop time of 0.460008 on 1 procs for 478 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.375209131 -382.28020134 -382.28020134 Force two-norm initial, final = 12.9637 5.18029e-06 Force max component initial, final = 9.65626 3.95652e-06 Final line search alpha, max atom move = 1 3.95652e-06 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41047 | 0.41047 | 0.41047 | 0.0 | 89.23 Neigh | 0.0021307 | 0.0021307 | 0.0021307 | 0.0 | 0.46 Comm | 0.0090952 | 0.0090952 | 0.0090952 | 0.0 | 1.98 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.11 Other | | 0.0377 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915941 -380.82129 -380.82129 3251.1729 3508.0156 -865.08748 7110.5907 -380.82129 0 916000 -381.66589 -381.66589 142.21031 -239.55683 299.6682 366.51956 -381.66589 0 916100 -381.67399 -381.67399 -3.0166598 2.9878404 5.0130433 -17.050863 -381.67399 0 916200 -381.67432 -381.67432 0.65459095 4.6238686 -13.649082 10.988986 -381.67432 0 916300 -381.67432 -381.67432 -0.022745221 -0.038971109 0.10491344 -0.134178 -381.67432 0 916400 -381.67432 -381.67432 -0.0011186685 0.00046658658 0.00028844884 -0.0041110409 -381.67432 0 916500 -381.67432 -381.67432 -3.3807213e-05 -2.0171506e-05 -4.1549002e-05 -3.970113e-05 -381.67432 0 916600 -381.67432 -381.67432 -6.0203393e-09 -1.3239512e-07 -4.1187084e-08 1.5552118e-07 -381.67432 0 916616 -381.67432 -381.67432 -2.6283605e-08 -2.713717e-08 -2.3397786e-08 -2.8315859e-08 -381.67432 0 Loop time of 0.623981 on 1 procs for 675 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.82128506 -381.674318369 -381.674318369 Force two-norm initial, final = 10.5014 5.85142e-11 Force max component initial, final = 8.82185 3.49974e-11 Final line search alpha, max atom move = 1 3.49974e-11 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5638 | 0.5638 | 0.5638 | 0.0 | 90.36 Neigh | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.06 Comm | 0.012356 | 0.012356 | 0.012356 | 0.0 | 1.98 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.12 Other | | 0.04656 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916616 -381.15715 -381.15715 1889.5418 2157.2104 -734.64582 4246.0609 -381.15715 0 916700 -381.40702 -381.40702 -282.56759 -557.46668 -180.16206 -110.07404 -381.40702 0 916800 -381.453 -381.453 -3.9087849 246.12101 -229.47281 -28.374554 -381.453 0 916900 -381.46287 -381.46287 -10.339167 -20.829596 1.6799631 -11.867868 -381.46287 0 917000 -381.46291 -381.46291 -0.43067991 -0.37934363 -0.62526696 -0.28742914 -381.46291 0 917100 -381.46291 -381.46291 -0.11992714 -0.039114222 -0.19579867 -0.12486853 -381.46291 0 917200 -381.46291 -381.46291 -0.023110468 -0.058721206 -0.0037265298 -0.0068836696 -381.46291 0 917300 -381.46291 -381.46291 -0.0031038987 0.0043648173 -0.0077732358 -0.0059032775 -381.46291 0 917400 -381.46291 -381.46291 4.3630785e-05 -2.4861239e-05 9.896246e-05 5.6791134e-05 -381.46291 0 917500 -381.46291 -381.46291 1.3191933e-08 2.5423336e-08 5.0383773e-09 9.1140855e-09 -381.46291 0 917579 -381.46291 -381.46291 -1.8670365e-09 9.3933314e-10 -4.2175851e-09 -2.3228576e-09 -381.46291 0 Loop time of 0.909291 on 1 procs for 963 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.157150737 -381.462905433 -381.462905433 Force two-norm initial, final = 6.37425 6.79536e-12 Force max component initial, final = 5.35032 5.36116e-12 Final line search alpha, max atom move = 1 5.36116e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80217 | 0.80217 | 0.80217 | 0.0 | 88.22 Neigh | 0.01962 | 0.01962 | 0.01962 | 0.0 | 2.16 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 2.04 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.12 Other | | 0.06765 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917579 -381.20946 -381.20946 902.27636 365.53034 -255.04847 2596.3472 -381.20946 0 917600 -381.29064 -381.29064 -207.48793 32.813803 -643.59078 -11.686804 -381.29064 0 917700 -381.30072 -381.30072 -58.044692 -67.684106 -52.555315 -53.894655 -381.30072 0 917800 -381.30084 -381.30084 -0.73280652 -0.12477681 -0.67206216 -1.4015806 -381.30084 0 917900 -381.30084 -381.30084 0.3495617 0.086441256 0.23800576 0.72423809 -381.30084 0 918000 -381.30084 -381.30084 0.0019499574 0.002295963 0.0019933537 0.0015605554 -381.30084 0 918041 -381.30084 -381.30084 -2.3757205e-06 2.6633756e-05 -3.8197372e-06 -2.994118e-05 -381.30084 0 Loop time of 0.418833 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.209459138 -381.300838088 -381.300838088 Force two-norm initial, final = 3.57473 5.16553e-08 Force max component initial, final = 3.30115 3.80776e-08 Final line search alpha, max atom move = 1 3.80776e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37902 | 0.37902 | 0.37902 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083766 | 0.0083766 | 0.0083766 | 0.0 | 2.00 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.03088 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918041 -381.09576 -381.09576 978.82471 470.00458 -88.281185 2554.7507 -381.09576 0 918100 -381.16006 -381.16006 -39.002875 -128.31422 38.987538 -27.681943 -381.16006 0 918200 -381.16113 -381.16113 1.0741679 -9.5740191 4.465246 8.3312769 -381.16113 0 918300 -381.16115 -381.16115 -0.43618156 -1.2867896 -1.2600907 1.2383356 -381.16115 0 918400 -381.16115 -381.16115 0.12148189 0.12396515 0.124481 0.11599952 -381.16115 0 918496 -381.16115 -381.16115 7.5833847e-05 4.6546749e-05 8.9790911e-05 9.1163881e-05 -381.16115 0 Loop time of 0.400575 on 1 procs for 455 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.09575878 -381.161146396 -381.161146396 Force two-norm initial, final = 3.47392 4.09006e-07 Force max component initial, final = 3.25896 1.16334e-07 Final line search alpha, max atom move = 1 1.16334e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36149 | 0.36149 | 0.36149 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080476 | 0.0080476 | 0.0080476 | 0.0 | 2.01 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.12 Other | | 0.03048 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918496 -381.03474 -381.03474 802.73746 366.52037 201.61159 1840.0804 -381.03474 0 918500 -381.04506 -381.04506 -989.39549 -347.26231 -2807.7303 186.80612 -381.04506 0 918600 -381.06748 -381.06748 -12.138459 -26.527758 -1.626741 -8.2608774 -381.06748 0 918700 -381.06751 -381.06751 0.026875073 0.039253064 0.17471612 -0.13334396 -381.06751 0 918800 -381.06751 -381.06751 -0.0084821439 -0.011132871 -0.007176066 -0.0071374951 -381.06751 0 918900 -381.06751 -381.06751 -5.628484e-08 -9.3015085e-05 0.00047350684 -0.00038066061 -381.06751 0 918910 -381.06751 -381.06751 -3.8986243e-06 -4.0245972e-06 -6.7423605e-06 -9.2891503e-07 -381.06751 0 Loop time of 0.371036 on 1 procs for 414 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.034739541 -381.067506616 -381.067506616 Force two-norm initial, final = 2.53253 1.28715e-08 Force max component initial, final = 2.3545 8.64433e-09 Final line search alpha, max atom move = 1 8.64433e-09 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33432 | 0.33432 | 0.33432 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074651 | 0.0074651 | 0.0074651 | 0.0 | 2.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.13 Other | | 0.02869 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918910 -380.99067 -380.99067 354.81995 174.44911 -0.65133056 890.66207 -380.99067 0 919000 -381.00096 -381.00096 -50.159557 -37.994853 -77.330858 -35.152961 -381.00096 0 919100 -381.00102 -381.00102 0.48075626 -0.57979697 2.3018063 -0.27974055 -381.00102 0 919200 -381.00102 -381.00102 -0.1635206 -0.16591832 -0.11154362 -0.21309984 -381.00102 0 919300 -381.00102 -381.00102 0.0021270542 0.0025789499 0.0012760237 0.0025261891 -381.00102 0 919400 -381.00102 -381.00102 -6.3276228e-08 3.9184054e-06 -2.6293533e-06 -1.4788808e-06 -381.00102 0 919402 -381.00102 -381.00102 1.2664487e-05 1.4076225e-05 1.6033973e-05 7.8832629e-06 -381.00102 0 Loop time of 0.434375 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.99067171 -381.001020632 -381.001020632 Force two-norm initial, final = 1.24889 2.92322e-08 Force max component initial, final = 1.14216 2.05821e-08 Final line search alpha, max atom move = 1 2.05821e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39181 | 0.39181 | 0.39181 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086865 | 0.0086865 | 0.0086865 | 0.0 | 2.00 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.12 Other | | 0.03327 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919402 -380.9279 -380.9279 412.86378 385.65185 120.70409 732.23541 -380.9279 0 919500 -380.93438 -380.93438 -3.1288059 -16.570978 19.281782 -12.097222 -380.93438 0 919600 -380.93445 -380.93445 -4.4087991 -1.827955 -6.5270898 -4.8713526 -380.93445 0 919700 -380.93446 -380.93446 0.23065458 -0.77518012 1.1628957 0.30424813 -380.93446 0 919800 -380.93446 -380.93446 -3.5701005e-06 -0.0080161194 -0.0097145567 0.017719966 -380.93446 0 919900 -380.93446 -380.93446 -1.232488e-07 2.5556257e-06 -3.5175899e-06 5.9221782e-07 -380.93446 0 920000 -380.93446 -380.93446 1.2277237e-08 1.3773772e-08 2.3522708e-08 -4.6476939e-10 -380.93446 0 920095 -380.93446 -380.93446 -1.2402635e-09 -9.8570166e-10 2.3766833e-09 -5.1117721e-09 -380.93446 0 Loop time of 0.620367 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.927904309 -380.934457024 -380.934457024 Force two-norm initial, final = 1.10847 8.04961e-12 Force max component initial, final = 0.939952 6.56317e-12 Final line search alpha, max atom move = 1 6.56317e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5589 | 0.5589 | 0.5589 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 2.05 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.12 Other | | 0.04786 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920095 -380.86469 -380.86469 360.30293 367.84817 270.70349 442.35713 -380.86469 0 920100 -380.86542 -380.86542 -341.03147 -431.89068 -462.76976 -128.43395 -380.86542 0 920200 -380.86747 -380.86747 14.741516 29.353987 31.414175 -16.543615 -380.86747 0 920300 -380.86752 -380.86752 -1.2478252 -1.8137583 -1.9226078 -0.0071096093 -380.86752 0 920400 -380.86752 -380.86752 -0.56295101 0.3617968 -1.2441397 -0.80651012 -380.86752 0 920500 -380.86752 -380.86752 0.0049112751 -0.0072011436 0.028101204 -0.0061662347 -380.86752 0 920600 -380.86752 -380.86752 1.1804903e-06 -2.005999e-06 2.2194213e-06 3.3280486e-06 -380.86752 0 920700 -380.86752 -380.86752 1.6655465e-08 -1.9317657e-08 4.3383339e-08 2.5900714e-08 -380.86752 0 920754 -380.86752 -380.86752 -1.5051102e-09 -4.4501405e-09 2.2280111e-09 -2.2932011e-09 -380.86752 0 Loop time of 0.58478 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.864685699 -380.867518835 -380.867518835 Force two-norm initial, final = 0.821783 7.47537e-12 Force max component initial, final = 0.568391 5.72191e-12 Final line search alpha, max atom move = 1 5.72191e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52735 | 0.52735 | 0.52735 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 2.03 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.13 Other | | 0.04472 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920754 -380.83351 -380.83351 462.0859 728.13014 333.30831 324.81925 -380.83351 0 920800 -380.83624 -380.83624 -3.2544062 -4.1967715 1.4766982 -7.0431452 -380.83624 0 920900 -380.83648 -380.83648 -0.19453524 -0.64964007 0.16833218 -0.10229782 -380.83648 0 921000 -380.83648 -380.83648 0.32270265 0.39158748 0.33167571 0.24484475 -380.83648 0 921037 -380.83648 -380.83648 0.00021874987 7.8076721e-05 0.00052868458 4.9488313e-05 -380.83648 0 Loop time of 0.253491 on 1 procs for 283 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.833510672 -380.836484226 -380.836484226 Force two-norm initial, final = 1.1234 1.74137e-06 Force max component initial, final = 0.936314 6.80342e-07 Final line search alpha, max atom move = 1 6.80342e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22796 | 0.22796 | 0.22796 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052168 | 0.0052168 | 0.0052168 | 0.0 | 2.06 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.12 Other | | 0.01996 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921037 -380.82056 -380.82056 51.141284 219.55859 298.5579 -364.69263 -380.82056 0 921100 -380.82872 -380.82872 1.4388074 2.6232734 1.5529026 0.14024626 -380.82872 0 921200 -380.82874 -380.82874 -0.25085267 -0.33695967 -0.13249741 -0.28310093 -380.82874 0 921300 -380.82874 -380.82874 0.024365046 0.037977816 0.034693302 0.00042402132 -380.82874 0 921400 -380.82874 -380.82874 0.0030057309 0.0020884745 0.0079123379 -0.00098361975 -380.82874 0 921500 -380.82874 -380.82874 -4.6481469e-08 -5.9576622e-08 -2.8410411e-08 -5.1457375e-08 -380.82874 0 921506 -380.82874 -380.82874 -4.7356107e-09 -3.6201274e-09 -1.0507022e-08 -7.9682775e-11 -380.82874 0 Loop time of 0.430834 on 1 procs for 469 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.820563794 -380.828740734 -380.828740734 Force two-norm initial, final = 0.751038 2.30866e-11 Force max component initial, final = 0.469274 1.35094e-11 Final line search alpha, max atom move = 1 1.35094e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38999 | 0.38999 | 0.38999 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083866 | 0.0083866 | 0.0083866 | 0.0 | 1.95 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.11 Other | | 0.03189 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921506 -380.82046 -380.82046 -409.86139 -85.366349 76.953875 -1221.1717 -380.82046 0 921600 -380.98969 -380.98969 -278.70397 -608.91705 -31.38339 -195.81147 -380.98969 0 921700 -381.01869 -381.01869 -56.282345 -94.096896 -36.550382 -38.199757 -381.01869 0 921800 -381.01908 -381.01908 2.0320038 8.9455331 -2.6099498 -0.2395719 -381.01908 0 921900 -381.0191 -381.0191 -0.41967355 -0.42551046 -0.57890145 -0.25460875 -381.0191 0 922000 -381.0191 -381.0191 0.026220622 0.008723287 0.02690039 0.043038187 -381.0191 0 922025 -381.0191 -381.0191 -0.0017595483 -0.0029557161 -1.7296148e-05 -0.0023056327 -381.0191 0 Loop time of 0.50939 on 1 procs for 519 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.820462977 -381.01909542 -381.01909542 Force two-norm initial, final = 1.65727 5.18533e-06 Force max component initial, final = 1.57045 3.75634e-06 Final line search alpha, max atom move = 1 3.75634e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42477 | 0.42477 | 0.42477 | 0.0 | 83.39 Neigh | 0.036261 | 0.036261 | 0.036261 | 0.0 | 7.12 Comm | 0.011624 | 0.011624 | 0.011624 | 0.0 | 2.28 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.03601 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2241 ave 2241 max 2241 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 90 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922025 -381.31425 -381.31425 -958.86583 -351.42475 -6.7104449 -2518.4623 -381.31425 0 922100 -381.39137 -381.39137 -14.183074 46.192217 -55.434017 -33.307423 -381.39137 0 922200 -381.39144 -381.39144 -3.1299699 -1.1918256 -6.4635022 -1.7345818 -381.39144 0 922300 -381.39145 -381.39145 -0.63324536 0.25189898 -0.33471028 -1.8169248 -381.39145 0 922400 -381.39145 -381.39145 -0.4277464 -0.71252059 0.065168245 -0.63588685 -381.39145 0 922500 -381.39145 -381.39145 0.00011343382 0.00087769304 0.001304365 -0.0018417566 -381.39145 0 922512 -381.39145 -381.39145 0.0022008027 0.002817365 0.0024010744 0.0013839686 -381.39145 0 Loop time of 0.455098 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.314253252 -381.391446638 -381.391446638 Force two-norm initial, final = 3.38691 5.44866e-06 Force max component initial, final = 3.20764 3.57705e-06 Final line search alpha, max atom move = 1 3.57705e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41177 | 0.41177 | 0.41177 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090144 | 0.0090144 | 0.0090144 | 0.0 | 1.98 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.12 Other | | 0.03369 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922512 -381.69619 -381.69619 -797.81154 -410.33651 175.67505 -2158.7732 -381.69619 0 922600 -381.77256 -381.77256 -0.084186285 -10.92645 5.4518427 5.2220484 -381.77256 0 922700 -381.77259 -381.77259 -1.1190461 -2.0874572 1.3232671 -2.5929481 -381.77259 0 922800 -381.77259 -381.77259 0.17899757 0.16897567 0.030086841 0.33793019 -381.77259 0 922900 -381.77259 -381.77259 -0.03133293 -0.042993154 0.010072565 -0.061078199 -381.77259 0 922966 -381.77259 -381.77259 6.534096e-05 0.00022177656 3.8814705e-05 -6.4568386e-05 -381.77259 0 Loop time of 0.419081 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.69618917 -381.772588546 -381.772588546 Force two-norm initial, final = 2.9744 3.59527e-07 Force max component initial, final = 2.74114 2.80935e-07 Final line search alpha, max atom move = 1 2.80935e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37784 | 0.37784 | 0.37784 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082922 | 0.0082922 | 0.0082922 | 0.0 | 1.98 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.12 Other | | 0.0324 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922966 -382.04887 -382.04887 -1294.5072 -1784.3348 78.144122 -2177.3309 -382.04887 0 923000 -382.16745 -382.16745 17.757951 -228.67932 645.62556 -363.67239 -382.16745 0 923100 -382.17586 -382.17586 20.029838 21.048566 -14.635466 53.676413 -382.17586 0 923200 -382.17599 -382.17599 12.733 3.0104041 9.1492461 26.03935 -382.17599 0 923300 -382.17599 -382.17599 0.0046889762 -0.089079491 0.17263886 -0.069492443 -382.17599 0 923381 -382.17599 -382.17599 -4.366695e-07 -0.00033444712 0.00016204817 0.00017108894 -382.17599 0 Loop time of 0.383756 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.048867764 -382.175994083 -382.175994083 Force two-norm initial, final = 3.73027 5.83477e-07 Force max component initial, final = 2.75777 4.21712e-07 Final line search alpha, max atom move = 1 4.21712e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34658 | 0.34658 | 0.34658 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076749 | 0.0076749 | 0.0076749 | 0.0 | 2.00 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.02897 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14960 ave 14960 max 14960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14960 Ave neighs/atom = 128.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923381 -382.50945 -382.50945 -1264.7684 -1443.3912 90.802452 -2441.7165 -382.50945 0 923400 -382.65501 -382.65501 -83.676988 -297.17268 -553.2423 599.38401 -382.65501 0 923500 -382.80867 -382.80867 -737.84075 -233.77491 -1744.7171 -235.03024 -382.80867 0 923600 -382.82936 -382.82936 7.6490819 2.3343906 12.375098 8.2377571 -382.82936 0 923700 -382.82939 -382.82939 -0.31569196 -0.39550924 0.175653 -0.72721964 -382.82939 0 923800 -382.8294 -382.8294 0.019013024 -0.065423605 0.13427173 -0.011809054 -382.8294 0 923900 -382.8294 -382.8294 -0.1014338 -0.14521155 -0.19688052 0.037790675 -382.8294 0 924000 -382.8294 -382.8294 0.0023897574 0.020020918 -0.037987349 0.025135704 -382.8294 0 924100 -382.8294 -382.8294 -0.0039371071 -0.019269773 0.018578636 -0.011120184 -382.8294 0 924176 -382.8294 -382.8294 -2.0072847e-06 -8.9063568e-06 3.3080637e-06 -4.2356106e-07 -382.8294 0 Loop time of 0.734121 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.509452061 -382.829395201 -382.829395201 Force two-norm initial, final = 3.73542 4.44365e-08 Force max component initial, final = 3.0755 1.10147e-08 Final line search alpha, max atom move = 1 1.10147e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6628 | 0.6628 | 0.6628 | 0.0 | 90.29 Neigh | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.29 Comm | 0.014445 | 0.014445 | 0.014445 | 0.0 | 1.97 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.12 Other | | 0.05376 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 15288 ave 15288 max 15288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15288 Ave neighs/atom = 131.793 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924176 -383.46198 -383.46198 -1902.9602 -2970.2357 133.73813 -2872.3831 -383.46198 0 924200 -383.76291 -383.76291 662.9154 188.17107 2645.5003 -844.92514 -383.76291 0 924300 -383.816 -383.816 71.546219 116.50269 18.35867 79.777301 -383.816 0 924400 -383.81653 -383.81653 -28.758849 -11.632817 -27.989193 -46.654535 -383.81653 0 924500 -383.81655 -383.81655 -0.066405746 0.083499209 -0.15783127 -0.12488518 -383.81655 0 924600 -383.81655 -383.81655 -1.7141588e-07 -4.4463768e-07 -2.8216899e-08 -4.1393065e-08 -383.81655 0 924601 -383.81655 -383.81655 2.8445981e-05 4.1372444e-05 1.5838957e-05 2.8126542e-05 -383.81655 0 Loop time of 0.410628 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.461984224 -383.816545533 -383.816545533 Force two-norm initial, final = 5.34262 6.50881e-08 Force max component initial, final = 3.6905 5.10049e-08 Final line search alpha, max atom move = 1 5.10049e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35333 | 0.35333 | 0.35333 | 0.0 | 86.05 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 4.48 Comm | 0.0087399 | 0.0087399 | 0.0087399 | 0.0 | 2.13 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.02955 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15204 ave 15204 max 15204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15204 Ave neighs/atom = 131.069 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924601 -384.46902 -384.46902 -2493.4036 -3995.8884 -146.88398 -3337.4385 -384.46902 0 924700 -384.94171 -384.94171 -30.735919 -105.92752 4.613037 9.1067279 -384.94171 0 924800 -384.94338 -384.94338 -2.7374149 -6.8457096 7.4462416 -8.8127766 -384.94338 0 924900 -384.94338 -384.94338 -0.10759243 0.27507226 -0.0508839 -0.54696565 -384.94338 0 925000 -384.94338 -384.94338 -3.1400566e-05 -4.6407287e-05 6.5261932e-05 -0.00011305634 -384.94338 0 925100 -384.94338 -384.94338 8.1223714e-08 5.8993574e-08 5.9759248e-08 1.2491832e-07 -384.94338 0 925200 -384.94338 -384.94338 -8.6057761e-10 -1.7117927e-10 -7.3432118e-10 -1.6762324e-09 -384.94338 0 925206 -384.94338 -384.94338 6.7340793e-11 -2.7043966e-09 1.4205067e-09 1.4859122e-09 -384.94338 0 Loop time of 0.587811 on 1 procs for 605 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.469022562 -384.943379936 -384.943379936 Force two-norm initial, final = 6.5872 4.5153e-12 Force max component initial, final = 4.93261 3.30959e-12 Final line search alpha, max atom move = 1 3.30959e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51546 | 0.51546 | 0.51546 | 0.0 | 87.69 Neigh | 0.018152 | 0.018152 | 0.018152 | 0.0 | 3.09 Comm | 0.012018 | 0.012018 | 0.012018 | 0.0 | 2.04 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.12 Other | | 0.04139 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925206 -385.61613 -385.61613 -993.55249 -2687.655 471.78606 -764.78854 -385.61613 0 925300 -385.73014 -385.73014 25.612591 83.51284 -16.163871 9.4888032 -385.73014 0 925400 -385.73122 -385.73122 -6.7807848 3.8842405 -6.2254487 -18.001146 -385.73122 0 925500 -385.73122 -385.73122 -0.0044549113 0.05959343 -0.057660854 -0.01529731 -385.73122 0 925600 -385.73122 -385.73122 -1.1942904e-05 0.00037990052 -0.00021023226 -0.00020549697 -385.73122 0 925681 -385.73122 -385.73122 -2.5748473e-10 -6.6453347e-09 4.246599e-09 1.6262816e-09 -385.73122 0 Loop time of 0.443704 on 1 procs for 475 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.616125705 -385.731220347 -385.731220347 Force two-norm initial, final = 3.58422 1.32324e-11 Force max component initial, final = 3.28931 8.12625e-12 Final line search alpha, max atom move = 1 8.12625e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40155 | 0.40155 | 0.40155 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087106 | 0.0087106 | 0.0087106 | 0.0 | 1.96 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.03285 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15336 ave 15336 max 15336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15336 Ave neighs/atom = 132.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925681 -386.10749 -386.10749 -1424.1027 -2636.5226 -455.35492 -1180.4305 -386.10749 0 925700 -386.17995 -386.17995 -491.88167 -128.60734 -657.13808 -689.89959 -386.17995 0 925800 -386.19029 -386.19029 20.705527 24.464854 23.991149 13.660579 -386.19029 0 925900 -386.19029 -386.19029 -0.27313293 -0.22600357 -0.44397119 -0.14942401 -386.19029 0 926000 -386.19029 -386.19029 0.0052197285 0.093536695 0.0094899394 -0.087367449 -386.19029 0 926071 -386.19029 -386.19029 -0.00013438782 -0.00036893955 -0.0023446078 0.0023103839 -386.19029 0 Loop time of 0.354859 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.10749276 -386.190294837 -386.190294837 Force two-norm initial, final = 3.66707 9.99916e-06 Force max component initial, final = 3.21766 2.84857e-06 Final line search alpha, max atom move = 1 2.84857e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32074 | 0.32074 | 0.32074 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006892 | 0.006892 | 0.006892 | 0.0 | 1.94 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.12 Other | | 0.02676 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15336 ave 15336 max 15336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15336 Ave neighs/atom = 132.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926071 -386.46944 -386.46944 -2153.1628 -2997.5954 -1592.0158 -1869.8772 -386.46944 0 926100 -386.58214 -386.58214 -42.043606 -209.63956 -150.65843 234.16717 -386.58214 0 926200 -386.58556 -386.58556 -0.81552424 -3.5499742 1.6932555 -0.589854 -386.58556 0 926300 -386.58557 -386.58557 -0.32633334 -0.099201825 -0.41282467 -0.46697353 -386.58557 0 926400 -386.58557 -386.58557 -0.38012591 -0.043977949 -0.7034382 -0.39296158 -386.58557 0 926500 -386.58557 -386.58557 -0.0004553141 -0.00043168786 -0.0003924518 -0.00054180264 -386.58557 0 926552 -386.58557 -386.58557 8.7889946e-07 8.8100996e-07 7.9193632e-07 9.6375208e-07 -386.58557 0 Loop time of 0.458843 on 1 procs for 481 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.46943918 -386.585573255 -386.585573255 Force two-norm initial, final = 4.83479 2.10755e-09 Force max component initial, final = 3.64688 1.17123e-09 Final line search alpha, max atom move = 1 1.17123e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41691 | 0.41691 | 0.41691 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085568 | 0.0085568 | 0.0085568 | 0.0 | 1.86 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.03275 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 15368 ave 15368 max 15368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15368 Ave neighs/atom = 132.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926552 -386.86905 -386.86905 -2353.1977 -2512.979 -1988.2037 -2558.4105 -386.86905 0 926600 -387.02383 -387.02383 -78.240624 -218.76757 -50.729016 34.774712 -387.02383 0 926700 -387.02681 -387.02681 4.0206788 2.4686642 8.7728846 0.82048756 -387.02681 0 926800 -387.02682 -387.02682 1.2219774 3.0507547 1.2123163 -0.59713869 -387.02682 0 926900 -387.02682 -387.02682 0.51687266 0.17527016 0.16628992 1.2090579 -387.02682 0 927000 -387.02682 -387.02682 -0.00052807694 -0.00032182665 0.0019198021 -0.0031822063 -387.02682 0 927002 -387.02682 -387.02682 0.00043320552 0.00060767041 0.00034850153 0.00034344461 -387.02682 0 Loop time of 0.416774 on 1 procs for 450 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.869050454 -387.026818997 -387.026818997 Force two-norm initial, final = 5.1014 1.00197e-06 Force max component initial, final = 3.10137 7.34186e-07 Final line search alpha, max atom move = 1 7.34186e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37834 | 0.37834 | 0.37834 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079327 | 0.0079327 | 0.0079327 | 0.0 | 1.90 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.11 Other | | 0.02994 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927002 -387.3715 -387.3715 -3226.8346 -3066.8265 -2035.0353 -4578.6418 -387.3715 0 927100 -387.74382 -387.74382 -366.68277 -392.43112 -503.16829 -204.4489 -387.74382 0 927200 -387.74589 -387.74589 -0.87323236 -2.2406428 1.1698257 -1.54888 -387.74589 0 927300 -387.74589 -387.74589 -0.0041156179 -0.007329355 -0.0029728413 -0.0020446575 -387.74589 0 927400 -387.74589 -387.74589 -5.8310649e-08 2.991841e-07 -3.3124191e-07 -1.4287413e-07 -387.74589 0 927500 -387.74589 -387.74589 -5.5697748e-09 -6.8440236e-09 -4.2891761e-09 -5.5761246e-09 -387.74589 0 927533 -387.74589 -387.74589 4.1724336e-09 5.3944536e-09 -3.9921599e-09 1.1115007e-08 -387.74589 0 Loop time of 0.494679 on 1 procs for 531 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.371500913 -387.745886645 -387.745886645 Force two-norm initial, final = 7.21689 1.88909e-11 Force max component initial, final = 5.52532 1.34182e-11 Final line search alpha, max atom move = 1 1.34182e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44717 | 0.44717 | 0.44717 | 0.0 | 90.40 Neigh | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.43 Comm | 0.0095325 | 0.0095325 | 0.0095325 | 0.0 | 1.93 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.12 Other | | 0.03519 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927533 -388.29299 -388.29299 -2961.1961 -2368.1806 -2978.1754 -3537.2323 -388.29299 0 927600 -388.77837 -388.77837 128.42647 160.29205 57.617026 167.37034 -388.77837 0 927700 -388.78597 -388.78597 26.060429 42.462198 12.807099 22.91199 -388.78597 0 927800 -388.78605 -388.78605 4.4037052e-05 4.3486081e-05 0.00075025547 -0.0006616304 -388.78605 0 927854 -388.78605 -388.78605 6.5416106e-07 7.3655766e-06 1.3401712e-05 -1.8804805e-05 -388.78605 0 Loop time of 0.31533 on 1 procs for 321 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.292985563 -388.786047747 -388.786047747 Force two-norm initial, final = 6.38517 3.0246e-08 Force max component initial, final = 4.23902 2.25676e-08 Final line search alpha, max atom move = 1 2.25676e-08 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27827 | 0.27827 | 0.27827 | 0.0 | 88.25 Neigh | 0.0092309 | 0.0092309 | 0.0092309 | 0.0 | 2.93 Comm | 0.0060089 | 0.0060089 | 0.0060089 | 0.0 | 1.91 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.11 Other | | 0.02142 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927854 -389.17317 -389.17317 -799.12381 20.488735 -1316.4005 -1101.4597 -389.17317 0 927900 -389.29686 -389.29686 19.213764 43.607283 6.7799256 7.2540823 -389.29686 0 928000 -389.29751 -389.29751 2.1293266 2.4918837 -0.10418486 4.0002809 -389.29751 0 928100 -389.29751 -389.29751 -0.00055320462 0.00036978288 -0.00042102714 -0.0016083696 -389.29751 0 928200 -389.29751 -389.29751 3.053339e-09 3.2319563e-08 -1.5936417e-09 -2.1565904e-08 -389.29751 0 928272 -389.29751 -389.29751 1.6533644e-10 1.1043722e-09 8.4262821e-10 -1.4509911e-09 -389.29751 0 Loop time of 0.392161 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173166029 -389.29751326 -389.29751326 Force two-norm initial, final = 2.31109 4.79553e-12 Force max component initial, final = 1.56753 1.72746e-12 Final line search alpha, max atom move = 1 1.72746e-12 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35701 | 0.35701 | 0.35701 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073342 | 0.0073342 | 0.0073342 | 0.0 | 1.87 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.11 Other | | 0.02731 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928272 -388.68274 -388.68274 1793.5694 1447.9098 2116.3117 1816.4865 -388.68274 0 928300 -388.78905 -388.78905 -202.85986 -67.574608 -302.88138 -238.12361 -388.78905 0 928400 -388.78964 -388.78964 -0.67476794 -0.40476134 -1.2958951 -0.32364737 -388.78964 0 928500 -388.78964 -388.78964 -0.00047034876 -0.0035340733 0.0036173089 -0.0014942819 -388.78964 0 928600 -388.78964 -388.78964 -3.6236479e-05 -4.3736259e-06 -8.3232734e-05 -2.1103076e-05 -388.78964 0 928669 -388.78964 -388.78964 -5.5469572e-10 1.3654873e-09 -3.3402467e-10 -2.6955498e-09 -388.78964 0 Loop time of 0.366845 on 1 procs for 397 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682738229 -388.789644757 -388.789644757 Force two-norm initial, final = 3.88488 8.66411e-12 Force max component initial, final = 2.51654 3.20684e-12 Final line search alpha, max atom move = 1 3.20684e-12 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33306 | 0.33306 | 0.33306 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068316 | 0.0068316 | 0.0068316 | 0.0 | 1.86 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.12 Other | | 0.02645 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928669 -387.12492 -387.12492 4775.1178 4534.4913 5317.3051 4473.5571 -387.12492 0 928700 -387.43372 -387.43372 15.430993 47.800968 -137.52283 136.01484 -387.43372 0 928800 -387.43672 -387.43672 -0.039295475 0.18517946 -0.66507447 0.36200859 -387.43672 0 928900 -387.43672 -387.43672 -0.0002190404 -0.00032057768 -0.00016699495 -0.00016954858 -387.43672 0 928975 -387.43672 -387.43672 4.1507558e-07 4.5783007e-06 1.1467769e-06 -4.4798509e-06 -387.43672 0 Loop time of 0.283847 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.12491735 -387.436718415 -387.436718415 Force two-norm initial, final = 10.0397 7.83118e-09 Force max component initial, final = 6.33254 5.47502e-09 Final line search alpha, max atom move = 1 5.47502e-09 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25738 | 0.25738 | 0.25738 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005487 | 0.005487 | 0.005487 | 0.0 | 1.93 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.12 Other | | 0.02058 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928975 -385.29097 -385.29097 7098.8246 5972.1812 7587.9931 7736.2995 -385.29097 0 929000 -385.89412 -385.89412 355.96898 762.81212 131.47314 173.62169 -385.89412 0 929100 -385.96457 -385.96457 43.922846 2.5491316 30.253607 98.9658 -385.96457 0 929200 -385.96521 -385.96521 4.0650361 16.422237 -15.627333 11.400204 -385.96521 0 929300 -385.96522 -385.96522 0.041913524 0.24738338 -0.16043276 0.038789955 -385.96522 0 929400 -385.96522 -385.96522 3.2493695e-06 -2.912284e-07 8.5675552e-06 1.4717818e-06 -385.96522 0 929419 -385.96522 -385.96522 5.6967365e-05 6.2013726e-05 4.7191299e-05 6.1697071e-05 -385.96522 0 Loop time of 0.412843 on 1 procs for 444 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.290967354 -385.965215176 -385.965215176 Force two-norm initial, final = 15.0314 1.19746e-07 Force max component initial, final = 9.256 7.49714e-08 Final line search alpha, max atom move = 1 7.49714e-08 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36995 | 0.36995 | 0.36995 | 0.0 | 89.61 Neigh | 0.0045002 | 0.0045002 | 0.0045002 | 0.0 | 1.09 Comm | 0.0080845 | 0.0080845 | 0.0080845 | 0.0 | 1.96 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.12 Other | | 0.02974 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15436 ave 15436 max 15436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15436 Ave neighs/atom = 133.069 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929419 -384.33825 -384.33825 7178.098 5980.9995 7486.6112 8066.6833 -384.33825 0 929500 -384.86553 -384.86553 100.82708 -82.825067 356.43836 28.867952 -384.86553 0 929600 -384.87204 -384.87204 0.55176294 -1.0077401 0.66292975 2.0000991 -384.87204 0 929700 -384.87204 -384.87204 0.45975579 0.83432297 0.66624059 -0.12129619 -384.87204 0 929800 -384.87204 -384.87204 -0.037007736 0.26719899 -0.23176329 -0.1464589 -384.87204 0 929873 -384.87204 -384.87204 0.0027114583 0.0021302442 0.0030827046 0.0029214261 -384.87204 0 Loop time of 0.42332 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.338246362 -384.872041244 -384.872041244 Force two-norm initial, final = 15.325 6.35044e-06 Force max component initial, final = 9.74313 3.76511e-06 Final line search alpha, max atom move = 1 3.76511e-06 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37305 | 0.37305 | 0.37305 | 0.0 | 88.13 Neigh | 0.010472 | 0.010472 | 0.010472 | 0.0 | 2.47 Comm | 0.0085604 | 0.0085604 | 0.0085604 | 0.0 | 2.02 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.11 Other | | 0.0307 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 25 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929873 -383.69209 -383.69209 5503.4227 4762.5826 4915.6173 6832.0684 -383.69209 0 929900 -384.00167 -384.00167 -189.50033 472.67315 -997.294 -43.880145 -384.00167 0 930000 -384.03099 -384.03099 -2.9724591 1.5609182 -2.2269224 -8.2513729 -384.03099 0 930100 -384.18525 -384.18525 -151.84347 324.10346 262.92566 -1042.5595 -384.18525 0 930200 -384.18796 -384.18796 0.9235085 -0.099179848 1.6642258 1.2054796 -384.18796 0 930300 -384.18796 -384.18796 -0.13880045 -0.16750689 -0.14746906 -0.10142539 -384.18796 0 930400 -384.18796 -384.18796 6.9814584e-05 -0.00035351513 0.00024396359 0.0003189953 -384.18796 0 930500 -384.18796 -384.18796 -8.0875308e-07 3.8395991e-06 -3.9391089e-06 -2.3267495e-06 -384.18796 0 930600 -384.18796 -384.18796 1.8481843e-08 7.3529873e-08 -2.1445185e-09 -1.5939824e-08 -384.18796 0 930668 -384.18796 -384.18796 -2.6212652e-09 -3.451557e-09 -2.5200396e-09 -1.8921991e-09 -384.18796 0 Loop time of 0.723513 on 1 procs for 795 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.692086438 -384.18796164 -384.18796164 Force two-norm initial, final = 11.968 6.53193e-12 Force max component initial, final = 8.33045 4.25807e-12 Final line search alpha, max atom move = 1 4.25807e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65438 | 0.65438 | 0.65438 | 0.0 | 90.45 Neigh | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.05 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 1.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.12 Other | | 0.05359 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930668 -383.53992 -383.53992 2826.8288 1671.1867 2052.9143 4756.3853 -383.53992 0 930700 -383.72056 -383.72056 -372.69877 -282.85395 -456.5167 -378.72565 -383.72056 0 930800 -383.7526 -383.7526 -1.9936217 33.742638 -25.409383 -14.314121 -383.7526 0 930900 -383.75334 -383.75334 3.1190108 3.7066865 2.7247199 2.9256259 -383.75334 0 931000 -383.75338 -383.75338 0.022495869 -0.015544961 0.034004891 0.049027676 -383.75338 0 931100 -383.75338 -383.75338 1.4889249e-05 -3.3761735e-05 2.4010771e-05 5.4418711e-05 -383.75338 0 931200 -383.75338 -383.75338 -3.0627547e-11 8.6910025e-09 -7.2434419e-09 -1.5394432e-09 -383.75338 0 931204 -383.75338 -383.75338 3.2465314e-08 2.0342282e-08 1.2090281e-08 6.4963378e-08 -383.75338 0 Loop time of 0.495282 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.539918596 -383.753378085 -383.753378085 Force two-norm initial, final = 6.85 8.57477e-11 Force max component initial, final = 5.8801 8.02136e-11 Final line search alpha, max atom move = 1 8.02136e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44537 | 0.44537 | 0.44537 | 0.0 | 89.92 Neigh | 0.0044725 | 0.0044725 | 0.0044725 | 0.0 | 0.90 Comm | 0.0095794 | 0.0095794 | 0.0095794 | 0.0 | 1.93 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.12 Other | | 0.03517 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14960 ave 14960 max 14960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14960 Ave neighs/atom = 128.966 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931204 -383.07988 -383.07988 3085.033 2524.9936 1724.2531 5005.8524 -383.07988 0 931300 -383.26134 -383.26134 -427.43767 -261.80403 -680.12026 -340.38872 -383.26134 0 931400 -383.26451 -383.26451 -7.8650079 5.0633808 -7.3864698 -21.271935 -383.26451 0 931500 -383.26458 -383.26458 -4.6880909 -13.200542 -4.975917 4.1121865 -383.26458 0 931600 -383.26459 -383.26459 -0.0040541946 0.011007142 -0.015959341 -0.0072103847 -383.26459 0 931700 -383.26459 -383.26459 -4.3645058e-05 -2.4183526e-05 -6.0509214e-06 -0.00010070073 -383.26459 0 931800 -383.26459 -383.26459 -4.3031735e-07 -2.8108722e-06 -4.2767167e-06 5.7966368e-06 -383.26459 0 931900 -383.26459 -383.26459 -6.7930996e-09 -3.233882e-08 1.5613306e-08 -3.6537849e-09 -383.26459 0 931978 -383.26459 -383.26459 -7.9523819e-09 -1.1793782e-08 -4.1879085e-09 -7.8754549e-09 -383.26459 0 Loop time of 0.705249 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.079882715 -383.264585101 -383.264585101 Force two-norm initial, final = 7.36689 1.87015e-11 Force max component initial, final = 6.22136 1.47449e-11 Final line search alpha, max atom move = 1 1.47449e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62732 | 0.62732 | 0.62732 | 0.0 | 88.95 Neigh | 0.0099366 | 0.0099366 | 0.0099366 | 0.0 | 1.41 Comm | 0.014468 | 0.014468 | 0.014468 | 0.0 | 2.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.05257 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14900 Ave neighs/atom = 128.448 Neighbor list builds = 25 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931978 -382.42705 -382.42705 3110.8827 3987.1361 910.47769 4435.0342 -382.42705 0 932000 -382.58341 -382.58341 -12.331224 -237.08842 140.98732 59.107427 -382.58341 0 932100 -382.64791 -382.64791 18.321943 31.284399 49.584366 -25.902935 -382.64791 0 932200 -382.64821 -382.64821 3.5486058 -2.2446037 -1.2472772 14.137698 -382.64821 0 932300 -382.64822 -382.64822 0.57071598 -0.2261155 0.83526952 1.1029939 -382.64822 0 932400 -382.64822 -382.64822 -0.054582565 -0.0085806424 -0.023887822 -0.13127923 -382.64822 0 932484 -382.64822 -382.64822 -3.3639636e-05 0.0040347798 0.0027371475 -0.0068728462 -382.64822 0 Loop time of 0.447524 on 1 procs for 506 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.427046587 -382.648221423 -382.648221423 Force two-norm initial, final = 7.6451 1.08531e-05 Force max component initial, final = 5.54568 8.59306e-06 Final line search alpha, max atom move = 1 8.59306e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39398 | 0.39398 | 0.39398 | 0.0 | 88.04 Neigh | 0.0088851 | 0.0088851 | 0.0088851 | 0.0 | 1.99 Comm | 0.010049 | 0.010049 | 0.010049 | 0.0 | 2.25 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.12 Other | | 0.034 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932484 -381.60318 -381.60318 2731.4353 3829.2805 232.91086 4132.1146 -381.60318 0 932500 -381.81978 -381.81978 -75.688073 -125.53399 13.389967 -114.9202 -381.81978 0 932600 -381.88255 -381.88255 -245.64157 -350.33107 -410.11655 23.522898 -381.88255 0 932700 -381.88338 -381.88338 -1.1630511 -4.4805949 -6.4972701 7.4887117 -381.88338 0 932800 -381.88338 -381.88338 0.24377937 0.52964764 1.7647679 -1.5630774 -381.88338 0 932900 -381.88338 -381.88338 -0.0036282808 -0.0064305105 0.0011114492 -0.005565781 -381.88338 0 932982 -381.88338 -381.88338 -0.00023430016 -0.00018813778 -0.00021685943 -0.00029790327 -381.88338 0 Loop time of 0.455299 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.603176508 -381.883384973 -381.883384973 Force two-norm initial, final = 7.3138 5.97081e-07 Force max component initial, final = 5.19967 3.74982e-07 Final line search alpha, max atom move = 1 3.74982e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39727 | 0.39727 | 0.39727 | 0.0 | 87.25 Neigh | 0.0095944 | 0.0095944 | 0.0095944 | 0.0 | 2.11 Comm | 0.0094571 | 0.0094571 | 0.0094571 | 0.0 | 2.08 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.03836 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 25 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932982 -380.79216 -380.79216 2464.0054 3392.1029 -77.452042 4077.3655 -380.79216 0 933000 -381.03335 -381.03335 19.178163 -151.05115 -53.163576 261.74921 -381.03335 0 933100 -381.08784 -381.08784 72.585694 31.090117 103.1464 83.520565 -381.08784 0 933200 -381.08936 -381.08936 -5.0138112 -1.5940616 7.5009913 -20.948363 -381.08936 0 933300 -381.0894 -381.0894 -4.4798162 0.32349631 -5.0194766 -8.7434685 -381.0894 0 933400 -381.0894 -381.0894 -0.042054537 -0.062805276 -0.039063526 -0.024294808 -381.0894 0 933488 -381.0894 -381.0894 -3.451371e-06 -1.2941553e-05 5.8961554e-07 1.997824e-06 -381.0894 0 Loop time of 0.46318 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.792159848 -381.089396702 -381.089396702 Force two-norm initial, final = 7.09121 6.18937e-08 Force max component initial, final = 5.16206 2.34671e-08 Final line search alpha, max atom move = 1 2.34671e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41878 | 0.41878 | 0.41878 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092189 | 0.0092189 | 0.0092189 | 0.0 | 1.99 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.11 Other | | 0.03457 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933488 -380.15884 -380.15884 2188.3245 2802.9263 -164.99642 3927.0436 -380.15884 0 933500 -380.39405 -380.39405 -3.9244025 178.54741 -239.72358 49.402961 -380.39405 0 933600 -380.45037 -380.45037 75.521902 98.547249 77.924947 50.093509 -380.45037 0 933700 -380.4516 -380.4516 15.507613 8.0788109 17.733931 20.710097 -380.4516 0 933800 -380.45164 -380.45164 0.025021902 -0.11980989 0.55494383 -0.36006824 -380.45164 0 933900 -380.45164 -380.45164 -0.082875681 -0.16522972 -0.042705366 -0.040691958 -380.45164 0 934000 -380.45164 -380.45164 -0.0010174024 -0.0013889629 -0.00033758892 -0.0013256554 -380.45164 0 934100 -380.45164 -380.45164 -8.618647e-05 0.00039528595 -0.00050222423 -0.00015162113 -380.45164 0 934200 -380.45164 -380.45164 3.5886311e-08 1.1653462e-07 -3.6963286e-07 3.6075718e-07 -380.45164 0 934300 -380.45164 -380.45164 4.1982153e-08 3.9686647e-08 3.9401809e-08 4.6858003e-08 -380.45164 0 934303 -380.45164 -380.45164 4.4000159e-09 6.4149815e-09 6.4556348e-09 3.2943145e-10 -380.45164 0 Loop time of 0.744612 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.158840006 -380.451639607 -380.451639607 Force two-norm initial, final = 6.64091 1.4094e-11 Force max component initial, final = 4.99995 8.26294e-12 Final line search alpha, max atom move = 1 8.26294e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.671 | 0.671 | 0.671 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01543 | 0.01543 | 0.01543 | 0.0 | 2.07 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.12 Other | | 0.05711 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934303 -379.84144 -379.84144 1622.532 1658.1261 -346.26638 3555.7364 -379.84144 0 934400 -380.03808 -380.03808 52.658518 -13.902035 85.181568 86.696021 -380.03808 0 934500 -380.03983 -380.03983 -3.274038 -10.532463 8.8114645 -8.1011158 -380.03983 0 934600 -380.03986 -380.03986 -0.047001776 -0.16425264 0.057579535 -0.034332221 -380.03986 0 934700 -380.03986 -380.03986 -0.0054490741 -0.0041045025 -0.0040612985 -0.0081814213 -380.03986 0 934800 -380.03986 -380.03986 -1.0093196e-05 -7.5206213e-05 7.5854385e-05 -3.0927761e-05 -380.03986 0 934896 -380.03986 -380.03986 -3.0893092e-06 -2.1084928e-06 -1.7643423e-06 -5.3950924e-06 -380.03986 0 Loop time of 0.541137 on 1 procs for 593 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.841439763 -380.039858904 -380.039858904 Force two-norm initial, final = 5.48033 7.91417e-09 Force max component initial, final = 4.55244 6.90939e-09 Final line search alpha, max atom move = 1 6.90939e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49001 | 0.49001 | 0.49001 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010503 | 0.010503 | 0.010503 | 0.0 | 1.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.12 Other | | 0.03986 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934896 -379.62846 -379.62846 847.63694 203.94557 -330.6531 2669.6184 -379.62846 0 934900 -379.72638 -379.72638 -4048.3052 -3111.2561 -7455.5522 -1578.1072 -379.72638 0 935000 -379.818 -379.818 -29.584701 -28.5014 32.207199 -92.459903 -379.818 0 935100 -379.82039 -379.82039 2.187236 -4.760104 4.0589096 7.2629024 -379.82039 0 935200 -379.82048 -379.82048 -0.12312257 -0.49063487 -0.42124648 0.54251366 -379.82048 0 935300 -379.82048 -379.82048 5.4724111e-05 -0.0017331638 -0.0058207646 0.0077181008 -379.82048 0 935400 -379.82048 -379.82048 0.0002142614 0.00042045689 0.00021226136 1.0065956e-05 -379.82048 0 935500 -379.82048 -379.82048 4.2661328e-06 5.8488309e-06 2.5154371e-06 4.4341304e-06 -379.82048 0 935600 -379.82048 -379.82048 -1.4086393e-07 -1.8994288e-08 1.8516414e-07 -5.8876166e-07 -379.82048 0 935647 -379.82048 -379.82048 -2.8154488e-08 -3.6281508e-08 -2.6262673e-09 -4.5555689e-08 -379.82048 0 Loop time of 0.663754 on 1 procs for 751 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.628460978 -379.82047656 -379.82047656 Force two-norm initial, final = 3.99184 7.70121e-11 Force max component initial, final = 3.43223 5.85491e-11 Final line search alpha, max atom move = 1 5.85491e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59914 | 0.59914 | 0.59914 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 1.98 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.0505 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935647 -379.69178 -379.69178 -79.259394 -640.39418 -483.11428 885.73028 -379.69178 0 935700 -379.84919 -379.84919 -34.957389 -5.1480358 8.0379774 -107.76211 -379.84919 0 935800 -379.86606 -379.86606 38.128401 -17.682327 48.936887 83.130643 -379.86606 0 935900 -379.86683 -379.86683 -15.833569 -28.292894 -6.6461577 -12.561657 -379.86683 0 936000 -379.86686 -379.86686 1.0110953 -1.2257331 4.4223328 -0.16331373 -379.86686 0 936100 -379.86686 -379.86686 0.00057243083 0.00061534296 0.00058857298 0.00051337654 -379.86686 0 936200 -379.86686 -379.86686 2.6522028e-05 3.3789356e-05 1.2834029e-05 3.2942698e-05 -379.86686 0 936249 -379.86686 -379.86686 -7.2859306e-07 1.4539219e-07 -2.1835907e-06 -1.4758065e-07 -379.86686 0 Loop time of 0.539061 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.691775308 -379.866864698 -379.866864698 Force two-norm initial, final = 2.30052 2.83966e-09 Force max component initial, final = 1.14329 2.82205e-09 Final line search alpha, max atom move = 1 2.82205e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48434 | 0.48434 | 0.48434 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011886 | 0.011886 | 0.011886 | 0.0 | 2.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.12 Other | | 0.04209 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936249 -379.92211 -379.92211 -834.16866 -1260.6749 -1117.3911 -124.43991 -379.92211 0 936300 -380.05504 -380.05504 0.85955192 -54.622844 -35.72713 92.92863 -380.05504 0 936400 -380.05605 -380.05605 25.153288 16.148292 60.421007 -1.1094341 -380.05605 0 936500 -380.05645 -380.05645 6.0418299 10.909808 0.27090564 6.9447763 -380.05645 0 936600 -380.05646 -380.05646 0.13578772 0.27604337 0.10247215 0.02884762 -380.05646 0 936700 -380.05646 -380.05646 -0.06113633 -0.15778098 0.18027119 -0.2058992 -380.05646 0 936800 -380.05646 -380.05646 0.0013327183 -0.017043212 0.030552725 -0.0095113583 -380.05646 0 936888 -380.05646 -380.05646 -0.02745905 -0.007400311 -0.066499546 -0.0084772932 -380.05646 0 Loop time of 0.583737 on 1 procs for 639 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.922110094 -380.056462393 -380.056462393 Force two-norm initial, final = 2.59458 9.04236e-05 Force max component initial, final = 1.63022 8.5783e-05 Final line search alpha, max atom move = 1 8.5783e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52715 | 0.52715 | 0.52715 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011663 | 0.011663 | 0.011663 | 0.0 | 2.00 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.13 Other | | 0.04408 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936888 -380.24309 -380.24309 -1460.1938 -1781.3624 -1499.3513 -1099.8677 -380.24309 0 936900 -380.38217 -380.38217 -87.015485 49.98034 13.57918 -324.60597 -380.38217 0 937000 -380.41105 -380.41105 38.646207 68.774077 -59.801104 106.96565 -380.41105 0 937100 -380.41119 -380.41119 -1.0116202 1.7022655 -6.888431 2.151305 -380.41119 0 937200 -380.41119 -380.41119 0.55595188 -0.2901028 0.48514791 1.4728105 -380.41119 0 937288 -380.41119 -380.41119 0.010520562 0.0091300346 0.0099619915 0.01246966 -380.41119 0 Loop time of 0.374718 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.243091959 -380.411192356 -380.411192356 Force two-norm initial, final = 3.55936 3.6364e-05 Force max component initial, final = 2.2984 1.60833e-05 Final line search alpha, max atom move = 1 1.60833e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33978 | 0.33978 | 0.33978 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073895 | 0.0073895 | 0.0073895 | 0.0 | 1.97 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.12 Other | | 0.02702 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937288 -380.40308 -380.40308 -59.401245 93.699173 2.0217181 -273.92463 -380.40308 0 937300 -380.40485 -380.40485 16.397277 13.862923 16.97235 18.356557 -380.40485 0 937400 -380.40503 -380.40503 -6.4882962 -7.0027226 -2.1426941 -10.319472 -380.40503 0 937500 -380.40505 -380.40505 0.73288069 1.3520958 0.47233568 0.37421058 -380.40505 0 937600 -380.40505 -380.40505 0.00086269146 0.00081617176 0.00086724606 0.00090465655 -380.40505 0 937700 -380.40505 -380.40505 -1.4927345e-06 -1.497522e-06 -1.4045734e-06 -1.5761081e-06 -380.40505 0 937752 -380.40505 -380.40505 3.8656697e-09 4.6101414e-09 3.059486e-09 3.9273815e-09 -380.40505 0 Loop time of 0.412768 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.403076344 -380.40505144 -380.40505144 Force two-norm initial, final = 0.415323 1.07162e-11 Force max component initial, final = 0.352079 5.92343e-12 Final line search alpha, max atom move = 1 5.92343e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37276 | 0.37276 | 0.37276 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082064 | 0.0082064 | 0.0082064 | 0.0 | 1.99 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.12 Other | | 0.03121 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937752 -380.66163 -380.66163 -1726.0724 -2012.2184 -1815.8107 -1350.1879 -380.66163 0 937800 -380.82538 -380.82538 493.86088 495.81505 479.26985 506.49775 -380.82538 0 937900 -380.84211 -380.84211 20.720541 18.900107 38.356 4.9055164 -380.84211 0 938000 -380.84252 -380.84252 0.42792168 -2.4345426 5.880833 -2.1625254 -380.84252 0 938100 -380.84254 -380.84254 -0.2445957 -0.25725883 -0.4218407 -0.054687561 -380.84254 0 938200 -380.84254 -380.84254 -0.024154612 0.079822447 0.014715515 -0.1670018 -380.84254 0 938300 -380.84254 -380.84254 0.012922445 0.070938958 -0.036154314 0.0039826924 -380.84254 0 938400 -380.84254 -380.84254 -0.15800419 -0.18416766 -0.12442843 -0.16541648 -380.84254 0 938500 -380.84254 -380.84254 0.00062523283 0.00030777358 0.00061964811 0.00094827681 -380.84254 0 938600 -380.84254 -380.84254 -1.3983835e-05 -1.4791818e-05 -1.8006659e-05 -9.1530278e-06 -380.84254 0 938700 -380.84254 -380.84254 7.0090704e-09 4.4599157e-09 7.6299194e-09 8.9373762e-09 -380.84254 0 938752 -380.84254 -380.84254 -1.0089786e-09 2.1541978e-09 -9.1035748e-11 -5.090098e-09 -380.84254 0 Loop time of 0.911944 on 1 procs for 1000 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.661632949 -380.842543489 -380.842543489 Force two-norm initial, final = 4.04756 9.22409e-12 Force max component initial, final = 2.58556 6.53825e-12 Final line search alpha, max atom move = 1 6.53825e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81419 | 0.81419 | 0.81419 | 0.0 | 89.28 Neigh | 0.0049827 | 0.0049827 | 0.0049827 | 0.0 | 0.55 Comm | 0.018181 | 0.018181 | 0.018181 | 0.0 | 1.99 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.13 Other | | 0.07322 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938752 -381.09517 -381.09517 -2227.8889 -2894.1142 -2154.1742 -1635.3783 -381.09517 0 938800 -381.33551 -381.33551 327.19443 330.21327 183.71994 467.65008 -381.33551 0 938900 -381.38191 -381.38191 -200.92291 -146.55688 -91.905949 -364.30589 -381.38191 0 939000 -381.38394 -381.38394 -1.7249012 -3.4372701 -0.78895721 -0.94847622 -381.38394 0 939100 -381.38395 -381.38395 -0.66419854 -0.95261074 0.49776402 -1.5377489 -381.38395 0 939200 -381.38395 -381.38395 -0.083180406 -0.12716729 -0.087586322 -0.034787603 -381.38395 0 939300 -381.38395 -381.38395 0.029303885 0.041809059 0.025935763 0.020166831 -381.38395 0 939400 -381.38395 -381.38395 -0.0062849891 -0.013595323 0.0025538106 -0.0078134552 -381.38395 0 939500 -381.38395 -381.38395 2.6538665e-05 4.694213e-06 4.0899612e-05 3.402217e-05 -381.38395 0 939557 -381.38395 -381.38395 -2.4876374e-07 -3.7802512e-07 -1.6449671e-07 -2.0376941e-07 -381.38395 0 Loop time of 0.744441 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.095166821 -381.383945422 -381.383945422 Force two-norm initial, final = 5.14056 5.86167e-10 Force max component initial, final = 3.69936 4.79261e-10 Final line search alpha, max atom move = 1 4.79261e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6537 | 0.6537 | 0.6537 | 0.0 | 87.81 Neigh | 0.018363 | 0.018363 | 0.018363 | 0.0 | 2.47 Comm | 0.015612 | 0.015612 | 0.015612 | 0.0 | 2.10 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.13 Other | | 0.05567 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2232 ave 2232 max 2232 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: 14980 ave 14980 max 14980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14980 Ave neighs/atom = 129.138 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939557 -381.68182 -381.68182 -2325.9521 -3511.2447 -2082.3029 -1384.3088 -381.68182 0 939600 -383.54107 -383.54107 -416.80697 -1028.8655 700.05382 -921.60923 -383.54107 0 939700 -384.6727 -384.6727 -18.353584 -72.488792 -25.43943 42.867469 -384.6727 0 939800 -384.67605 -384.67605 -8.9737419 23.737614 -31.573763 -19.085077 -384.67605 0 939900 -384.67608 -384.67608 2.0418277 1.1929343 4.96777 -0.035221313 -384.67608 0 940000 -384.67608 -384.67608 0.12986346 0.12942975 0.12327395 0.13688669 -384.67608 0 940100 -384.67608 -384.67608 0.0001942177 0.00061231609 -0.0029003463 0.0028706833 -384.67608 0 940123 -384.67608 -384.67608 -5.477424e-05 0.00023709126 0.00057551666 -0.00097693064 -384.67608 0 Loop time of 0.560495 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.681817118 -384.67608022 -384.67608022 Force two-norm initial, final = 5.50315 1.69432e-06 Force max component initial, final = 4.45299 1.2377e-06 Final line search alpha, max atom move = 1 1.2377e-06 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47098 | 0.47098 | 0.47098 | 0.0 | 84.03 Neigh | 0.030435 | 0.030435 | 0.030435 | 0.0 | 5.43 Comm | 0.011794 | 0.011794 | 0.011794 | 0.0 | 2.10 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.12 Other | | 0.0465 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940123 -384.73589 -384.73589 -891.61655 -1173.4327 -924.98495 -576.43202 -384.73589 0 940200 -384.80031 -384.80031 -12.907647 -17.991468 -23.031148 2.2996747 -384.80031 0 940300 -384.80065 -384.80065 -0.06512167 -0.15496637 1.3971317 -1.4375303 -384.80065 0 940341 -384.80065 -384.80065 0.040882787 0.0065139864 0.025761733 0.090372643 -384.80065 0 Loop time of 0.203487 on 1 procs for 218 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.735889316 -384.800651626 -384.800651626 Force two-norm initial, final = 2.09052 0.000127894 Force max component initial, final = 1.45139 0.000111611 Final line search alpha, max atom move = 1 0.000111611 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18374 | 0.18374 | 0.18374 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040119 | 0.0040119 | 0.0040119 | 0.0 | 1.97 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.12 Other | | 0.0154 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940341 -384.82739 -384.82739 -1027.6091 -1189.736 -575.44041 -1317.651 -384.82739 0 940400 -384.87909 -384.87909 40.789797 -104.43388 110.61357 116.1897 -384.87909 0 940500 -384.88239 -384.88239 -0.66973331 -1.1862357 0.1790111 -1.0019754 -384.88239 0 940600 -384.88239 -384.88239 0.16802797 0.043021451 0.084374165 0.3766883 -384.88239 0 940700 -384.88239 -384.88239 8.576799e-05 0.0077960301 -0.0030837814 -0.0044549448 -384.88239 0 940800 -384.88239 -384.88239 2.4428632e-09 -2.2223673e-09 1.4949783e-08 -5.3988267e-09 -384.88239 0 940843 -384.88239 -384.88239 4.7624877e-09 8.6943619e-09 7.127497e-09 -1.5343958e-09 -384.88239 0 Loop time of 0.455089 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.827394963 -384.88239491 -384.88239491 Force two-norm initial, final = 2.38635 1.41902e-11 Force max component initial, final = 1.62782 1.07349e-11 Final line search alpha, max atom move = 1 1.07349e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41151 | 0.41151 | 0.41151 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090134 | 0.0090134 | 0.0090134 | 0.0 | 1.98 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.12 Other | | 0.03394 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940843 -384.94472 -384.94472 -316.65597 -417.03359 -75.473368 -457.46096 -384.94472 0 940900 -385.00602 -385.00602 16.211673 82.400965 28.822008 -62.587955 -385.00602 0 941000 -385.00949 -385.00949 46.80821 69.452772 2.5604455 68.411412 -385.00949 0 941100 -385.00952 -385.00952 0.27411986 0.17274069 0.49513103 0.15448787 -385.00952 0 941200 -385.00952 -385.00952 -0.012515561 -0.016698736 0.0026388328 -0.02348678 -385.00952 0 941300 -385.00952 -385.00952 3.9876106e-07 7.2748872e-08 1.9169703e-06 -7.9343602e-07 -385.00952 0 941400 -385.00952 -385.00952 8.2071861e-09 6.7748011e-10 1.7163384e-08 6.780694e-09 -385.00952 0 941408 -385.00952 -385.00952 -3.0853992e-09 -8.8178801e-09 -3.1056326e-10 -1.2775429e-10 -385.00952 0 Loop time of 0.516122 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.944719871 -385.009522962 -385.009522962 Force two-norm initial, final = 0.996395 1.10782e-11 Force max component initial, final = 0.564287 1.08845e-11 Final line search alpha, max atom move = 1 1.08845e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46635 | 0.46635 | 0.46635 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098732 | 0.0098732 | 0.0098732 | 0.0 | 1.91 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.12 Other | | 0.03915 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941408 -385.14473 -385.14473 29.738338 499.43788 176.20232 -586.42519 -385.14473 0 941500 -385.18482 -385.18482 -1.4628804 8.3392521 -26.328474 13.600581 -385.18482 0 941600 -385.18492 -385.18492 0.058584904 -0.11515847 0.41550273 -0.12458954 -385.18492 0 941700 -385.18492 -385.18492 -3.0324588e-06 -3.34733e-06 -2.3658344e-06 -3.384212e-06 -385.18492 0 941800 -385.18492 -385.18492 -1.2213644e-08 1.5325822e-08 2.6823259e-08 -7.8790012e-08 -385.18492 0 941896 -385.18492 -385.18492 -7.8936914e-10 -9.8640491e-10 1.5525973e-10 -1.5369622e-09 -385.18492 0 Loop time of 0.448482 on 1 procs for 488 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.144727154 -385.184916249 -385.184916249 Force two-norm initial, final = 1.13292 3.14313e-12 Force max component initial, final = 0.723662 1.89781e-12 Final line search alpha, max atom move = 1 1.89781e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40512 | 0.40512 | 0.40512 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087667 | 0.0087667 | 0.0087667 | 0.0 | 1.95 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.12 Other | | 0.03397 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941896 -385.3151 -385.3151 -685.87694 -383.41306 -6.3496864 -1667.8681 -385.3151 0 941900 -385.32411 -385.32411 -1457.4641 -3193.3118 -1283.4316 104.35125 -385.32411 0 942000 -385.35974 -385.35974 5.6274281 5.8503397 5.4621898 5.5697549 -385.35974 0 942100 -385.35985 -385.35985 0.76074978 0.82184004 0.71114063 0.74926868 -385.35985 0 942200 -385.35985 -385.35985 -7.7341647e-06 4.8752229e-05 -0.00042324613 0.0003512914 -385.35985 0 942300 -385.35985 -385.35985 -3.8052338e-07 -3.4950813e-07 -4.3143703e-07 -3.6062497e-07 -385.35985 0 942354 -385.35985 -385.35985 2.6729708e-10 2.3771464e-09 1.2407841e-11 -1.587663e-09 -385.35985 0 Loop time of 0.416625 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.315102936 -385.359846805 -385.359846805 Force two-norm initial, final = 2.1855 5.93919e-12 Force max component initial, final = 2.05777 2.92849e-12 Final line search alpha, max atom move = 1 2.92849e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37675 | 0.37675 | 0.37675 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082598 | 0.0082598 | 0.0082598 | 0.0 | 1.98 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.03106 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942354 -385.35072 -385.35072 594.06417 2907.0188 6.9654733 -1131.7918 -385.35072 0 942400 -385.38104 -385.38104 -4.9629463 0.63720538 -4.5456605 -10.980384 -385.38104 0 942500 -385.38237 -385.38237 -1.0719959 -7.9893767 9.5100859 -4.7366969 -385.38237 0 942600 -385.38237 -385.38237 0.00027780149 -0.00072914447 0.00037763825 0.0011849107 -385.38237 0 942700 -385.38237 -385.38237 1.1636376e-08 -5.8150434e-08 5.4818596e-08 3.8240968e-08 -385.38237 0 942747 -385.38237 -385.38237 -1.5326477e-08 -5.0509133e-09 1.8744598e-08 -5.9673114e-08 -385.38237 0 Loop time of 0.355713 on 1 procs for 393 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.350716905 -385.382371877 -385.382371877 Force two-norm initial, final = 3.86239 8.02195e-11 Force max component initial, final = 3.58143 7.3727e-11 Final line search alpha, max atom move = 1 7.3727e-11 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31465 | 0.31465 | 0.31465 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006726 | 0.006726 | 0.006726 | 0.0 | 1.89 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.13 Other | | 0.0338 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942747 -384.81236 -384.81236 1585.051 5873.1334 -499.62561 -618.35482 -384.81236 0 942800 -384.85822 -384.85822 -50.084048 -73.010783 -64.266061 -12.975301 -384.85822 0 942900 -384.85895 -384.85895 -0.99190811 -0.94610165 -0.092214654 -1.937408 -384.85895 0 943000 -384.85896 -384.85896 0.1315658 0.25642085 0.069615788 0.068660756 -384.85896 0 943100 -384.85896 -384.85896 0.10870512 -0.085131968 -0.33633148 0.7475788 -384.85896 0 943122 -384.85896 -384.85896 -0.021091385 -0.040943073 -0.019671797 -0.002659286 -384.85896 0 Loop time of 0.337393 on 1 procs for 375 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.812355237 -384.858960488 -384.858960488 Force two-norm initial, final = 7.3079 5.79065e-05 Force max component initial, final = 7.23282 5.0244e-05 Final line search alpha, max atom move = 1 5.0244e-05 Iterations, force evaluations = 375 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30592 | 0.30592 | 0.30592 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065215 | 0.0065215 | 0.0065215 | 0.0 | 1.93 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.12 Other | | 0.02446 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943122 -383.18138 -383.18138 1683.2639 7352.5712 -903.57978 -1399.1997 -383.18138 0 943200 -383.8125 -383.8125 -115.36313 -41.824517 -249.63009 -54.634768 -383.8125 0 943300 -384.13211 -384.13211 -2347.4135 -1942.8286 -2916.3627 -2183.0491 -384.13211 0 943400 -384.15582 -384.15582 -113.57782 -135.65024 -173.04548 -32.037736 -384.15582 0 943500 -384.15589 -384.15589 0.36441985 0.73457018 -0.37401311 0.73270248 -384.15589 0 943600 -384.15589 -384.15589 0.0078810038 0.01478045 0.0088281258 3.4435225e-05 -384.15589 0 943682 -384.15589 -384.15589 0.00040346417 0.00066138377 0.00031330266 0.00023570608 -384.15589 0 Loop time of 0.532843 on 1 procs for 560 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.181377541 -384.155894432 -384.155894432 Force two-norm initial, final = 9.36083 9.43067e-07 Force max component initial, final = 9.06768 8.03767e-07 Final line search alpha, max atom move = 1 8.03767e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48246 | 0.48246 | 0.48246 | 0.0 | 90.55 Neigh | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.08 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 1.98 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.11 Other | | 0.03867 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943682 -382.01702 -382.01702 4059.2315 9333.0701 -1030.1786 3874.8029 -382.01702 0 943700 -382.77546 -382.77546 -433.76427 541.83988 -1361.3167 -481.81602 -382.77546 0 943800 -382.91392 -382.91392 55.503979 137.84955 35.267813 -6.6054248 -382.91392 0 943900 -382.91739 -382.91739 -1.0572287 -1.0395395 -1.0540814 -1.078065 -382.91739 0 944000 -382.9174 -382.9174 1.0656934 1.4987002 1.1828192 0.51556094 -382.9174 0 944100 -382.9174 -382.9174 0.00047272831 0.0012056078 0.0038882075 -0.0036756303 -382.9174 0 944200 -382.9174 -382.9174 6.8309346e-07 3.7643433e-06 -1.0761443e-06 -6.3891853e-07 -382.9174 0 944249 -382.9174 -382.9174 -5.7506744e-08 -2.6988841e-07 8.336499e-08 1.4003192e-08 -382.9174 0 Loop time of 0.518913 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.017022299 -382.917397089 -382.917397089 Force two-norm initial, final = 12.8645 3.56926e-10 Force max component initial, final = 11.4233 3.33999e-10 Final line search alpha, max atom move = 1 3.33999e-10 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46726 | 0.46726 | 0.46726 | 0.0 | 90.05 Neigh | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.08 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 2.07 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.12 Other | | 0.03976 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 15216 ave 15216 max 15216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15216 Ave neighs/atom = 131.172 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944249 -381.12568 -381.12568 4014.4283 6038.4169 -1047.6463 7052.5143 -381.12568 0 944300 -381.90898 -381.90898 351.48314 547.50921 428.78087 78.159341 -381.90898 0 944400 -381.98055 -381.98055 -9.2029164 35.488097 8.2968524 -71.393699 -381.98055 0 944500 -381.98134 -381.98134 -0.87824304 -1.2932933 0.058561617 -1.3999974 -381.98134 0 944600 -381.98135 -381.98135 -0.2200963 -0.28833206 -0.052720329 -0.3192365 -381.98135 0 944700 -381.98135 -381.98135 -0.031858902 -0.011132676 -0.052094768 -0.032349262 -381.98135 0 944800 -381.98135 -381.98135 -0.00025751655 -0.00037910447 5.1808698e-05 -0.00044525389 -381.98135 0 944820 -381.98135 -381.98135 -0.00051638931 -0.00023643155 -0.00058831945 -0.00072441693 -381.98135 0 Loop time of 0.526165 on 1 procs for 571 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.125681262 -381.981351929 -381.981351929 Force two-norm initial, final = 12.1729 1.22034e-06 Force max component initial, final = 8.70102 8.88316e-07 Final line search alpha, max atom move = 1 8.88316e-07 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47423 | 0.47423 | 0.47423 | 0.0 | 90.13 Neigh | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.08 Comm | 0.012207 | 0.012207 | 0.012207 | 0.0 | 2.32 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.03859 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2232 ave 2232 max 2232 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944820 -381.137 -381.137 2811.2429 3253.3542 -481.79206 5662.1665 -381.137 0 944900 -381.54033 -381.54033 242.02171 221.59118 28.848301 475.62566 -381.54033 0 945000 -381.56103 -381.56103 -299.64086 519.23307 -231.5522 -1186.6034 -381.56103 0 945100 -381.58076 -381.58076 4.6705471 16.584639 -10.184146 7.6111483 -381.58076 0 945200 -381.58129 -381.58129 -4.1451391 -2.5777969 -4.9795149 -4.8781056 -381.58129 0 945300 -381.58131 -381.58131 -0.0083447499 -0.03154114 0.03765869 -0.0311518 -381.58131 0 945400 -381.58131 -381.58131 -0.00044447265 -0.00038273815 -0.00055986185 -0.00039081794 -381.58131 0 945500 -381.58131 -381.58131 -8.066529e-05 -3.4055219e-05 -0.00013585214 -7.2088513e-05 -381.58131 0 945600 -381.58131 -381.58131 5.0024003e-09 1.0614275e-09 1.2464091e-08 1.4816826e-09 -381.58131 0 945681 -381.58131 -381.58131 -2.179713e-09 -2.7996797e-09 -1.5648658e-09 -2.1745935e-09 -381.58131 0 Loop time of 0.802631 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.137003885 -381.58130686 -381.58130686 Force two-norm initial, final = 8.59138 5.28187e-12 Force max component initial, final = 7.08707 3.55659e-12 Final line search alpha, max atom move = 1 3.55659e-12 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70811 | 0.70811 | 0.70811 | 0.0 | 88.22 Neigh | 0.017318 | 0.017318 | 0.017318 | 0.0 | 2.16 Comm | 0.017805 | 0.017805 | 0.017805 | 0.0 | 2.22 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.12 Other | | 0.0583 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945681 -381.28077 -381.28077 1148.1145 708.49945 -269.93153 3005.7754 -381.28077 0 945700 -381.39048 -381.39048 336.17348 275.16777 95.245849 638.10684 -381.39048 0 945800 -381.40569 -381.40569 40.316522 69.907313 73.456438 -22.414185 -381.40569 0 945900 -381.40688 -381.40688 24.681621 3.0950513 13.07032 57.879493 -381.40688 0 946000 -381.40702 -381.40702 0.14784612 0.3559775 -0.073049301 0.16061017 -381.40702 0 946100 -381.40702 -381.40702 0.00021894981 0.00079016378 0.00025024028 -0.00038355461 -381.40702 0 946200 -381.40702 -381.40702 2.6811291e-05 4.554818e-05 2.3089052e-05 1.1796642e-05 -381.40702 0 946257 -381.40702 -381.40702 -5.7849666e-07 -9.0071237e-07 6.8370064e-09 -8.4161461e-07 -381.40702 0 Loop time of 0.525671 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.280768379 -381.407016005 -381.407016005 Force two-norm initial, final = 4.20421 1.96367e-09 Force max component initial, final = 3.81189 1.14642e-09 Final line search alpha, max atom move = 1 1.14642e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47214 | 0.47214 | 0.47214 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011962 | 0.011962 | 0.011962 | 0.0 | 2.28 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.04083 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946257 -381.1633 -381.1633 1010.4157 424.2067 -82.454391 2689.4947 -381.1633 0 946300 -381.24608 -381.24608 -309.5681 -414.88301 -524.20632 10.385029 -381.24608 0 946400 -381.25204 -381.25204 -5.2248292 56.220103 -45.790292 -26.104299 -381.25204 0 946500 -381.25215 -381.25215 0.25673408 0.39327945 0.12973637 0.24718642 -381.25215 0 946600 -381.25215 -381.25215 0.045947904 0.11242713 -0.0040984126 0.029514997 -381.25215 0 946686 -381.25215 -381.25215 0.0032090593 0.00025265573 8.7965589e-05 0.0092865565 -381.25215 0 Loop time of 0.381583 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.16329714 -381.252148056 -381.252148056 Force two-norm initial, final = 3.67115 2.97094e-05 Force max component initial, final = 3.42337 1.18251e-05 Final line search alpha, max atom move = 1 1.18251e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34485 | 0.34485 | 0.34485 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075688 | 0.0075688 | 0.0075688 | 0.0 | 1.98 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.12 Other | | 0.02862 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946686 -381.08012 -381.08012 938.8881 353.39724 137.99642 2325.2706 -381.08012 0 946700 -381.12238 -381.12238 580.45159 403.09106 634.03491 704.22878 -381.12238 0 946800 -381.1302 -381.1302 -7.3729254 -10.132436 -3.8388803 -8.1474602 -381.1302 0 946900 -381.13022 -381.13022 0.1248567 0.13641443 1.0904919 -0.85233627 -381.13022 0 947000 -381.13022 -381.13022 -0.033036271 -0.010522162 -0.14793202 0.059345371 -381.13022 0 947100 -381.13022 -381.13022 -0.00014607728 -0.00012919893 -0.00050608287 0.00019704997 -381.13022 0 947200 -381.13022 -381.13022 -2.4004101e-09 4.52653e-08 -1.4250917e-08 -3.8215613e-08 -381.13022 0 947270 -381.13022 -381.13022 3.0852198e-10 9.8817191e-10 -3.0025886e-09 2.9399826e-09 -381.13022 0 Loop time of 0.531424 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.080124454 -381.13021858 -381.13021858 Force two-norm initial, final = 3.15305 6.47309e-12 Force max component initial, final = 2.96993 3.84479e-12 Final line search alpha, max atom move = 1 3.84479e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48012 | 0.48012 | 0.48012 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010845 | 0.010845 | 0.010845 | 0.0 | 2.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.12 Other | | 0.03969 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947270 -381.03231 -381.03231 607.36448 242.42153 180.0261 1399.6458 -381.03231 0 947300 -381.05191 -381.05191 -16.641965 -38.738689 37.595315 -48.782522 -381.05191 0 947400 -381.05306 -381.05306 -4.5551045 -21.999898 10.489183 -2.1545984 -381.05306 0 947500 -381.05308 -381.05308 -0.41932246 -0.65080216 -0.37984494 -0.22732029 -381.05308 0 947600 -381.05308 -381.05308 -0.054075347 0.04622038 -0.06122685 -0.14721957 -381.05308 0 947700 -381.05308 -381.05308 2.7637032e-05 1.798683e-06 3.8845565e-05 4.2266849e-05 -381.05308 0 947740 -381.05308 -381.05308 9.3722148e-06 1.1435226e-05 7.7537009e-06 8.927718e-06 -381.05308 0 Loop time of 0.425237 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.032307083 -381.05307547 -381.05307547 Force two-norm initial, final = 1.94131 2.1148e-08 Force max component initial, final = 1.79251 1.46646e-08 Final line search alpha, max atom move = 1 1.46646e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38271 | 0.38271 | 0.38271 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084538 | 0.0084538 | 0.0084538 | 0.0 | 1.99 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.12 Other | | 0.03349 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947740 -380.97787 -380.97787 435.78883 346.52801 46.851982 913.98649 -380.97787 0 947800 -380.98629 -380.98629 -13.091249 -14.802892 -18.192191 -6.2786647 -380.98629 0 947900 -380.98632 -380.98632 0.88070266 -1.6213624 3.240743 1.0227274 -380.98632 0 948000 -380.98632 -380.98632 0.039643515 0.01378037 0.07360837 0.031541804 -380.98632 0 948053 -380.98632 -380.98632 -0.0056008836 0.0144361 -0.010337221 -0.02090153 -380.98632 0 Loop time of 0.289121 on 1 procs for 313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.977873315 -380.986319931 -380.986319931 Force two-norm initial, final = 1.31623 3.67022e-05 Force max component initial, final = 1.17236 2.68178e-05 Final line search alpha, max atom move = 1 2.68178e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26029 | 0.26029 | 0.26029 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059981 | 0.0059981 | 0.0059981 | 0.0 | 2.07 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.12 Other | | 0.02242 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948053 -380.91243 -380.91243 350.96323 290.64964 195.50159 566.73848 -380.91243 0 948100 -380.91631 -380.91631 -22.5452 -31.708594 -36.909975 0.98297005 -380.91631 0 948200 -380.9168 -380.9168 3.7013784 -3.1635732 3.8009221 10.466786 -380.9168 0 948300 -380.91681 -380.91681 0.90686423 4.8730727 -2.1636173 0.0111372 -380.91681 0 948400 -380.91681 -380.91681 0.018647169 0.030688679 -0.072747116 0.097999945 -380.91681 0 948500 -380.91681 -380.91681 9.7585234e-06 6.8989693e-05 2.6008694e-05 -6.5722816e-05 -380.91681 0 948574 -380.91681 -380.91681 -3.8253262e-08 -1.0966544e-08 -2.0897774e-08 -8.289547e-08 -380.91681 0 Loop time of 0.477297 on 1 procs for 521 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.912430186 -380.916808999 -380.916808999 Force two-norm initial, final = 0.873495 1.1124e-10 Force max component initial, final = 0.727699 1.0645e-10 Final line search alpha, max atom move = 1 1.0645e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43169 | 0.43169 | 0.43169 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095325 | 0.0095325 | 0.0095325 | 0.0 | 2.00 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.11 Other | | 0.03545 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948574 -380.85559 -380.85559 436.45734 597.00253 302.96614 409.40336 -380.85559 0 948600 -380.85769 -380.85769 26.162857 89.000925 -5.3200127 -5.19234 -380.85769 0 948700 -380.85846 -380.85846 -0.45609492 -0.81660424 3.6836069 -4.2352874 -380.85846 0 948800 -380.85847 -380.85847 -0.14298115 -2.7516118 2.3472508 -0.024582499 -380.85847 0 948900 -380.85847 -380.85847 0.038552716 0.070838002 0.081736952 -0.036916806 -380.85847 0 949000 -380.85847 -380.85847 5.9723934e-06 4.3565888e-06 -5.5269176e-06 1.9087509e-05 -380.85847 0 949100 -380.85847 -380.85847 4.7290722e-09 8.9715423e-09 -1.7422773e-09 6.9579516e-09 -380.85847 0 949132 -380.85847 -380.85847 1.976489e-09 9.8404878e-09 -3.3613906e-09 -5.4963001e-10 -380.85847 0 Loop time of 0.487752 on 1 procs for 558 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.855585945 -380.858466595 -380.858466595 Force two-norm initial, final = 1.01346 1.62514e-11 Force max component initial, final = 0.767186 1.26521e-11 Final line search alpha, max atom move = 1 1.26521e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43968 | 0.43968 | 0.43968 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010443 | 0.010443 | 0.010443 | 0.0 | 2.14 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.11 Other | | 0.03695 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949132 -380.83682 -380.83682 283.06285 521.11401 324.70456 3.3699891 -380.83682 0 949200 -380.84056 -380.84056 8.9828884 -0.96510987 11.06635 16.847425 -380.84056 0 949300 -380.84059 -380.84059 -3.266626 -3.5623916 -2.7873268 -3.4501597 -380.84059 0 949400 -380.84059 -380.84059 -0.056311415 -0.040563222 -0.064599372 -0.06377165 -380.84059 0 949500 -380.84059 -380.84059 -6.0757195e-06 -2.9941846e-05 -6.1477236e-05 7.3191924e-05 -380.84059 0 949600 -380.84059 -380.84059 -2.9484691e-10 6.326818e-10 -4.6151569e-10 -1.0557068e-09 -380.84059 0 949616 -380.84059 -380.84059 1.5152913e-09 1.5787698e-09 1.9430743e-09 1.0240296e-09 -380.84059 0 Loop time of 0.440013 on 1 procs for 484 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.836816409 -380.840590945 -380.840590945 Force two-norm initial, final = 0.825895 4.07646e-12 Force max component initial, final = 0.670205 2.49921e-12 Final line search alpha, max atom move = 1 2.49921e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39679 | 0.39679 | 0.39679 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087483 | 0.0087483 | 0.0087483 | 0.0 | 1.99 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.13 Other | | 0.03382 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949616 -380.82626 -380.82626 -129.52918 86.657893 227.32027 -702.56571 -380.82626 0 949700 -380.85738 -380.85738 -22.74307 43.728749 -79.934003 -32.023957 -380.85738 0 949800 -380.86826 -380.86826 -31.232553 -45.732613 -40.906902 -7.0581427 -380.86826 0 949900 -380.87172 -380.87172 -29.144918 -110.59776 108.75676 -85.593757 -380.87172 0 950000 -380.87243 -380.87243 -4.3038872 1.2121445 -12.418856 -1.7049504 -380.87243 0 950100 -380.87244 -380.87244 0.20488152 0.42428788 -0.18410995 0.37446665 -380.87244 0 950200 -380.87244 -380.87244 0.0012602177 0.0063820591 -0.0087877255 0.0061863195 -380.87244 0 950234 -380.87244 -380.87244 0.00034928444 -0.00027976418 0.0026941089 -0.0013664914 -380.87244 0 Loop time of 0.569487 on 1 procs for 618 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.826262963 -380.872436314 -380.872436314 Force two-norm initial, final = 1.04263 6.28006e-06 Force max component initial, final = 0.903682 3.44317e-06 Final line search alpha, max atom move = 1 3.44317e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49876 | 0.49876 | 0.49876 | 0.0 | 87.58 Neigh | 0.016686 | 0.016686 | 0.016686 | 0.0 | 2.93 Comm | 0.011856 | 0.011856 | 0.011856 | 0.0 | 2.08 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.04145 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950234 -381.08751 -381.08751 -986.22193 -378.48885 -118.13968 -2462.0373 -381.08751 0 950300 -381.18174 -381.18174 -213.97655 -59.21967 -432.45239 -150.25759 -381.18174 0 950400 -381.18368 -381.18368 -2.9729615 9.7611098 -2.4464068 -16.233588 -381.18368 0 950500 -381.18371 -381.18371 1.2817375 1.1555093 1.6807312 1.0089719 -381.18371 0 950600 -381.18371 -381.18371 0.0079207678 -0.069022468 0.091264499 0.0015202725 -381.18371 0 950700 -381.18371 -381.18371 0.025485314 0.013124565 0.032336862 0.030994516 -381.18371 0 950711 -381.18371 -381.18371 0.00027479601 0.012173381 -0.011311246 -3.7746836e-05 -381.18371 0 Loop time of 0.436445 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.087505829 -381.183708787 -381.183708787 Force two-norm initial, final = 3.31311 2.88188e-05 Force max component initial, final = 3.14337 1.54767e-05 Final line search alpha, max atom move = 1 1.54767e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38734 | 0.38734 | 0.38734 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015681 | 0.015681 | 0.015681 | 0.0 | 3.59 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.13 Other | | 0.03278 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950711 -381.49199 -381.49199 -860.28908 -306.91978 -5.4041545 -2268.5433 -381.49199 0 950800 -381.56358 -381.56358 -9.9857862 10.836428 -7.8296825 -32.964104 -381.56358 0 950900 -381.56363 -381.56363 -0.19416328 -0.41070006 0.15474735 -0.32653713 -381.56363 0 951000 -381.56363 -381.56363 -0.0016713143 -0.0026092403 -0.0014790983 -0.00092560431 -381.56363 0 951100 -381.56363 -381.56363 3.3348039e-07 -2.3011485e-07 1.2076731e-06 2.2882943e-08 -381.56363 0 951197 -381.56363 -381.56363 5.4489187e-09 8.8586814e-09 8.2700061e-09 -7.8193155e-10 -381.56363 0 Loop time of 0.437882 on 1 procs for 486 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.491985528 -381.56362757 -381.56362757 Force two-norm initial, final = 3.07843 1.73245e-11 Force max component initial, final = 2.88505 1.12352e-11 Final line search alpha, max atom move = 1 1.12352e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39435 | 0.39435 | 0.39435 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008847 | 0.008847 | 0.008847 | 0.0 | 2.02 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.11 Other | | 0.03414 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951197 -381.85069 -381.85069 -889.43444 -766.119 178.21868 -2080.403 -381.85069 0 951200 -381.86366 -381.86366 1516.3105 658.09425 -155.36295 4046.2001 -381.86366 0 951300 -381.94107 -381.94107 93.068738 93.854621 36.076814 149.27478 -381.94107 0 951400 -381.94116 -381.94116 -0.90383352 -0.32842436 -0.93855484 -1.4445214 -381.94116 0 951500 -381.94116 -381.94116 -0.01808689 -0.099624769 0.076914047 -0.031549948 -381.94116 0 951600 -381.94116 -381.94116 0.00072406526 0.00083600671 0.001067336 0.00026885311 -381.94116 0 951700 -381.94116 -381.94116 6.9811488e-06 1.566877e-05 5.067691e-06 2.0698495e-07 -381.94116 0 951727 -381.94116 -381.94116 6.3665067e-06 6.7566236e-06 4.9380709e-06 7.4048257e-06 -381.94116 0 Loop time of 0.473493 on 1 procs for 530 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.850694549 -381.941157394 -381.941157394 Force two-norm initial, final = 3.01015 1.41772e-08 Force max component initial, final = 2.63868 9.38917e-09 Final line search alpha, max atom move = 1 9.38917e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42722 | 0.42722 | 0.42722 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095813 | 0.0095813 | 0.0095813 | 0.0 | 2.02 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.12 Other | | 0.03602 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951727 -382.22749 -382.22749 -1503.5661 -1990.97 -108.96124 -2410.767 -382.22749 0 951800 -382.39467 -382.39467 51.530191 94.371875 43.347846 16.870852 -382.39467 0 951900 -382.39958 -382.39958 -3.9710633 -22.035543 -8.8979878 19.020341 -382.39958 0 952000 -382.39995 -382.39995 3.1509926 3.5323116 7.0428581 -1.122192 -382.39995 0 952100 -382.4 -382.4 -0.032316907 0.041966706 0.028913713 -0.16783114 -382.4 0 952200 -382.4 -382.4 4.776065e-07 4.3264473e-06 8.0049714e-06 -1.0898599e-05 -382.4 0 952208 -382.4 -382.4 9.5001417e-07 -1.5146912e-06 6.5899141e-06 -2.2251803e-06 -382.4 0 Loop time of 0.458906 on 1 procs for 481 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.2274929 -382.399999623 -382.399999623 Force two-norm initial, final = 4.10954 4.45673e-08 Force max component initial, final = 3.04818 1.40396e-08 Final line search alpha, max atom move = 1 1.40396e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40169 | 0.40169 | 0.40169 | 0.0 | 87.53 Neigh | 0.012542 | 0.012542 | 0.012542 | 0.0 | 2.73 Comm | 0.0096548 | 0.0096548 | 0.0096548 | 0.0 | 2.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.11 Other | | 0.03441 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952208 -382.75826 -382.75826 -1045.1011 -1589.2266 461.50729 -2007.5842 -382.75826 0 952300 -383.21207 -383.21207 -187.45763 -443.07381 14.506331 -133.80541 -383.21207 0 952400 -383.25346 -383.25346 -32.03855 -87.720667 -10.105974 1.7109904 -383.25346 0 952500 -383.25352 -383.25352 -0.65780022 -1.0127742 -0.59977233 -0.36085417 -383.25352 0 952600 -383.25352 -383.25352 -0.065371581 -0.084185556 -0.06181734 -0.050111847 -383.25352 0 952700 -383.25352 -383.25352 -0.001303606 0.0017267144 0.00047776401 -0.0061152964 -383.25352 0 952800 -383.25352 -383.25352 0.00043743294 8.208284e-06 -0.001388707 0.0026927975 -383.25352 0 952900 -383.25352 -383.25352 -0.00044797705 -0.0037638489 0.0020484306 0.00037148714 -383.25352 0 953000 -383.25352 -383.25352 -4.3701737e-09 -7.5828219e-09 -1.8354537e-08 1.2826838e-08 -383.25352 0 953100 -383.25352 -383.25352 5.2080566e-09 2.3605753e-10 7.3637688e-09 8.0243435e-09 -383.25352 0 953102 -383.25352 -383.25352 9.6258207e-10 2.6987602e-10 8.8618439e-10 1.7316858e-09 -383.25352 0 Loop time of 0.849979 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.758263876 -383.253518439 -383.253518439 Force two-norm initial, final = 3.42732 3.05459e-12 Force max component initial, final = 2.51933 2.18155e-12 Final line search alpha, max atom move = 1 2.18155e-12 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76728 | 0.76728 | 0.76728 | 0.0 | 90.27 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.05 Comm | 0.016458 | 0.016458 | 0.016458 | 0.0 | 1.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.12 Other | | 0.06457 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 132.345 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953102 -383.86754 -383.86754 -2085.0528 -3223.259 -107.68467 -2924.2146 -383.86754 0 953200 -384.28347 -384.28347 41.076401 413.53893 -370.72193 80.412205 -384.28347 0 953300 -384.28811 -384.28811 -4.8033321 -7.0073064 -5.4025323 -2.0001575 -384.28811 0 953400 -384.28816 -384.28816 0.83548164 0.78785409 1.5789966 0.1395942 -384.28816 0 953500 -384.28816 -384.28816 0.035758618 0.046550101 0.029371102 0.031354652 -384.28816 0 953600 -384.28816 -384.28816 1.1263187e-06 7.5319151e-06 -9.2166864e-06 5.0637275e-06 -384.28816 0 953700 -384.28816 -384.28816 2.279712e-07 2.2746937e-07 2.4472649e-07 2.1171776e-07 -384.28816 0 953800 -384.28816 -384.28816 3.2326009e-09 1.7788652e-09 7.0729262e-09 8.4601146e-10 -384.28816 0 953816 -384.28816 -384.28816 -8.098479e-10 -2.4373661e-09 -5.8805455e-10 5.958769e-10 -384.28816 0 Loop time of 0.692092 on 1 procs for 714 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.86754448 -384.288160861 -384.288160861 Force two-norm initial, final = 5.58386 3.66448e-12 Force max component initial, final = 3.99455 2.99084e-12 Final line search alpha, max atom move = 1 2.99084e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60467 | 0.60467 | 0.60467 | 0.0 | 87.37 Neigh | 0.022224 | 0.022224 | 0.022224 | 0.0 | 3.21 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 2.16 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.12 Other | | 0.04933 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15216 ave 15216 max 15216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15216 Ave neighs/atom = 131.172 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953816 -385.0539 -385.0539 -1631.3919 -3235.7262 204.29018 -1862.7396 -385.0539 0 953900 -385.28877 -385.28877 -5.5802363 -7.4932646 5.329363 -14.576807 -385.28877 0 954000 -385.29049 -385.29049 -6.7214104 80.424412 -79.100001 -21.488642 -385.29049 0 954100 -385.29051 -385.29051 0.042123693 0.072607273 0.004700749 0.049063058 -385.29051 0 954200 -385.29051 -385.29051 9.8223539e-07 1.0963017e-06 9.1687689e-07 9.3352756e-07 -385.29051 0 954284 -385.29051 -385.29051 1.4723535e-09 7.6026519e-10 -2.6574376e-09 6.3142331e-09 -385.29051 0 Loop time of 0.435602 on 1 procs for 468 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.053900643 -385.290514104 -385.290514104 Force two-norm initial, final = 4.75252 9.2282e-12 Force max component initial, final = 3.97534 7.75601e-12 Final line search alpha, max atom move = 1 7.75601e-12 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39404 | 0.39404 | 0.39404 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086911 | 0.0086911 | 0.0086911 | 0.0 | 2.00 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.11 Other | | 0.03233 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 15288 ave 15288 max 15288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15288 Ave neighs/atom = 131.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954284 -385.81964 -385.81964 -956.02149 -2200.9462 87.825129 -754.94337 -385.81964 0 954300 -385.88515 -385.88515 -60.492824 -36.821207 -55.041444 -89.61582 -385.88515 0 954400 -385.89323 -385.89323 -16.44082 -13.251305 -7.1145885 -28.956566 -385.89323 0 954500 -385.89353 -385.89353 0.12301413 2.3814877 0.96153105 -2.9739764 -385.89353 0 954600 -385.89353 -385.89353 -0.68731398 -1.4148235 0.10921814 -0.75633654 -385.89353 0 954700 -385.89353 -385.89353 0.00019134349 -0.00237082 -0.0047489817 0.0076938322 -385.89353 0 954800 -385.89353 -385.89353 1.5169278e-08 3.3343047e-07 -6.008669e-07 3.1294426e-07 -385.89353 0 954900 -385.89353 -385.89353 5.3804895e-09 7.2791443e-09 1.0384503e-08 -1.5221785e-09 -385.89353 0 954921 -385.89353 -385.89353 3.7373282e-09 9.5672575e-09 1.1509837e-09 4.9374345e-10 -385.89353 0 Loop time of 0.59703 on 1 procs for 637 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.819644303 -385.893530253 -385.893530253 Force two-norm initial, final = 2.95792 1.2041e-11 Force max component initial, final = 2.69081 1.16957e-11 Final line search alpha, max atom move = 1 1.16957e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53894 | 0.53894 | 0.53894 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012478 | 0.012478 | 0.012478 | 0.0 | 2.09 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.12 Other | | 0.04476 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 15316 ave 15316 max 15316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15316 Ave neighs/atom = 132.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954921 -386.20471 -386.20471 -1800.7768 -2842.2259 -1033.7584 -1526.3462 -386.20471 0 955000 -386.28375 -386.28375 18.792028 15.846108 46.211917 -5.681941 -386.28375 0 955100 -386.28468 -386.28468 -9.0922673 -13.037881 -5.6630764 -8.5758448 -386.28468 0 955200 -386.28469 -386.28469 -0.0396308 -0.047252727 -0.036290476 -0.035349195 -386.28469 0 955300 -386.28469 -386.28469 3.7841906e-07 1.5000793e-07 2.7051663e-06 -1.7199171e-06 -386.28469 0 955400 -386.28469 -386.28469 2.59443e-08 8.5030882e-10 2.7323406e-08 4.9659186e-08 -386.28469 0 955420 -386.28469 -386.28469 3.6507808e-09 -7.0713219e-09 -1.4796181e-09 1.9503282e-08 -386.28469 0 Loop time of 0.45618 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.204712214 -386.28468553 -386.28468553 Force two-norm initial, final = 4.22434 2.54641e-11 Force max component initial, final = 3.46775 2.37721e-11 Final line search alpha, max atom move = 1 2.37721e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4128 | 0.4128 | 0.4128 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088558 | 0.0088558 | 0.0088558 | 0.0 | 1.94 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.12 Other | | 0.03389 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955420 -386.55802 -386.55802 -2200.7486 -2994.6002 -1751.8952 -1855.7504 -386.55802 0 955500 -386.68687 -386.68687 -78.863273 -56.766269 -86.746828 -93.076723 -386.68687 0 955600 -386.68882 -386.68882 -2.746272 -6.6426781 -4.3499118 2.7537738 -386.68882 0 955700 -386.68883 -386.68883 -0.34737831 -0.50947261 -0.12742514 -0.40523717 -386.68883 0 955800 -386.68883 -386.68883 1.0926147e-05 1.565403e-06 1.4776396e-05 1.6436643e-05 -386.68883 0 955828 -386.68883 -386.68883 -1.9267663e-09 -9.7430175e-08 -6.8548101e-09 9.8504687e-08 -386.68883 0 Loop time of 0.372905 on 1 procs for 408 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.558020431 -386.688827437 -386.688827437 Force two-norm initial, final = 4.89984 1.6886e-10 Force max component initial, final = 3.64154 1.19714e-10 Final line search alpha, max atom move = 1 1.19714e-10 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33783 | 0.33783 | 0.33783 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068247 | 0.0068247 | 0.0068247 | 0.0 | 1.83 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.02773 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15360 ave 15360 max 15360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15360 Ave neighs/atom = 132.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955828 -386.96879 -386.96879 -2632.4176 -2489.8457 -2063.366 -3344.0411 -386.96879 0 955900 -387.19349 -387.19349 106.81451 131.79663 53.78972 134.85717 -387.19349 0 956000 -387.19663 -387.19663 -2.8866493 1.6490977 -1.9577809 -8.3512646 -387.19663 0 956100 -387.19667 -387.19667 -0.0027787107 0.016950307 -0.0088763077 -0.016410131 -387.19667 0 956200 -387.19667 -387.19667 -3.2875218e-08 9.0833773e-08 -1.2846053e-07 -6.0998898e-08 -387.19667 0 956300 -387.19667 -387.19667 7.2464954e-09 4.0053209e-09 1.1167244e-08 6.5669209e-09 -387.19667 0 956306 -387.19667 -387.19667 -1.4472815e-08 -4.6005922e-08 1.0037021e-08 -7.4495458e-09 -387.19667 0 Loop time of 0.448014 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.968792262 -387.196665728 -387.196665728 Force two-norm initial, final = 5.75685 5.76181e-11 Force max component initial, final = 4.0493 5.54402e-11 Final line search alpha, max atom move = 1 5.54402e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40638 | 0.40638 | 0.40638 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085638 | 0.0085638 | 0.0085638 | 0.0 | 1.91 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.13 Other | | 0.0324 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956306 -387.66679 -387.66679 -3005.9762 -2644.9893 -2470.4673 -3902.4722 -387.66679 0 956400 -388.0428 -388.0428 -64.351227 -83.016798 -209.69244 99.655561 -388.0428 0 956500 -388.04982 -388.04982 -3.8593796 -15.56658 4.7872775 -0.79883691 -388.04982 0 956600 -388.04983 -388.04983 0.022920245 0.028160427 0.021521129 0.01907918 -388.04983 0 956700 -388.04983 -388.04983 -1.6682781e-06 3.6625047e-05 -2.5232757e-05 -1.6397124e-05 -388.04983 0 956704 -388.04983 -388.04983 7.8743443e-10 -8.0095206e-08 -5.6185794e-07 6.4431545e-07 -388.04983 0 Loop time of 0.392396 on 1 procs for 398 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.666793224 -388.049826795 -388.049826795 Force two-norm initial, final = 6.55179 6.2318e-09 Force max component initial, final = 4.69672 1.90302e-09 Final line search alpha, max atom move = 1 1.90302e-09 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34199 | 0.34199 | 0.34199 | 0.0 | 87.15 Neigh | 0.014444 | 0.014444 | 0.014444 | 0.0 | 3.68 Comm | 0.0079412 | 0.0079412 | 0.0079412 | 0.0 | 2.02 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.11 Other | | 0.02751 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15768 ave 15768 max 15768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15768 Ave neighs/atom = 135.931 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956704 -388.67521 -388.67521 -2581.6055 -1567.0257 -2755.5887 -3422.2022 -388.67521 0 956800 -389.01724 -389.01724 11.909668 49.468496 -46.64228 32.902788 -389.01724 0 956900 -389.01927 -389.01927 2.0456567 1.8403545 8.070952 -3.7743365 -389.01927 0 957000 -389.01927 -389.01927 -0.030237183 0.11359105 0.051017624 -0.25532023 -389.01927 0 957100 -389.01927 -389.01927 -0.0037681662 -0.0054009667 -0.0023703013 -0.0035332306 -389.01927 0 957149 -389.01927 -389.01927 5.6929571e-07 -9.0984214e-07 5.499469e-06 -2.8817398e-06 -389.01927 0 Loop time of 0.416198 on 1 procs for 445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.675210333 -389.019272684 -389.019272684 Force two-norm initial, final = 5.75717 7.53143e-09 Force max component initial, final = 4.08817 6.54598e-09 Final line search alpha, max atom move = 1 6.54598e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3778 | 0.3778 | 0.3778 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078919 | 0.0078919 | 0.0078919 | 0.0 | 1.90 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.12 Other | | 0.02996 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15752 ave 15752 max 15752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15752 Ave neighs/atom = 135.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957149 -389.04359 -389.04359 338.11122 690.07401 86.026645 238.23301 -389.04359 0 957200 -389.13294 -389.13294 -2.9319406 -22.495281 32.11733 -18.417871 -389.13294 0 957300 -389.13308 -389.13308 -0.012849337 0.013168249 0.00020521843 -0.051921478 -389.13308 0 957397 -389.13308 -389.13308 -0.00011250606 -0.00013173633 -0.00010477942 -0.00010100244 -389.13308 0 Loop time of 0.243398 on 1 procs for 248 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043594516 -389.133076247 -389.133076247 Force two-norm initial, final = 1.31458 2.34504e-07 Force max component initial, final = 0.820888 1.56669e-07 Final line search alpha, max atom move = 1 1.56669e-07 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22203 | 0.22203 | 0.22203 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043013 | 0.0043013 | 0.0043013 | 0.0 | 1.77 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.13 Other | | 0.0167 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957397 -387.98893 -387.98893 2768.7919 1896.2545 3405.4707 3004.6504 -387.98893 0 957400 -388.00722 -388.00722 3052.9994 3798.9367 2311.5398 3048.5218 -388.00722 0 957500 -388.16794 -388.16794 -0.25919131 0.10432649 0.40460593 -1.2865063 -388.16794 0 957600 -388.16794 -388.16794 -0.10489185 -0.095318005 -0.13539789 -0.083959661 -388.16794 0 957700 -388.16794 -388.16794 -0.039660829 -0.019170575 -0.016369995 -0.083441917 -388.16794 0 957800 -388.16794 -388.16794 0.00066097858 0.00060674451 0.00065083059 0.00072536063 -388.16794 0 957880 -388.16794 -388.16794 5.3008516e-08 8.333271e-08 4.4551208e-08 3.1141629e-08 -388.16794 0 Loop time of 0.449173 on 1 procs for 483 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.988932092 -388.16794415 -388.16794415 Force two-norm initial, final = 6.0052 1.22053e-10 Force max component initial, final = 4.05094 9.94727e-11 Final line search alpha, max atom move = 1 9.94727e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40576 | 0.40576 | 0.40576 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084748 | 0.0084748 | 0.0084748 | 0.0 | 1.89 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.12 Other | | 0.03433 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957880 -386.15747 -386.15747 6255.122 6255.3959 6586.5853 5923.3849 -386.15747 0 957900 -386.58528 -386.58528 -63.158584 4.0796056 20.848556 -214.40391 -386.58528 0 958000 -386.61376 -386.61376 10.073362 16.975618 5.911506 7.3329612 -386.61376 0 958100 -386.6138 -386.6138 -0.12294747 -0.22655349 -0.01604801 -0.1262409 -386.6138 0 958200 -386.6138 -386.6138 -0.12790497 -0.25898687 -0.060222291 -0.064505747 -386.6138 0 958300 -386.6138 -386.6138 -0.00012029134 6.96037e-06 -4.4327594e-05 -0.0003235068 -386.6138 0 958342 -386.6138 -386.6138 -0.00020713632 -0.00027310037 -0.00012539398 -0.0002229146 -386.6138 0 Loop time of 0.445968 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.157472204 -386.613795141 -386.613795141 Force two-norm initial, final = 13.1162 4.49447e-07 Force max component initial, final = 7.85509 3.27714e-07 Final line search alpha, max atom move = 1 3.27714e-07 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4049 | 0.4049 | 0.4049 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086131 | 0.0086131 | 0.0086131 | 0.0 | 1.93 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.12 Other | | 0.0318 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958342 -384.53353 -384.53353 7769.5377 6187.6697 7907.0395 9213.9038 -384.53353 0 958400 -385.25265 -385.25265 339.55922 1614.1697 -412.54343 -182.94866 -385.25265 0 958500 -385.2943 -385.2943 -60.797324 -110.50961 -53.763981 -18.118378 -385.2943 0 958600 -385.2952 -385.2952 1.9737492 -4.5509776 1.7839585 8.6882667 -385.2952 0 958700 -385.29521 -385.29521 0.15724471 0.18102812 0.060153099 0.23055291 -385.29521 0 958800 -385.29521 -385.29521 0.0027356592 0.022919672 -0.0096466461 -0.0050660486 -385.29521 0 958900 -385.29521 -385.29521 0.0003139072 -0.00054921185 0.0013674215 0.00012351192 -385.29521 0 959000 -385.29521 -385.29521 4.9606221e-06 9.022158e-06 -4.9285124e-06 1.0788221e-05 -385.29521 0 959011 -385.29521 -385.29521 -9.4783376e-07 -9.4684888e-06 4.1483341e-06 2.4766534e-06 -385.29521 0 Loop time of 0.620923 on 1 procs for 669 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.533531922 -385.29521132 -385.29521132 Force two-norm initial, final = 16.5853 1.69811e-08 Force max component initial, final = 11.0638 1.15002e-08 Final line search alpha, max atom move = 1 1.15002e-08 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5567 | 0.5567 | 0.5567 | 0.0 | 89.66 Neigh | 0.0029721 | 0.0029721 | 0.0029721 | 0.0 | 0.48 Comm | 0.016138 | 0.016138 | 0.016138 | 0.0 | 2.60 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.11 Other | | 0.04431 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959011 -383.84164 -383.84164 6298.8346 5201.1368 5787.6409 7907.726 -383.84164 0 959100 -384.31424 -384.31424 -57.224091 -113.01786 -56.179647 -2.4747645 -384.31424 0 959200 -384.32525 -384.32525 -51.583667 -3.8352207 -83.987491 -66.928289 -384.32525 0 959300 -384.32541 -384.32541 -1.9589128 0.6487511 -6.2847108 -0.24077879 -384.32541 0 959400 -384.32543 -384.32543 0.7479206 1.9100593 1.7478379 -1.4141354 -384.32543 0 959500 -384.32543 -384.32543 0.0080438726 0.0023492733 0.012694474 0.0090878705 -384.32543 0 959521 -384.32543 -384.32543 0.0037876001 0.0022762314 0.0073969705 0.0016895983 -384.32543 0 Loop time of 0.521187 on 1 procs for 510 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.841638016 -384.325429221 -384.325429221 Force two-norm initial, final = 13.6684 1.14184e-05 Force max component initial, final = 9.59599 9.08112e-06 Final line search alpha, max atom move = 1 9.08112e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45519 | 0.45519 | 0.45519 | 0.0 | 87.34 Neigh | 0.020204 | 0.020204 | 0.020204 | 0.0 | 3.88 Comm | 0.010198 | 0.010198 | 0.010198 | 0.0 | 1.96 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.11 Other | | 0.0349 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959521 -383.29886 -383.29886 4336.6986 3867.3548 3206.9031 5935.8377 -383.29886 0 959600 -383.826 -383.826 -195.33357 25.241303 -432.62465 -178.61735 -383.826 0 959700 -383.88537 -383.88537 110.4172 157.16144 124.50437 49.585787 -383.88537 0 959800 -383.88631 -383.88631 -15.412699 -8.0170145 -25.708641 -12.51244 -383.88631 0 959900 -383.88631 -383.88631 -0.13188843 -0.10043133 -0.14198286 -0.15325111 -383.88631 0 960000 -383.88631 -383.88631 9.3322889e-06 6.1891367e-06 1.1802654e-05 1.0005076e-05 -383.88631 0 960100 -383.88631 -383.88631 3.0813548e-07 4.2275117e-07 2.6329657e-07 2.3835869e-07 -383.88631 0 960191 -383.88631 -383.88631 3.3867567e-09 6.2782519e-09 9.5011064e-10 2.9319074e-09 -383.88631 0 Loop time of 0.642247 on 1 procs for 670 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.298857614 -383.886313487 -383.886313487 Force two-norm initial, final = 9.68715 1.14917e-11 Force max component initial, final = 7.27097 7.78042e-12 Final line search alpha, max atom move = 1 7.78042e-12 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56704 | 0.56704 | 0.56704 | 0.0 | 88.29 Neigh | 0.014285 | 0.014285 | 0.014285 | 0.0 | 2.22 Comm | 0.01317 | 0.01317 | 0.01317 | 0.0 | 2.05 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.11 Other | | 0.0469 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960191 -383.29748 -383.29748 2580.4157 1449.9614 1610.7847 4680.501 -383.29748 0 960200 -383.38335 -383.38335 1604.738 2777.0643 -165.76666 2202.9164 -383.38335 0 960300 -383.45373 -383.45373 -16.685396 3.4874813 -15.369715 -38.173954 -383.45373 0 960400 -383.45443 -383.45443 -0.32878061 -1.1010113 0.84147335 -0.72680383 -383.45443 0 960500 -383.45446 -383.45446 0.015343826 -0.56895142 0.10078975 0.51419314 -383.45446 0 960548 -383.45446 -383.45446 -0.005019356 -0.0088729799 -0.010089348 0.0039042597 -383.45446 0 Loop time of 0.317056 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.297476352 -383.45445867 -383.45445867 Force two-norm initial, final = 6.49845 3.54961e-05 Force max component initial, final = 5.8075 1.25934e-05 Final line search alpha, max atom move = 1 1.25934e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2844 | 0.2844 | 0.2844 | 0.0 | 89.70 Neigh | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 0.48 Comm | 0.0064888 | 0.0064888 | 0.0064888 | 0.0 | 2.05 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.11 Other | | 0.02421 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2255 ave 2255 max 2255 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: 15164 ave 15164 max 15164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15164 Ave neighs/atom = 130.724 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960548 -382.74627 -382.74627 3086.652 3037.3748 1432.5662 4790.015 -382.74627 0 960600 -382.94298 -382.94298 -242.02714 -58.785491 -460.42144 -206.8745 -382.94298 0 960700 -382.96457 -382.96457 9.2418298 3.9219532 1.2474493 22.556087 -382.96457 0 960800 -382.96482 -382.96482 -0.68682965 0.079122094 -1.0846606 -1.0549505 -382.96482 0 960900 -382.96482 -382.96482 -0.0039039392 -0.0081499797 0.0099648366 -0.013526674 -382.96482 0 960992 -382.96482 -382.96482 -2.618146e-07 -9.0594612e-08 1.0677161e-06 -1.7625653e-06 -382.96482 0 Loop time of 0.422607 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.746266439 -382.964819918 -382.964819918 Force two-norm initial, final = 7.35923 3.75188e-09 Force max component initial, final = 5.97071 2.19573e-09 Final line search alpha, max atom move = 1 2.19573e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37128 | 0.37128 | 0.37128 | 0.0 | 87.85 Neigh | 0.0089359 | 0.0089359 | 0.0089359 | 0.0 | 2.11 Comm | 0.008893 | 0.008893 | 0.008893 | 0.0 | 2.10 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.11 Other | | 0.03296 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960992 -382.08421 -382.08421 2744.9019 3556.9964 766.76299 3910.9463 -382.08421 0 961000 -382.19648 -382.19648 -870.30044 -1421.9875 -144.08685 -1044.827 -382.19648 0 961100 -382.30339 -382.30339 -30.461243 306.14221 -240.57901 -156.94693 -382.30339 0 961200 -382.30862 -382.30862 -3.425779 -10.362413 -2.0115888 2.0966647 -382.30862 0 961300 -382.30866 -382.30866 -1.2781005 -2.4185597 -1.4652358 0.049494057 -382.30866 0 961400 -382.30866 -382.30866 0.0020425172 -0.013187734 0.017730941 0.0015843448 -382.30866 0 961401 -382.30866 -382.30866 -0.0071599374 -0.0049822643 -0.012079981 -0.0044175669 -382.30866 0 Loop time of 0.374283 on 1 procs for 409 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.084207958 -382.308658483 -382.308658483 Force two-norm initial, final = 6.83859 2.3629e-05 Force max component initial, final = 4.90731 1.52472e-05 Final line search alpha, max atom move = 1 1.52472e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32817 | 0.32817 | 0.32817 | 0.0 | 87.68 Neigh | 0.0098078 | 0.0098078 | 0.0098078 | 0.0 | 2.62 Comm | 0.0080111 | 0.0080111 | 0.0080111 | 0.0 | 2.14 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.11 Other | | 0.02778 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 25 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961401 -381.25651 -381.25651 2803.6169 4009.3005 347.42791 4054.1223 -381.25651 0 961500 -381.52824 -381.52824 27.098582 6.2543519 17.063718 57.977675 -381.52824 0 961600 -381.53033 -381.53033 -1.6989253 -17.808836 -5.4540019 18.166062 -381.53033 0 961700 -381.53034 -381.53034 0.86997832 -0.80322698 5.9509711 -2.5378092 -381.53034 0 961800 -381.53035 -381.53035 -0.00095761885 -0.004266321 -0.00040973621 0.0018032006 -381.53035 0 961900 -381.53035 -381.53035 -4.7817804e-07 -4.2650898e-06 1.2303934e-05 -9.4733779e-06 -381.53035 0 962000 -381.53035 -381.53035 -7.5961958e-08 4.176608e-08 -8.0052365e-08 -1.8959959e-07 -381.53035 0 962100 -381.53035 -381.53035 -5.8656417e-09 7.9109564e-10 -8.6874887e-09 -9.700532e-09 -381.53035 0 962102 -381.53035 -381.53035 -3.7548871e-11 -1.3025154e-09 5.322916e-10 6.575772e-10 -381.53035 0 Loop time of 0.635087 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.256512522 -381.530345139 -381.530345139 Force two-norm initial, final = 7.47586 2.83356e-12 Force max component initial, final = 5.11724 1.6521e-12 Final line search alpha, max atom move = 1 1.6521e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57279 | 0.57279 | 0.57279 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012872 | 0.012872 | 0.012872 | 0.0 | 2.03 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.12 Other | | 0.04856 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962102 -380.4831 -380.4831 2193.1354 2701.5545 -73.755386 3951.6072 -380.4831 0 962200 -380.77329 -380.77329 -195.60188 -365.50705 -55.160768 -166.13782 -380.77329 0 962300 -380.77815 -380.77815 -5.9706563 -15.361072 2.4244637 -4.9753604 -380.77815 0 962400 -380.77817 -380.77817 0.088390345 0.46686124 0.20361905 -0.40530926 -380.77817 0 962500 -380.77817 -380.77817 -0.062065721 -0.23038224 0.16597408 -0.121789 -380.77817 0 962600 -380.77817 -380.77817 0.0028478437 -0.024020582 0.027174202 0.0053899112 -380.77817 0 962700 -380.77817 -380.77817 0.00092657232 0.0031770435 0.0044010868 -0.0047984133 -380.77817 0 962777 -380.77817 -380.77817 -0.00029385623 0.0015538174 -0.0010968824 -0.0013385037 -380.77817 0 Loop time of 0.633597 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.483101637 -380.778174471 -380.778174471 Force two-norm initial, final = 6.53693 3.2057e-06 Force max component initial, final = 5.01579 1.98231e-06 Final line search alpha, max atom move = 1 1.98231e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57067 | 0.57067 | 0.57067 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012499 | 0.012499 | 0.012499 | 0.0 | 1.97 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.12 Other | | 0.04954 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962777 -379.96659 -379.96659 2171.7707 2664.1947 -85.935508 3937.0529 -379.96659 0 962800 -380.20036 -380.20036 -110.99384 51.460353 -124.88896 -259.55292 -380.20036 0 962900 -380.2375 -380.2375 -25.504693 -4.7824239 -105.90027 34.16861 -380.2375 0 963000 -380.23855 -380.23855 2.249283 -8.06663 9.0264926 5.7879864 -380.23855 0 963100 -380.23859 -380.23859 -0.051465694 -0.080118245 0.083453669 -0.15773251 -380.23859 0 963200 -380.23859 -380.23859 -3.4231943e-05 -0.00010476338 -2.8956356e-05 3.1023902e-05 -380.23859 0 963300 -380.23859 -380.23859 -2.5575632e-06 8.2900221e-06 -5.3036151e-06 -1.0659096e-05 -380.23859 0 963309 -380.23859 -380.23859 -4.1101172e-08 -9.328841e-07 9.9837436e-07 -1.8879378e-07 -380.23859 0 Loop time of 0.498227 on 1 procs for 532 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.966592846 -380.238593532 -380.238593532 Force two-norm initial, final = 6.55114 1.92783e-09 Force max component initial, final = 5.02346 1.28108e-09 Final line search alpha, max atom move = 1 1.28108e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44403 | 0.44403 | 0.44403 | 0.0 | 89.12 Neigh | 0.0058599 | 0.0058599 | 0.0058599 | 0.0 | 1.18 Comm | 0.010199 | 0.010199 | 0.010199 | 0.0 | 2.05 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.12 Other | | 0.03741 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14952 ave 14952 max 14952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14952 Ave neighs/atom = 128.897 Neighbor list builds = 14 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963309 -379.73752 -379.73752 1335.6828 926.74186 -43.662525 3123.969 -379.73752 0 963400 -379.91521 -379.91521 34.957134 96.45987 39.201765 -30.790234 -379.91521 0 963500 -379.91774 -379.91774 -0.043149312 3.2240881 -0.49942752 -2.8541086 -379.91774 0 963600 -379.91774 -379.91774 0.080392356 0.2449579 -0.051438689 0.047657861 -379.91774 0 963700 -379.91774 -379.91774 2.1031641e-06 2.7623669e-06 1.6521356e-05 -1.297423e-05 -379.91774 0 963744 -379.91774 -379.91774 -4.7020223e-06 2.3631005e-05 -1.1837213e-05 -2.5899858e-05 -379.91774 0 Loop time of 0.381285 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.737524244 -379.917740982 -379.917740982 Force two-norm initial, final = 4.66685 4.94844e-08 Force max component initial, final = 4.00896 3.32394e-08 Final line search alpha, max atom move = 1 3.32394e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34371 | 0.34371 | 0.34371 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077176 | 0.0077176 | 0.0077176 | 0.0 | 2.02 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.12 Other | | 0.02933 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963744 -379.84557 -379.84557 269.21272 -10.625523 296.64558 521.61811 -379.84557 0 963800 -379.85631 -379.85631 -16.466625 7.6722853 -40.826195 -16.245966 -379.85631 0 963900 -379.85635 -379.85635 -0.83623105 3.4159306 -5.9530797 0.028455958 -379.85635 0 964000 -379.85635 -379.85635 -0.24601797 -0.1881819 -0.32364376 -0.22622824 -379.85635 0 964100 -379.85635 -379.85635 -0.016855886 0.12429514 -0.45979846 0.28493566 -379.85635 0 964200 -379.85635 -379.85635 0.00022050428 0.00019895283 0.00022399975 0.00023856026 -379.85635 0 964300 -379.85635 -379.85635 4.7597014e-08 -1.9330081e-07 6.3204634e-07 -2.9595449e-07 -379.85635 0 964385 -379.85635 -379.85635 -3.4004688e-09 -8.1718919e-09 1.7721629e-09 -3.8016772e-09 -379.85635 0 Loop time of 0.573295 on 1 procs for 641 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.845570968 -379.856352076 -379.856352076 Force two-norm initial, final = 0.913752 1.22629e-11 Force max component initial, final = 0.672016 1.05329e-11 Final line search alpha, max atom move = 1 1.05329e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5186 | 0.5186 | 0.5186 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011265 | 0.011265 | 0.011265 | 0.0 | 1.97 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.12 Other | | 0.04264 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964385 -379.58314 -379.58314 532.11407 24.429644 -336.30561 1908.2182 -379.58314 0 964400 -379.73551 -379.73551 -139.70878 -173.06055 -125.57856 -120.48724 -379.73551 0 964500 -379.7636 -379.7636 -8.4635544 -74.756801 -66.772537 116.13868 -379.7636 0 964600 -379.76423 -379.76423 6.7878782 9.677673 8.2478474 2.4381141 -379.76423 0 964700 -379.76424 -379.76424 0.76219578 -3.267551 3.5340237 2.0201147 -379.76424 0 964800 -379.76424 -379.76424 -0.00019420816 0.00094072241 -0.00087764032 -0.00064570656 -379.76424 0 964829 -379.76424 -379.76424 0.0013397574 0.0017515239 0.001076692 0.0011910563 -379.76424 0 Loop time of 0.390713 on 1 procs for 444 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.583139284 -379.764242112 -379.764242112 Force two-norm initial, final = 3.16491 3.79905e-06 Force max component initial, final = 2.45955 2.26393e-06 Final line search alpha, max atom move = 1 2.26393e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35317 | 0.35317 | 0.35317 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076272 | 0.0076272 | 0.0076272 | 0.0 | 1.95 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.12 Other | | 0.02935 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964829 -379.71379 -379.71379 -557.87352 -936.93262 -795.16038 58.472444 -379.71379 0 964900 -379.85741 -379.85741 -99.448238 -211.45811 -5.9541279 -80.932476 -379.85741 0 965000 -379.85873 -379.85873 -7.0580874 -4.9506851 -4.8716382 -11.351939 -379.85873 0 965100 -379.85874 -379.85874 0.59398625 0.63073114 0.58957384 0.56165378 -379.85874 0 965200 -379.85874 -379.85874 0.050426812 0.048788633 -0.099526069 0.20201787 -379.85874 0 965300 -379.85874 -379.85874 2.375689e-05 1.7312326e-05 9.3274467e-05 -3.9316124e-05 -379.85874 0 965400 -379.85874 -379.85874 1.2899283e-06 5.5960281e-07 1.561216e-06 1.7489662e-06 -379.85874 0 965500 -379.85874 -379.85874 7.2835654e-09 3.9030177e-09 -1.0886145e-08 2.8833823e-08 -379.85874 0 965523 -379.85874 -379.85874 -3.119785e-12 -1.2150066e-08 9.017467e-09 3.1232399e-09 -379.85874 0 Loop time of 0.615442 on 1 procs for 694 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.71378538 -379.858737154 -379.858737154 Force two-norm initial, final = 2.29843 2.15232e-11 Force max component initial, final = 1.21009 1.56947e-11 Final line search alpha, max atom move = 1 1.56947e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55556 | 0.55556 | 0.55556 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012401 | 0.012401 | 0.012401 | 0.0 | 2.01 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.13 Other | | 0.04659 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965523 -379.95457 -379.95457 -1169.6357 -1951.7894 -1044.1254 -512.99243 -379.95457 0 965600 -380.1206 -380.1206 -9.2743477 -5.2740826 -8.7224308 -13.82653 -380.1206 0 965700 -380.12074 -380.12074 -2.715891 -1.0161829 -10.680552 3.5490614 -380.12074 0 965800 -380.12075 -380.12075 -0.22918739 -0.34053568 -0.19609081 -0.1509357 -380.12075 0 965900 -380.12075 -380.12075 -0.00065604185 -0.0085157179 0.017618758 -0.011071165 -380.12075 0 966000 -380.12075 -380.12075 -1.8951498e-06 -8.9578985e-07 5.6333837e-06 -1.0423043e-05 -380.12075 0 966026 -380.12075 -380.12075 3.0450182e-05 4.3710704e-05 2.499628e-05 2.264356e-05 -380.12075 0 Loop time of 0.452682 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.954566945 -380.120748653 -380.120748653 Force two-norm initial, final = 3.29861 7.30874e-08 Force max component initial, final = 2.51928 5.6362e-08 Final line search alpha, max atom move = 1 5.6362e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40854 | 0.40854 | 0.40854 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091922 | 0.0091922 | 0.0091922 | 0.0 | 2.03 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.12 Other | | 0.03431 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966026 -380.35279 -380.35279 -1524.2535 -1784.7553 -1444.5956 -1343.4096 -380.35279 0 966100 -380.5221 -380.5221 -65.600345 -48.408887 149.96517 -298.35732 -380.5221 0 966200 -380.53074 -380.53074 4.1791563 16.115182 -6.3999861 2.8222732 -380.53074 0 966300 -380.53077 -380.53077 0.12677762 3.4987352 -4.5488015 1.4303991 -380.53077 0 966400 -380.53077 -380.53077 0.0044554811 -0.028326166 -0.077018313 0.11871092 -380.53077 0 966500 -380.53077 -380.53077 1.8358001e-06 2.0991401e-06 1.7672984e-06 1.6409618e-06 -380.53077 0 966600 -380.53077 -380.53077 3.3959648e-09 -4.8637642e-09 1.6051457e-08 -9.9979805e-10 -380.53077 0 966627 -380.53077 -380.53077 -1.3666036e-09 -2.5217946e-10 -2.5864741e-09 -1.2611571e-09 -380.53077 0 Loop time of 0.549601 on 1 procs for 601 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.352790896 -380.530771106 -380.530771106 Force two-norm initial, final = 3.64324 5.69824e-12 Force max component initial, final = 2.29857 3.31577e-12 Final line search alpha, max atom move = 1 3.31577e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49496 | 0.49496 | 0.49496 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 2.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.12 Other | | 0.04287 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966627 -380.80544 -380.80544 -1815.9107 -2184.1468 -1930.4517 -1333.1335 -380.80544 0 966700 -380.99626 -380.99626 -244.22424 -53.850786 -159.48936 -519.33258 -380.99626 0 966800 -381.0166 -381.0166 -12.259865 -50.63865 46.328439 -32.469384 -381.0166 0 966900 -381.01896 -381.01896 -3.6603252 -7.1089472 -8.5943023 4.722274 -381.01896 0 967000 -381.01898 -381.01898 -1.2551313 -0.92968227 -1.5303658 -1.3053458 -381.01898 0 967100 -381.01898 -381.01898 -2.7010896e-05 -9.3571032e-05 3.7143797e-05 -2.4605453e-05 -381.01898 0 967200 -381.01898 -381.01898 -3.2988688e-07 -1.4621745e-07 -1.0359917e-06 1.9254851e-07 -381.01898 0 967300 -381.01898 -381.01898 3.9262716e-09 2.6909635e-11 8.1936404e-09 3.5582649e-09 -381.01898 0 967333 -381.01898 -381.01898 3.171339e-09 3.7862336e-09 4.2442208e-09 1.4835626e-09 -381.01898 0 Loop time of 0.649185 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.805439564 -381.018983615 -381.018983615 Force two-norm initial, final = 4.25578 7.71876e-12 Force max component initial, final = 2.8001 5.40599e-12 Final line search alpha, max atom move = 1 5.40599e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57313 | 0.57313 | 0.57313 | 0.0 | 88.28 Neigh | 0.01322 | 0.01322 | 0.01322 | 0.0 | 2.04 Comm | 0.01338 | 0.01338 | 0.01338 | 0.0 | 2.06 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.11 Other | | 0.04856 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 15016 ave 15016 max 15016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15016 Ave neighs/atom = 129.448 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967333 -381.36679 -381.36679 -2553.8363 -3389.4977 -2261.2926 -2010.7186 -381.36679 0 967400 -381.58695 -381.58695 -927.96628 -1258.5896 -536.80468 -988.50456 -381.58695 0 967500 -384.47802 -384.47802 225.026 148.0476 -148.69842 675.72881 -384.47802 0 967600 -384.51483 -384.51483 -2.7948421 -9.0287966 -2.4771103 3.1213805 -384.51483 0 967700 -384.51499 -384.51499 -0.84883548 -6.8613202 0.15401826 4.1607955 -384.51499 0 967800 -384.51499 -384.51499 1.0770277 0.99960131 0.87291409 1.3585677 -384.51499 0 967900 -384.51499 -384.51499 -0.29205013 -0.16066194 -0.13345114 -0.58203729 -384.51499 0 968000 -384.51499 -384.51499 -0.010101985 -0.0023910082 -0.051345261 0.023430315 -384.51499 0 968100 -384.51499 -384.51499 -2.565333e-06 4.1462443e-07 -3.9171261e-06 -4.1934973e-06 -384.51499 0 968200 -384.51499 -384.51499 4.9059082e-10 -6.6736168e-10 2.0916721e-10 1.9299669e-09 -384.51499 0 968236 -384.51499 -384.51499 6.7643625e-10 2.1765275e-09 2.2825519e-09 -2.4297706e-09 -384.51499 0 Loop time of 0.861486 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.36679183 -384.514989417 -384.514989417 Force two-norm initial, final = 5.84585 5.4206e-12 Force max component initial, final = 4.31413 3.09275e-12 Final line search alpha, max atom move = 1 3.09275e-12 Iterations, force evaluations = 903 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74405 | 0.74405 | 0.74405 | 0.0 | 86.37 Neigh | 0.032697 | 0.032697 | 0.032697 | 0.0 | 3.80 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 2.08 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.12 Other | | 0.06562 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 81 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968236 -384.67063 -384.67063 -1339.809 -1908.2305 -1414.6137 -696.5827 -384.67063 0 968300 -384.75159 -384.75159 -353.63272 -756.97197 -599.89696 295.97077 -384.75159 0 968400 -384.75547 -384.75547 -6.7649108 -7.7679109 -0.12023297 -12.406589 -384.75547 0 968500 -384.75547 -384.75547 -0.058893948 -0.37512528 -0.07567243 0.27411587 -384.75547 0 968600 -384.75547 -384.75547 -0.0024051059 -0.024311754 0.0016964786 0.015399957 -384.75547 0 968700 -384.75547 -384.75547 2.004008e-06 -8.4254057e-05 -0.00012749818 0.00021776426 -384.75547 0 968800 -384.75547 -384.75547 -4.4894296e-06 -3.139192e-06 -4.8925935e-06 -5.4365032e-06 -384.75547 0 968868 -384.75547 -384.75547 -2.9775562e-07 -1.652297e-07 -2.8296918e-07 -4.4506798e-07 -384.75547 0 Loop time of 0.562036 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.670633036 -384.755473844 -384.755473844 Force two-norm initial, final = 3.16282 1.03147e-09 Force max component initial, final = 2.36185 5.49741e-10 Final line search alpha, max atom move = 1 5.49741e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50798 | 0.50798 | 0.50798 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 1.96 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.12 Other | | 0.04223 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968868 -384.82188 -384.82188 -1047.1241 -1358.9497 -751.55852 -1030.8641 -384.82188 0 968900 -384.88288 -384.88288 62.872939 657.5285 -633.21124 164.30156 -384.88288 0 969000 -384.88892 -384.88892 -6.6941454 -4.8883999 -9.1095528 -6.0844833 -384.88892 0 969100 -384.88893 -384.88893 0.55522549 1.8758844 0.32189198 -0.53209995 -384.88893 0 969200 -384.88893 -384.88893 0.078186664 0.38552926 -0.069042802 -0.081926462 -384.88893 0 969266 -384.88893 -384.88893 0.0012514437 0.0079673373 -0.016989496 0.01277649 -384.88893 0 Loop time of 0.383205 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.821879206 -384.888931768 -384.888931768 Force two-norm initial, final = 2.40433 2.87326e-05 Force max component initial, final = 1.67888 2.0964e-05 Final line search alpha, max atom move = 1 2.0964e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34803 | 0.34803 | 0.34803 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071523 | 0.0071523 | 0.0071523 | 0.0 | 1.87 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.12 Other | | 0.0275 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969266 -384.92242 -384.92242 -808.49581 -1005.7338 -247.44799 -1172.3057 -384.92242 0 969300 -384.96711 -384.96711 9.8485746 -6.4545577 34.640677 1.3596049 -384.96711 0 969400 -384.97228 -384.97228 -0.48890132 9.4760924 2.687652 -13.630448 -384.97228 0 969500 -384.9723 -384.9723 -0.49308297 -0.55090841 -0.53923337 -0.38910714 -384.9723 0 969600 -384.9723 -384.9723 -0.00016241949 -0.00013956466 -0.00025324613 -9.4447677e-05 -384.9723 0 969700 -384.9723 -384.9723 -1.336634e-09 -2.3288822e-09 -3.2792079e-09 1.598188e-09 -384.9723 0 969736 -384.9723 -384.9723 2.5831358e-09 2.2377424e-09 2.3021403e-09 3.2095247e-09 -384.9723 0 Loop time of 0.438336 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.922417356 -384.972302952 -384.972302952 Force two-norm initial, final = 2.02902 6.02675e-12 Force max component initial, final = 1.44628 3.95626e-12 Final line search alpha, max atom move = 1 3.95626e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39738 | 0.39738 | 0.39738 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084829 | 0.0084829 | 0.0084829 | 0.0 | 1.94 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.12 Other | | 0.03186 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969736 -385.04185 -385.04185 -19.58974 23.752053 23.73324 -106.25451 -385.04185 0 969800 -385.09819 -385.09819 -3.2352003 20.88179 -20.071718 -10.515673 -385.09819 0 969900 -385.09936 -385.09936 -3.6671556 -20.265841 17.725996 -8.4616214 -385.09936 0 970000 -385.09939 -385.09939 -0.02103435 0.44350787 -0.75343597 0.24682504 -385.09939 0 970100 -385.09939 -385.09939 -0.57272764 -0.1866666 -1.3713006 -0.16021572 -385.09939 0 970200 -385.09939 -385.09939 -5.5267126e-05 -0.00011673839 -6.0388831e-05 1.1325846e-05 -385.09939 0 970300 -385.09939 -385.09939 -1.7648348e-06 -9.4329194e-06 -5.7491542e-06 9.8875692e-06 -385.09939 0 970400 -385.09939 -385.09939 -5.1352694e-09 -1.8984518e-08 -3.1370876e-09 6.7157974e-09 -385.09939 0 970443 -385.09939 -385.09939 -6.0396314e-10 -4.6343935e-10 -7.9810178e-10 -5.5034829e-10 -385.09939 0 Loop time of 0.644899 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.04184781 -385.099389402 -385.099389402 Force two-norm initial, final = 0.63581 1.89485e-12 Force max component initial, final = 0.231904 9.84655e-13 Final line search alpha, max atom move = 1 9.84655e-13 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57819 | 0.57819 | 0.57819 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012594 | 0.012594 | 0.012594 | 0.0 | 1.95 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.12 Other | | 0.05322 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970443 -385.22768 -385.22768 -234.43942 38.823045 192.47485 -934.61614 -385.22768 0 970500 -385.26646 -385.26646 -94.986028 -65.332428 -173.05223 -46.573424 -385.26646 0 970600 -385.26767 -385.26767 -2.879544 -0.45556509 -5.7218811 -2.4611859 -385.26767 0 970700 -385.26767 -385.26767 0.23168651 0.50865836 0.006375567 0.1800256 -385.26767 0 970800 -385.26767 -385.26767 0.24924938 0.17298498 0.26836855 0.30639463 -385.26767 0 970900 -385.26767 -385.26767 0.0004488354 0.00016386869 0.00068669107 0.00049594644 -385.26767 0 971000 -385.26767 -385.26767 3.5830258e-09 -1.4971383e-08 8.0927095e-09 1.7627751e-08 -385.26767 0 971059 -385.26767 -385.26767 -1.2667844e-09 -1.8704152e-10 -5.0030679e-10 -3.113005e-09 -385.26767 0 Loop time of 0.558883 on 1 procs for 616 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.227679318 -385.267673999 -385.267673999 Force two-norm initial, final = 1.31432 5.50365e-12 Force max component initial, final = 1.15274 3.84186e-12 Final line search alpha, max atom move = 1 3.84186e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50716 | 0.50716 | 0.50716 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010744 | 0.010744 | 0.010744 | 0.0 | 1.92 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.11 Other | | 0.04025 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971059 -385.35012 -385.35012 -227.33934 734.97564 -50.383485 -1366.6102 -385.35012 0 971100 -385.39812 -385.39812 63.937947 77.170984 27.83403 86.808826 -385.39812 0 971200 -385.40195 -385.40195 26.624188 28.055197 46.504651 5.3127168 -385.40195 0 971300 -385.40197 -385.40197 3.826335 2.1663393 1.7325151 7.5801507 -385.40197 0 971400 -385.40197 -385.40197 0.52907594 0.92491746 -0.087072703 0.74938306 -385.40197 0 971500 -385.40197 -385.40197 -6.6118169e-07 -3.030182e-05 0.00015873734 -0.00013041906 -385.40197 0 971600 -385.40197 -385.40197 3.5527937e-08 -8.8219416e-08 9.0177598e-08 1.0462563e-07 -385.40197 0 971685 -385.40197 -385.40197 -9.4346959e-10 -3.3875382e-09 4.1084177e-10 1.4628765e-10 -385.40197 0 Loop time of 0.579143 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.350119381 -385.401972884 -385.401972884 Force two-norm initial, final = 1.97579 4.99305e-12 Force max component initial, final = 1.68441 4.16211e-12 Final line search alpha, max atom move = 1 4.16211e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52497 | 0.52497 | 0.52497 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011104 | 0.011104 | 0.011104 | 0.0 | 1.92 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.04231 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971685 -385.22541 -385.22541 1139.25 3899.5091 114.92769 -596.68667 -385.22541 0 971700 -385.25364 -385.25364 333.76661 189.88948 350.42761 460.98272 -385.25364 0 971800 -385.30825 -385.30825 -244.76553 -279.99595 -256.39922 -197.90143 -385.30825 0 971900 -385.33418 -385.33418 -21.213773 -111.36614 24.192265 23.532558 -385.33418 0 972000 -385.33663 -385.33663 60.396679 77.266113 62.587936 41.335988 -385.33663 0 972100 -385.33672 -385.33672 0.47756316 3.556882 -0.38511829 -1.7390742 -385.33672 0 972200 -385.33672 -385.33672 0.0005145028 -0.010052935 0.0053327943 0.0062636492 -385.33672 0 972239 -385.33672 -385.33672 -0.018076216 -0.0019412662 -0.052319604 3.2221557e-05 -385.33672 0 Loop time of 0.533134 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.225408522 -385.336722982 -385.336722982 Force two-norm initial, final = 4.86977 6.47973e-05 Force max component initial, final = 4.79729 6.38997e-05 Final line search alpha, max atom move = 1 6.38997e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47597 | 0.47597 | 0.47597 | 0.0 | 89.28 Neigh | 0.0080698 | 0.0080698 | 0.0080698 | 0.0 | 1.51 Comm | 0.010495 | 0.010495 | 0.010495 | 0.0 | 1.97 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.11 Other | | 0.03788 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 15524 ave 15524 max 15524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15524 Ave neighs/atom = 133.828 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972239 -384.78085 -384.78085 643.33526 3368.6824 81.969671 -1520.6463 -384.78085 0 972300 -385.9246 -385.9246 -417.96372 464.23481 -197.41493 -1520.711 -385.9246 0 972400 -386.02403 -386.02403 -64.595274 -33.508841 -34.825982 -125.451 -386.02403 0 972500 -386.02501 -386.02501 3.6555536 0.94122948 2.4848189 7.5406123 -386.02501 0 972600 -386.02502 -386.02502 0.00048449966 -0.015332371 0.0035415985 0.013244271 -386.02502 0 972700 -386.02502 -386.02502 1.2223501e-09 -5.2932047e-08 -3.3221862e-08 8.9820959e-08 -386.02502 0 972783 -386.02502 -386.02502 2.5043233e-09 1.4278082e-09 3.8648666e-09 2.220295e-09 -386.02502 0 Loop time of 0.531809 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.780854961 -386.025022811 -386.025022811 Force two-norm initial, final = 4.7468 6.79113e-12 Force max component initial, final = 4.11265 4.63828e-12 Final line search alpha, max atom move = 1 4.63828e-12 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46326 | 0.46326 | 0.46326 | 0.0 | 87.11 Neigh | 0.02075 | 0.02075 | 0.02075 | 0.0 | 3.90 Comm | 0.011015 | 0.011015 | 0.011015 | 0.0 | 2.07 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.12 Other | | 0.03608 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15960 ave 15960 max 15960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15960 Ave neighs/atom = 137.586 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972783 -384.57857 -384.57857 3392.7253 6511.2062 -171.73708 3838.7067 -384.57857 0 972800 -385.09096 -385.09096 -28.970818 -84.791021 95.663261 -97.784695 -385.09096 0 972900 -385.10664 -385.10664 4.1482259 -5.8363415 12.637664 5.6433552 -385.10664 0 973000 -385.10664 -385.10664 0.013954822 0.0077193617 0.022511692 0.011633414 -385.10664 0 973100 -385.10664 -385.10664 6.9387363e-05 0.00020946452 3.3138685e-05 -3.4441114e-05 -385.10664 0 973200 -385.10664 -385.10664 -5.5195233e-10 -7.3133482e-09 -2.1125791e-09 7.7700703e-09 -385.10664 0 973291 -385.10664 -385.10664 -1.8293703e-09 9.5196798e-10 -4.1721921e-09 -2.2678867e-09 -385.10664 0 Loop time of 0.4803 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.578573464 -385.106644477 -385.106644477 Force two-norm initial, final = 9.30717 6.3037e-12 Force max component initial, final = 7.80226 5.02325e-12 Final line search alpha, max atom move = 1 5.02325e-12 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4361 | 0.4361 | 0.4361 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092783 | 0.0092783 | 0.0092783 | 0.0 | 1.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.11 Other | | 0.03426 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973291 -382.30724 -382.30724 4828.1219 6083.9107 -1170.0939 9570.5489 -382.30724 0 973300 -383.0094 -383.0094 -2022.7278 -5437.2007 -6661.986 6031.0031 -383.0094 0 973400 -383.38623 -383.38623 -67.238448 39.935652 -343.79895 102.14796 -383.38623 0 973500 -383.39509 -383.39509 -1.6156113 -37.204392 -8.1516807 40.509239 -383.39509 0 973600 -383.40204 -383.40204 -34.15395 7.2501736 -111.82637 2.1143491 -383.40204 0 973700 -383.40246 -383.40246 33.631965 45.299686 -5.5357953 61.132004 -383.40246 0 973800 -383.40251 -383.40251 -1.8587553 -2.5089176 -0.110918 -2.9564304 -383.40251 0 973900 -383.40251 -383.40251 0.0014962705 -0.24953178 0.020899575 0.23312101 -383.40251 0 974000 -383.40251 -383.40251 0.078151323 0.079634694 0.067437462 0.087381813 -383.40251 0 974100 -383.40251 -383.40251 0.055662066 0.073946746 -0.012211845 0.1052513 -383.40251 0 974200 -383.40251 -383.40251 -0.0076464778 -0.007469806 -0.013550235 -0.0019193925 -383.40251 0 974300 -383.40251 -383.40251 -0.008050724 -0.013348504 -0.0036741441 -0.0071295243 -383.40251 0 974400 -383.40251 -383.40251 4.5807546e-05 7.5253624e-05 -1.236311e-05 7.4532125e-05 -383.40251 0 974436 -383.40251 -383.40251 -1.7344936e-07 -1.6750085e-07 -2.781675e-07 -7.4679752e-08 -383.40251 0 Loop time of 1.08474 on 1 procs for 1145 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.307243045 -383.402511513 -383.402511513 Force two-norm initial, final = 14.0501 4.21683e-10 Force max component initial, final = 11.5049 3.3913e-10 Final line search alpha, max atom move = 1 3.3913e-10 Iterations, force evaluations = 1145 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97462 | 0.97462 | 0.97462 | 0.0 | 89.85 Neigh | 0.008173 | 0.008173 | 0.008173 | 0.0 | 0.75 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 2.00 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.12 Other | | 0.07879 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974436 -381.45271 -381.45271 3505.2185 1251.9125 -1007.4704 10271.213 -381.45271 0 974500 -382.37877 -382.37877 -871.42484 -1322.712 -1011.2394 -280.32312 -382.37877 0 974600 -382.47482 -382.47482 14.013203 86.374979 -49.445756 5.1103859 -382.47482 0 974700 -382.47603 -382.47603 14.048505 18.381903 3.0840674 20.679544 -382.47603 0 974800 -382.47608 -382.47608 0.15602248 0.14502666 0.19779739 0.12524339 -382.47608 0 974900 -382.47608 -382.47608 -0.012579483 -0.029893414 0.017723787 -0.025568821 -382.47608 0 975000 -382.47608 -382.47608 -0.00053414811 3.8637754e-06 -0.00080674717 -0.00079956094 -382.47608 0 975100 -382.47608 -382.47608 -4.2493583e-05 -5.1216216e-05 -5.2118422e-05 -2.4146113e-05 -382.47608 0 975200 -382.47608 -382.47608 -7.291998e-09 2.9389171e-09 -3.0571119e-08 5.7562078e-09 -382.47608 0 975292 -382.47608 -382.47608 2.691754e-09 -1.6083865e-09 7.0588507e-09 2.6247977e-09 -382.47608 0 Loop time of 0.795793 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.452708732 -382.476081118 -382.476081118 Force two-norm initial, final = 12.9866 9.93837e-12 Force max component initial, final = 12.5144 8.72342e-12 Final line search alpha, max atom move = 1 8.72342e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71617 | 0.71617 | 0.71617 | 0.0 | 89.99 Neigh | 0.003581 | 0.003581 | 0.003581 | 0.0 | 0.45 Comm | 0.015568 | 0.015568 | 0.015568 | 0.0 | 1.96 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.12 Other | | 0.0594 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975292 -381.41258 -381.41258 3732.3576 2175.3461 -69.287889 9091.0145 -381.41258 0 975300 -381.6188 -381.6188 44.393794 -947.84506 911.23445 169.79199 -381.6188 0 975400 -381.81904 -381.81904 -118.43565 -341.89352 136.60513 -150.01855 -381.81904 0 975500 -381.82838 -381.82838 82.002208 120.47404 104.94353 20.58906 -381.82838 0 975600 -381.8287 -381.8287 -4.9079115 -16.027062 -3.9379304 5.2412575 -381.8287 0 975700 -381.82871 -381.82871 -0.13917184 -0.095428917 -0.19161385 -0.13047275 -381.82871 0 975800 -381.82871 -381.82871 -0.043967049 -0.020545151 -0.048082836 -0.063273161 -381.82871 0 975900 -381.82871 -381.82871 -0.0001329401 -0.00021644212 -7.2663148e-05 -0.00010971502 -381.82871 0 976000 -381.82871 -381.82871 -1.3462326e-07 -2.5681823e-05 7.1655338e-05 -4.6377385e-05 -381.82871 0 976100 -381.82871 -381.82871 6.0354082e-10 3.9498195e-09 9.3801942e-10 -3.0772164e-09 -381.82871 0 976176 -381.82871 -381.82871 -2.592776e-09 -4.2285535e-09 -7.281854e-09 3.7320793e-09 -381.82871 0 Loop time of 0.839182 on 1 procs for 884 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.412584169 -381.828708421 -381.828708421 Force two-norm initial, final = 11.7048 1.23623e-11 Force max component initial, final = 11.2443 9.11145e-12 Final line search alpha, max atom move = 1 9.11145e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74143 | 0.74143 | 0.74143 | 0.0 | 88.35 Neigh | 0.017072 | 0.017072 | 0.017072 | 0.0 | 2.03 Comm | 0.017078 | 0.017078 | 0.017078 | 0.0 | 2.04 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.11 Other | | 0.06248 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14952 ave 14952 max 14952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14952 Ave neighs/atom = 128.897 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976176 -381.32649 -381.32649 2024.2902 33.031976 -277.56514 6317.4039 -381.32649 0 976200 -381.45026 -381.45026 -230.30166 -729.56331 -360.03993 398.69828 -381.45026 0 976300 -381.5078 -381.5078 -235.50228 219.08752 -291.52913 -634.06522 -381.5078 0 976400 -381.51507 -381.51507 -129.89711 -181.71301 -85.857861 -122.12045 -381.51507 0 976500 -381.51547 -381.51547 8.5895001 18.356783 5.2988755 2.1128422 -381.51547 0 976600 -381.51552 -381.51552 0.012450602 -0.1656408 0.19419451 0.0087980986 -381.51552 0 976700 -381.51552 -381.51552 -0.19494751 -0.028309331 -0.37600325 -0.18052997 -381.51552 0 976787 -381.51552 -381.51552 0.00045671686 -0.0040486105 -0.00063963504 0.0060583961 -381.51552 0 Loop time of 0.581754 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.326488581 -381.515516619 -381.515516619 Force two-norm initial, final = 7.99506 2.16287e-05 Force max component initial, final = 7.89986 7.5703e-06 Final line search alpha, max atom move = 1 7.5703e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50749 | 0.50749 | 0.50749 | 0.0 | 87.23 Neigh | 0.018384 | 0.018384 | 0.018384 | 0.0 | 3.16 Comm | 0.012425 | 0.012425 | 0.012425 | 0.0 | 2.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.13 Other | | 0.04261 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2253 ave 2253 max 2253 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: 14988 ave 14988 max 14988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14988 Ave neighs/atom = 129.207 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976787 -381.33461 -381.33461 1733.7506 823.54095 18.485767 4359.2252 -381.33461 0 976800 -381.39026 -381.39026 -126.79491 -79.627401 -143.10274 -157.6546 -381.39026 0 976900 -381.42215 -381.42215 6.0805076 25.806185 -4.5096799 -3.0549827 -381.42215 0 977000 -381.4223 -381.4223 24.64556 20.396453 40.784706 12.75552 -381.4223 0 977100 -381.42231 -381.42231 -0.00062542909 -0.0017345107 0.0026324266 -0.0027742032 -381.42231 0 977200 -381.42231 -381.42231 1.5246283e-06 1.3311568e-06 1.6080402e-06 1.6346879e-06 -381.42231 0 977248 -381.42231 -381.42231 -1.251455e-10 -1.2660951e-09 1.0492508e-08 -9.6018494e-09 -381.42231 0 Loop time of 0.417834 on 1 procs for 461 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.334606347 -381.422310214 -381.422310214 Force two-norm initial, final = 5.66438 2.2745e-11 Force max component initial, final = 5.49634 1.32917e-11 Final line search alpha, max atom move = 1 1.32917e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37764 | 0.37764 | 0.37764 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082879 | 0.0082879 | 0.0082879 | 0.0 | 1.98 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.11 Other | | 0.03134 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977248 -381.3641 -381.3641 1648.7704 1582.3339 410.76077 2953.2165 -381.3641 0 977300 -381.41024 -381.41024 -384.28272 -181.24645 -269.49262 -702.10909 -381.41024 0 977400 -381.41278 -381.41278 -1.2426877 -1.5318354 0.77035051 -2.9665782 -381.41278 0 977500 -381.41279 -381.41279 -0.80614247 -1.3542595 -0.60491645 -0.45925143 -381.41279 0 977600 -381.41279 -381.41279 2.0936088e-05 0.026807692 -0.027985249 0.0012403654 -381.41279 0 977700 -381.41279 -381.41279 -8.0272374e-06 -2.5463916e-05 -7.5832667e-05 7.7214871e-05 -381.41279 0 977800 -381.41279 -381.41279 -5.3507514e-09 -4.8826628e-08 4.7604437e-08 -1.4830064e-08 -381.41279 0 977867 -381.41279 -381.41279 -2.9792053e-08 -3.8153833e-08 -2.9038175e-08 -2.2184151e-08 -381.41279 0 Loop time of 0.553838 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.364103574 -381.412794885 -381.412794885 Force two-norm initial, final = 4.33924 6.98077e-11 Force max component initial, final = 3.74099 4.84513e-11 Final line search alpha, max atom move = 1 4.84513e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49915 | 0.49915 | 0.49915 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011443 | 0.011443 | 0.011443 | 0.0 | 2.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.04245 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249 ave 2249 max 2249 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977867 -381.2707 -381.2707 2252.1045 2753.448 1581.3189 2421.5467 -381.2707 0 977900 -381.31626 -381.31626 -103.47698 -322.08861 -208.30537 219.96303 -381.31626 0 978000 -381.32321 -381.32321 50.215249 100.39115 23.061463 27.19313 -381.32321 0 978100 -381.32339 -381.32339 1.3432017 2.1539329 2.682881 -0.80720881 -381.32339 0 978200 -381.32339 -381.32339 1.4230353 1.5862184 0.90927347 1.773614 -381.32339 0 978300 -381.32339 -381.32339 -0.0014453626 0.012055583 0.047830281 -0.064221952 -381.32339 0 978400 -381.32339 -381.32339 -2.7875579e-06 -5.406349e-06 -1.2912494e-05 9.9561689e-06 -381.32339 0 978500 -381.32339 -381.32339 -8.3855585e-08 -1.3027511e-07 -6.9535524e-08 -5.1756118e-08 -381.32339 0 978508 -381.32339 -381.32339 1.806772e-08 4.1746589e-08 1.3645778e-08 -1.1892062e-09 -381.32339 0 Loop time of 0.580618 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.27069601 -381.323388304 -381.323388304 Force two-norm initial, final = 5.11115 6.0163e-11 Force max component initial, final = 3.5011 5.32153e-11 Final line search alpha, max atom move = 1 5.32153e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52144 | 0.52144 | 0.52144 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011594 | 0.011594 | 0.011594 | 0.0 | 2.00 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.04677 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978508 -380.94565 -380.94565 2212.1902 2858.1872 1903.9784 1874.4049 -380.94565 0 978600 -381.02996 -381.02996 36.181876 47.507255 56.778439 4.2599339 -381.02996 0 978700 -381.0303 -381.0303 6.0562248 7.4127128 6.8123203 3.9436413 -381.0303 0 978800 -381.03031 -381.03031 -0.16279241 0.059173865 -0.47699189 -0.07055921 -381.03031 0 978900 -381.03031 -381.03031 0.056559895 0.068119079 0.038923481 0.062637125 -381.03031 0 979000 -381.03031 -381.03031 -0.00014411343 0.00057040994 -0.00033532077 -0.00066742945 -381.03031 0 979100 -381.03031 -381.03031 -5.0751884e-06 3.7139173e-06 5.6861956e-06 -2.4625678e-05 -381.03031 0 979156 -381.03031 -381.03031 1.3281823e-08 1.3562856e-08 9.0788768e-08 -6.4506156e-08 -381.03031 0 Loop time of 0.589668 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.94565121 -381.030305667 -381.030305667 Force two-norm initial, final = 5.06677 2.48734e-10 Force max component initial, final = 3.64978 1.16312e-10 Final line search alpha, max atom move = 1 1.16312e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53123 | 0.53123 | 0.53123 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 2.02 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.12 Other | | 0.0457 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979156 -380.42407 -380.42407 2390.8626 2858.8208 2244.0193 2069.7477 -380.42407 0 979200 -380.56875 -380.56875 104.42492 110.44746 -136.51973 339.34702 -380.56875 0 979300 -380.58232 -380.58232 36.009495 -2.7614973 68.064325 42.725656 -380.58232 0 979400 -380.58305 -380.58305 8.0176303 9.5177732 15.580448 -1.0453307 -380.58305 0 979500 -380.58306 -380.58306 0.95582863 0.50338591 -0.82030941 3.1844094 -380.58306 0 979600 -380.58306 -380.58306 5.411386e-07 4.2532728e-06 -1.2593651e-06 -1.3704919e-06 -380.58306 0 979632 -380.58306 -380.58306 -2.6323727e-07 -5.0488558e-07 -1.4457903e-06 1.1609641e-06 -380.58306 0 Loop time of 0.422517 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.424070899 -380.583056294 -380.583056294 Force two-norm initial, final = 5.54386 2.51611e-09 Force max component initial, final = 3.66523 1.86097e-09 Final line search alpha, max atom move = 1 1.86097e-09 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37845 | 0.37845 | 0.37845 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083425 | 0.0083425 | 0.0083425 | 0.0 | 1.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.11 Other | | 0.03516 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2232 ave 2232 max 2232 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979632 -379.93129 -379.93129 2218.6088 2135.0385 2073.3425 2447.4454 -379.93129 0 979700 -380.10124 -380.10124 -304.45343 -379.45381 -372.2218 -161.68469 -380.10124 0 979800 -380.10425 -380.10425 -2.4205168 1.7473083 -1.7607308 -7.2481278 -380.10425 0 979900 -380.1043 -380.1043 0.84392258 2.3828672 0.66425965 -0.51535909 -380.1043 0 980000 -380.1043 -380.1043 0.025716431 0.021722714 0.018620106 0.036806473 -380.1043 0 980100 -380.1043 -380.1043 0.00010040792 -3.2118228e-05 0.00020698292 0.00012635907 -380.1043 0 980200 -380.1043 -380.1043 4.7646704e-10 1.9558398e-08 -2.6499123e-08 8.3701258e-09 -380.1043 0 980281 -380.1043 -380.1043 -1.0217486e-08 -1.8655762e-08 -1.1187323e-08 -8.0937254e-10 -380.1043 0 Loop time of 0.590393 on 1 procs for 649 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.931294182 -380.1043046 -380.1043046 Force two-norm initial, final = 5.25111 2.81858e-11 Force max component initial, final = 3.15243 2.41135e-11 Final line search alpha, max atom move = 1 2.41135e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53342 | 0.53342 | 0.53342 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01171 | 0.01171 | 0.01171 | 0.0 | 1.98 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.12 Other | | 0.04446 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980281 -379.51813 -379.51813 1906.2668 1635.7957 1696.3906 2386.6141 -379.51813 0 980300 -379.67737 -379.67737 -24.301174 110.0455 -201.10605 18.157025 -379.67737 0 980400 -379.69134 -379.69134 -28.700654 -103.29935 34.703772 -17.506384 -379.69134 0 980500 -379.69216 -379.69216 -0.73662091 -6.4168454 -2.2204193 6.4274021 -379.69216 0 980600 -379.69217 -379.69217 0.1333543 0.10934797 -0.041848891 0.33256381 -379.69217 0 980700 -379.69217 -379.69217 -0.016994635 0.061799841 -0.10980656 -0.0029771906 -379.69217 0 980800 -379.69217 -379.69217 -0.0026400423 -0.0075209634 -0.0038154098 0.0034162462 -379.69217 0 980900 -379.69217 -379.69217 -0.0018238532 -0.0099483556 -0.00022771654 0.0047045125 -379.69217 0 980988 -379.69217 -379.69217 -0.0014289175 -0.0015310939 -0.0013778779 -0.0013777805 -379.69217 0 Loop time of 0.640315 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518134603 -379.692170338 -379.692170338 Force two-norm initial, final = 4.73842 3.22944e-06 Force max component initial, final = 3.08681 1.98178e-06 Final line search alpha, max atom move = 1 1.98178e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57712 | 0.57712 | 0.57712 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01315 | 0.01315 | 0.01315 | 0.0 | 2.05 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.12 Other | | 0.04914 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980988 -379.27895 -379.27895 789.73112 123.05402 1053.7511 1192.3882 -379.27895 0 981000 -379.42537 -379.42537 -317.30874 -374.98324 -107.35609 -469.58689 -379.42537 0 981100 -379.53362 -379.53362 168.27675 344.93616 314.84699 -154.9529 -379.53362 0 981200 -379.54288 -379.54288 -8.2941494 -10.233605 -15.458288 0.80944445 -379.54288 0 981300 -379.54299 -379.54299 -2.1289449 -0.23954812 -4.2481836 -1.899103 -379.54299 0 981400 -379.54299 -379.54299 0.0055924584 0.01875756 -0.054526188 0.052546003 -379.54299 0 981500 -379.54299 -379.54299 0.014716189 0.019151087 0.020303385 0.0046940938 -379.54299 0 981600 -379.54299 -379.54299 -1.8750214e-06 -0.00050675248 -0.00046680091 0.00096792832 -379.54299 0 981700 -379.54299 -379.54299 0.00011901278 0.00012771982 0.00011665455 0.00011266397 -379.54299 0 981715 -379.54299 -379.54299 1.7486157e-05 -0.00045808306 0.00014109764 0.00036944389 -379.54299 0 Loop time of 0.67662 on 1 procs for 727 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.278947179 -379.542994508 -379.542994508 Force two-norm initial, final = 2.75898 7.93439e-07 Force max component initial, final = 1.54513 5.90174e-07 Final line search alpha, max atom move = 1 5.90174e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59056 | 0.59056 | 0.59056 | 0.0 | 87.28 Neigh | 0.020234 | 0.020234 | 0.020234 | 0.0 | 2.99 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 2.20 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.12 Other | | 0.04998 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981715 -379.488 -379.488 -191.07177 -571.51971 504.96917 -506.66478 -379.488 0 981800 -379.65656 -379.65656 68.396238 82.791218 146.08809 -23.6906 -379.65656 0 981900 -379.66054 -379.66054 -0.69793423 -8.4667486 -6.2303522 12.603298 -379.66054 0 982000 -379.66057 -379.66057 -1.2160418 -2.5663155 -1.3486863 0.26687644 -379.66057 0 982100 -379.66057 -379.66057 0.022019783 0.012022128 0.020636492 0.033400729 -379.66057 0 982200 -379.66057 -379.66057 0.00099827999 0.0013551027 0.0010030386 0.00063669868 -379.66057 0 982213 -379.66057 -379.66057 -6.5305751e-05 -0.00039188888 0.00047907305 -0.00028310142 -379.66057 0 Loop time of 0.452045 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.487999228 -379.660570567 -379.660570567 Force two-norm initial, final = 2.1593 8.90186e-07 Force max component initial, final = 0.737406 6.17461e-07 Final line search alpha, max atom move = 1 6.17461e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4042 | 0.4042 | 0.4042 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096288 | 0.0096288 | 0.0096288 | 0.0 | 2.13 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.12 Other | | 0.03757 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982213 -379.77184 -379.77184 -885.68976 -1283.1653 61.078749 -1434.9827 -379.77184 0 982300 -379.91444 -379.91444 -27.46576 -56.18157 -41.6945 15.47879 -379.91444 0 982400 -379.91459 -379.91459 1.466492 -1.8091681 4.9988436 1.2098005 -379.91459 0 982500 -379.91459 -379.91459 1.0795712 1.2272045 1.5945937 0.41691545 -379.91459 0 982600 -379.9146 -379.9146 -0.10676702 -0.19350242 -0.00084396684 -0.12595466 -379.9146 0 982700 -379.9146 -379.9146 -1.9324524e-05 -0.00016267823 1.9348996e-05 8.5355663e-05 -379.9146 0 982800 -379.9146 -379.9146 -1.4162186e-06 -1.4935788e-06 -1.6031383e-06 -1.1519386e-06 -379.9146 0 982900 -379.9146 -379.9146 -8.4475024e-09 -2.5280367e-08 -7.9990891e-10 7.3776905e-10 -379.9146 0 982953 -379.9146 -379.9146 5.0373465e-09 1.9349257e-09 4.7941212e-09 8.3829927e-09 -379.9146 0 Loop time of 0.66219 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.771844726 -379.914595129 -379.914595129 Force two-norm initial, final = 2.95408 1.34565e-11 Force max component initial, final = 1.84797 1.0789e-11 Final line search alpha, max atom move = 1 1.0789e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59757 | 0.59757 | 0.59757 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013363 | 0.013363 | 0.013363 | 0.0 | 2.02 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.12 Other | | 0.05032 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982953 -380.15719 -380.15719 -2000.6487 -2860.302 -396.3048 -2745.3392 -380.15719 0 983000 -380.34208 -380.34208 -122.97744 -27.268677 -40.778139 -300.88549 -380.34208 0 983100 -380.34803 -380.34803 -2.7331886 15.54964 13.961334 -37.71054 -380.34803 0 983200 -380.34829 -380.34829 -1.7440274 -3.7973771 -2.8940396 1.4593344 -380.34829 0 983300 -380.3483 -380.3483 0.13026278 0.14685877 -2.2221824 2.4661119 -380.3483 0 983400 -380.3483 -380.3483 0.00097661085 0.0014209081 -0.0001575204 0.0016664449 -380.3483 0 983472 -380.3483 -380.3483 0.00028355712 0.00059079558 0.00028035645 -2.0480679e-05 -380.3483 0 Loop time of 0.452392 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.157188153 -380.348299964 -380.348299964 Force two-norm initial, final = 5.32612 9.57644e-07 Force max component initial, final = 3.67371 7.55505e-07 Final line search alpha, max atom move = 1 7.55505e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40754 | 0.40754 | 0.40754 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092905 | 0.0092905 | 0.0092905 | 0.0 | 2.05 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.12 Other | | 0.03491 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983472 -380.75562 -380.75562 -1994.3932 -2227.1715 -589.2971 -3166.711 -380.75562 0 983500 -380.9637 -380.9637 -10.795946 -568.85616 285.35275 251.11557 -380.9637 0 983600 -380.98907 -380.98907 -5.6721346 -14.642869 -11.945921 9.5723855 -380.98907 0 983700 -380.98989 -380.98989 -3.7221546 -7.5504752 -10.797303 7.1813142 -380.98989 0 983800 -380.98991 -380.98991 -0.040820901 1.7660751 -2.5268753 0.63833743 -380.98991 0 983900 -380.98991 -380.98991 -0.01520385 0.061908845 -0.047767043 -0.059753353 -380.98991 0 984000 -380.98991 -380.98991 -0.012843591 -0.01567321 -0.017652268 -0.0052052956 -380.98991 0 984100 -380.98991 -380.98991 -0.00033906662 -0.00076998131 -0.00012093236 -0.00012628619 -380.98991 0 984200 -380.98991 -380.98991 -6.6917741e-08 -9.8891263e-08 -6.7803909e-08 -3.405805e-08 -380.98991 0 984300 -380.98991 -380.98991 1.5725976e-09 9.7457149e-09 1.4464519e-09 -6.474374e-09 -380.98991 0 984365 -380.98991 -380.98991 2.7520299e-09 2.7526913e-09 1.8264797e-10 5.3207503e-09 -380.98991 0 Loop time of 0.818826 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.755619634 -380.989908792 -380.989908792 Force two-norm initial, final = 5.18505 8.02033e-12 Force max component initial, final = 4.04352 6.79442e-12 Final line search alpha, max atom move = 1 6.79442e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74022 | 0.74022 | 0.74022 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 1.94 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.13 Other | | 0.0615 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984365 -381.46478 -381.46478 -2000.3664 -2366.8333 -647.36471 -2986.9013 -381.46478 0 984400 -381.68302 -381.68302 95.83173 71.564054 -131.07346 347.0046 -381.68302 0 984500 -381.72784 -381.72784 19.080067 -0.30715689 42.50954 15.037819 -381.72784 0 984600 -381.7292 -381.7292 11.138887 18.822986 18.403781 -3.8101071 -381.7292 0 984700 -381.72926 -381.72926 -0.36371179 1.6261915 -2.0598757 -0.65745119 -381.72926 0 984800 -381.72926 -381.72926 0.0049032361 0.0063253341 0.0054179098 0.0029664643 -381.72926 0 984900 -381.72926 -381.72926 -2.1026125e-05 1.2867499e-05 -7.6159375e-05 2.1350063e-07 -381.72926 0 985000 -381.72926 -381.72926 -6.3647026e-08 -1.9199053e-09 2.4112461e-08 -2.1313363e-07 -381.72926 0 985095 -381.72926 -381.72926 -7.6278766e-11 -3.6593982e-09 5.6678466e-10 2.8637773e-09 -381.72926 0 Loop time of 0.683142 on 1 procs for 730 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.464775626 -381.729255728 -381.729255728 Force two-norm initial, final = 5.03531 6.95797e-12 Force max component initial, final = 3.79151 4.60687e-12 Final line search alpha, max atom move = 1 4.60687e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5917 | 0.5917 | 0.5917 | 0.0 | 86.61 Neigh | 0.025468 | 0.025468 | 0.025468 | 0.0 | 3.73 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 2.22 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.12 Other | | 0.0499 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985095 -382.19448 -382.19448 -2085.9989 -2271.7388 -793.89862 -3192.3592 -382.19448 0 985100 -382.27448 -382.27448 1784.113 -2089.2762 3062.893 4378.7221 -382.27448 0 985200 -382.38914 -382.38914 126.93633 149.71411 154.12582 76.969054 -382.38914 0 985300 -382.41621 -382.41621 -39.12621 -0.66231425 -36.607875 -80.10844 -382.41621 0 985400 -384.67894 -384.67894 -42.069757 -136.52311 88.971506 -78.657667 -384.67894 0 985500 -384.68713 -384.68713 37.207157 53.900201 -18.49658 76.21785 -384.68713 0 985600 -384.68724 -384.68724 0.87854329 0.11239023 0.82443466 1.698805 -384.68724 0 985686 -384.68724 -384.68724 -0.063262598 -0.077313475 -0.069733739 -0.042740579 -384.68724 0 Loop time of 0.585189 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.194481424 -384.687242156 -384.687242156 Force two-norm initial, final = 5.10823 0.0001574 Force max component initial, final = 4.02235 9.47467e-05 Final line search alpha, max atom move = 1 9.47467e-05 Iterations, force evaluations = 591 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48754 | 0.48754 | 0.48754 | 0.0 | 83.31 Neigh | 0.043671 | 0.043671 | 0.043671 | 0.0 | 7.46 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 2.19 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.11 Other | | 0.04042 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2250 ave 2250 max 2250 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: 15452 ave 15452 max 15452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15452 Ave neighs/atom = 133.207 Neighbor list builds = 98 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985686 -385.29472 -385.29472 -1720.5838 -2909.1878 -380.95294 -1871.6107 -385.29472 0 985700 -385.42746 -385.42746 -357.67619 706.73959 -842.81726 -936.9509 -385.42746 0 985800 -385.44986 -385.44986 33.811775 6.6982283 39.930351 54.806745 -385.44986 0 985900 -385.45003 -385.45003 0.63476478 1.4395126 -1.8863038 2.3510856 -385.45003 0 986000 -385.45003 -385.45003 -0.34830981 -0.63511201 -0.32626019 -0.083557238 -385.45003 0 986100 -385.45003 -385.45003 4.3696467e-05 -0.00033638009 0.00023644582 0.00023102367 -385.45003 0 986200 -385.45003 -385.45003 5.729808e-08 1.6166249e-07 8.2359066e-07 -8.1335891e-07 -385.45003 0 986271 -385.45003 -385.45003 -1.4321751e-09 -6.7720487e-10 -2.4951444e-09 -1.124176e-09 -385.45003 0 Loop time of 0.533407 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.294719415 -385.450034534 -385.450034534 Force two-norm initial, final = 4.4014 5.92622e-12 Force max component initial, final = 3.57317 3.05027e-12 Final line search alpha, max atom move = 1 3.05027e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48321 | 0.48321 | 0.48321 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 1.92 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.11 Other | | 0.03923 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 15264 ave 15264 max 15264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15264 Ave neighs/atom = 131.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986271 -385.83458 -385.83458 -1795.7552 -2771.6712 -800.64321 -1814.9512 -385.83458 0 986300 -385.9078 -385.9078 17.599104 110.2888 -108.10816 50.616677 -385.9078 0 986400 -385.90947 -385.90947 12.082748 22.507341 24.260979 -10.520076 -385.90947 0 986500 -385.90949 -385.90949 -0.0018072248 0.069312139 0.11700882 -0.19174264 -385.90949 0 986600 -385.90949 -385.90949 0.0045189535 0.00070196024 0.0048309483 0.008023952 -385.90949 0 986700 -385.90949 -385.90949 6.7712071e-08 7.8495324e-08 4.9260474e-08 7.5380416e-08 -385.90949 0 986736 -385.90949 -385.90949 -4.2387118e-10 -1.0145931e-09 -6.3070298e-10 3.7368252e-10 -385.90949 0 Loop time of 0.442244 on 1 procs for 465 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.834576558 -385.909485834 -385.909485834 Force two-norm initial, final = 4.25299 4.66286e-12 Force max component initial, final = 3.39148 1.24047e-12 Final line search alpha, max atom move = 1 1.24047e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40128 | 0.40128 | 0.40128 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081995 | 0.0081995 | 0.0081995 | 0.0 | 1.85 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.12 Other | | 0.03215 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986736 -386.16025 -386.16025 -2058.648 -2777.3486 -1279.444 -2119.1513 -386.16025 0 986800 -386.24301 -386.24301 -18.471869 2.5041583 -24.590516 -33.32925 -386.24301 0 986900 -386.24349 -386.24349 7.5204428 10.910093 13.755172 -2.1039367 -386.24349 0 987000 -386.2435 -386.2435 0.0016184132 0.0093255148 0.0023586931 -0.0068289684 -386.2435 0 987030 -386.2435 -386.2435 -0.00011994062 -0.00016016302 -0.00022800574 2.8346893e-05 -386.2435 0 Loop time of 0.26866 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.160252161 -386.243496528 -386.243496528 Force two-norm initial, final = 4.63159 1.27181e-06 Force max component initial, final = 3.38893 2.77085e-07 Final line search alpha, max atom move = 1 2.77085e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24446 | 0.24446 | 0.24446 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050352 | 0.0050352 | 0.0050352 | 0.0 | 1.87 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.11 Other | | 0.01881 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15324 ave 15324 max 15324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15324 Ave neighs/atom = 132.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987030 -386.47466 -386.47466 -1984.2766 -2329.9057 -1425.672 -2197.2522 -386.47466 0 987100 -386.61386 -386.61386 29.181404 50.591919 30.631597 6.3206945 -386.61386 0 987200 -386.61742 -386.61742 0.20111109 2.7285164 -1.3799435 -0.74523963 -386.61742 0 987300 -386.61748 -386.61748 0.34930997 0.61398092 1.0550305 -0.62108147 -386.61748 0 987400 -386.61748 -386.61748 0.0010294138 -0.0014440339 0.015840768 -0.011308493 -386.61748 0 987500 -386.61748 -386.61748 1.3905145e-07 -1.0199387e-08 2.1393972e-07 2.13414e-07 -386.61748 0 987558 -386.61748 -386.61748 3.8943373e-09 4.3057809e-09 4.2140115e-09 3.1632193e-09 -386.61748 0 Loop time of 0.489021 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.474661337 -386.617479503 -386.617479503 Force two-norm initial, final = 4.38217 8.97153e-12 Force max component initial, final = 2.83397 5.21255e-12 Final line search alpha, max atom move = 1 5.21255e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44365 | 0.44365 | 0.44365 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009362 | 0.009362 | 0.009362 | 0.0 | 1.91 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.11 Other | | 0.03536 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 132.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987558 -386.92218 -386.92218 -2876.8226 -2547.6829 -2237.4601 -3845.3248 -386.92218 0 987600 -387.20337 -387.20337 -56.466755 -103.38988 -78.151075 12.140691 -387.20337 0 987700 -387.21549 -387.21549 18.544177 -15.72932 15.094155 56.267696 -387.21549 0 987800 -387.21565 -387.21565 -4.7580514 -0.31557687 -8.3645641 -5.5940131 -387.21565 0 987897 -387.21565 -387.21565 0.00099152692 0.0013154303 0.00068276448 0.00097638603 -387.21565 0 Loop time of 0.308478 on 1 procs for 339 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.922176932 -387.215648929 -387.215648929 Force two-norm initial, final = 6.32796 2.14374e-06 Force max component initial, final = 4.65352 1.58221e-06 Final line search alpha, max atom move = 1 1.58221e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27911 | 0.27911 | 0.27911 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059559 | 0.0059559 | 0.0059559 | 0.0 | 1.93 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.12 Other | | 0.02299 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15452 ave 15452 max 15452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15452 Ave neighs/atom = 133.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987897 -387.71474 -387.71474 -2114.9654 -1267.5746 -2054.8727 -3022.449 -387.71474 0 987900 -387.75405 -387.75405 5401.793 3296.409 7035.7209 5873.2491 -387.75405 0 988000 -388.15437 -388.15437 -56.181388 -670.04925 4.9092551 496.59583 -388.15437 0 988100 -388.15785 -388.15785 -21.301533 -14.232072 -23.935362 -25.737166 -388.15785 0 988200 -388.15785 -388.15785 0.09114825 0.53917495 -0.17359019 -0.092140007 -388.15785 0 988229 -388.15785 -388.15785 -0.0027698654 -0.0072004397 0.0036062521 -0.0047154085 -388.15785 0 Loop time of 0.325519 on 1 procs for 332 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.714742088 -388.157852243 -388.157852243 Force two-norm initial, final = 4.83408 1.199e-05 Force max component initial, final = 3.63164 8.56377e-06 Final line search alpha, max atom move = 1 8.56377e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27941 | 0.27941 | 0.27941 | 0.0 | 85.84 Neigh | 0.016664 | 0.016664 | 0.016664 | 0.0 | 5.12 Comm | 0.0068438 | 0.0068438 | 0.0068438 | 0.0 | 2.10 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.11 Other | | 0.02217 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15716 ave 15716 max 15716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15716 Ave neighs/atom = 135.483 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988229 -388.71072 -388.71072 -1739.4066 -671.86693 -1937.5623 -2608.7904 -388.71072 0 988300 -388.96646 -388.96646 -5.6071237 53.795325 11.42998 -82.046676 -388.96646 0 988400 -388.96742 -388.96742 -11.988059 -21.133804 -9.1338042 -5.6965684 -388.96742 0 988500 -388.96743 -388.96743 0.19617266 -0.17874833 0.018673416 0.7485929 -388.96743 0 988600 -388.96743 -388.96743 0.00016939337 0.00023908976 0.0010389623 -0.00076987197 -388.96743 0 988700 -388.96743 -388.96743 -3.1759104e-08 -6.4021158e-08 -1.5751313e-08 -1.5504841e-08 -388.96743 0 988764 -388.96743 -388.96743 9.5377264e-10 -6.4440491e-10 -6.3257588e-09 9.8314816e-09 -388.96743 0 Loop time of 0.5102 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.710718452 -388.967428059 -388.967428059 Force two-norm initial, final = 4.19341 1.42589e-11 Force max component initial, final = 3.11064 1.17261e-11 Final line search alpha, max atom move = 1 1.17261e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46328 | 0.46328 | 0.46328 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095084 | 0.0095084 | 0.0095084 | 0.0 | 1.86 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.12 Other | | 0.03669 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988764 -388.48388 -388.48388 1105.5784 968.13707 1125.3093 1223.2889 -388.48388 0 988800 -388.59528 -388.59528 2.5661629 11.946988 1.0235622 -5.2720617 -388.59528 0 988900 -388.59544 -388.59544 -0.00053571205 -0.045254587 -0.01923932 0.062886771 -388.59544 0 989000 -388.59544 -388.59544 2.4342217e-06 -5.7004186e-05 5.8613228e-05 5.6936225e-06 -388.59544 0 989100 -388.59544 -388.59544 1.3873443e-09 1.5097648e-09 6.1687247e-09 -3.5164567e-09 -388.59544 0 989121 -388.59544 -388.59544 -9.0521054e-11 1.2142508e-09 1.5077125e-10 -1.6365852e-09 -388.59544 0 Loop time of 0.328724 on 1 procs for 357 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.483884191 -388.595440279 -388.595440279 Force two-norm initial, final = 2.53935 2.76836e-12 Force max component initial, final = 1.45453 1.94587e-12 Final line search alpha, max atom move = 1 1.94587e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29892 | 0.29892 | 0.29892 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006263 | 0.006263 | 0.006263 | 0.0 | 1.91 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.12 Other | | 0.02308 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989121 -386.87854 -386.87854 4192.2918 3877.6089 4365.6501 4333.6165 -386.87854 0 989200 -387.20946 -387.20946 5.4857956 18.199144 11.03629 -12.778048 -387.20946 0 989300 -387.20955 -387.20955 0.75718561 1.5086443 0.30906173 0.45385084 -387.20955 0 989400 -387.20955 -387.20955 -0.073271197 0.065907587 -0.171255 -0.11446618 -387.20955 0 989500 -387.20955 -387.20955 0.0062161643 0.0060395478 0.0089087279 0.0037002172 -387.20955 0 989600 -387.20955 -387.20955 -7.309102e-06 -0.00036340755 -0.00045286563 0.00079434586 -387.20955 0 989700 -387.20955 -387.20955 -1.8352456e-06 1.6143913e-05 -3.0340442e-05 8.6907917e-06 -387.20955 0 989800 -387.20955 -387.20955 9.7599743e-09 2.1878221e-07 -1.2285572e-07 -6.6646568e-08 -387.20955 0 989900 -387.20955 -387.20955 -9.9222677e-09 -7.94398e-09 1.1986174e-08 -3.3808997e-08 -387.20955 0 989942 -387.20955 -387.20955 7.23143e-10 1.163907e-09 1.6793913e-09 -6.7386933e-10 -387.20955 0 Loop time of 0.783767 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.878540511 -387.209551361 -387.209551361 Force two-norm initial, final = 8.84111 4.88187e-12 Force max component initial, final = 5.19576 2.00589e-12 Final line search alpha, max atom move = 1 2.00589e-12 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71139 | 0.71139 | 0.71139 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 1.91 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.11 Other | | 0.0564 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989942 -384.92642 -384.92642 7521.9166 7111.1389 7150.0616 8304.5494 -384.92642 0 990000 -385.60854 -385.60854 -227.97053 -554.72359 12.123492 -141.31149 -385.60854 0 990100 -385.61474 -385.61474 75.213491 -14.000854 114.71064 124.93069 -385.61474 0 990200 -385.61497 -385.61497 0.44155306 -0.64678449 0.87847426 1.0929694 -385.61497 0 990300 -385.61497 -385.61497 0.00012045218 -0.0013589913 -0.0012290428 0.0029493906 -385.61497 0 990400 -385.61497 -385.61497 3.6461682e-08 2.3920755e-08 3.5375826e-08 5.0088465e-08 -385.61497 0 990500 -385.61497 -385.61497 3.4660561e-09 1.7064085e-09 6.1735898e-09 2.5181701e-09 -385.61497 0 990501 -385.61497 -385.61497 -3.176752e-09 -7.3056648e-09 1.7123699e-09 -3.936961e-09 -385.61497 0 Loop time of 0.531561 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.926424074 -385.614973956 -385.614973956 Force two-norm initial, final = 15.8341 1.07804e-11 Force max component initial, final = 9.92768 8.83424e-12 Final line search alpha, max atom move = 1 8.83424e-12 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4815 | 0.4815 | 0.4815 | 0.0 | 90.58 Neigh | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.24 Comm | 0.010222 | 0.010222 | 0.010222 | 0.0 | 1.92 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.12 Other | | 0.03783 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990501 -383.83896 -383.83896 6359.6189 4681.7902 5503.7084 8893.3583 -383.83896 0 990600 -384.43231 -384.43231 13.000614 -73.995883 309.33856 -196.34084 -384.43231 0 990700 -384.43962 -384.43962 -2.1737771 -4.5366969 0.62878035 -2.6134147 -384.43962 0 990800 -384.43962 -384.43962 -0.060619035 0.67711456 -0.7128568 -0.14611487 -384.43962 0 990886 -384.43962 -384.43962 0.00035964362 -0.00035595924 -0.00615223 0.0075871201 -384.43962 0 Loop time of 0.37466 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.838959811 -384.439619844 -384.439619844 Force two-norm initial, final = 14.071 1.19385e-05 Force max component initial, final = 10.745 9.14069e-06 Final line search alpha, max atom move = 1 9.14069e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32604 | 0.32604 | 0.32604 | 0.0 | 87.02 Neigh | 0.01386 | 0.01386 | 0.01386 | 0.0 | 3.70 Comm | 0.0078466 | 0.0078466 | 0.0078466 | 0.0 | 2.09 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.11 Other | | 0.02646 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990886 -383.25647 -383.25647 5157.053 4185.7519 3594.8187 7690.5886 -383.25647 0 990900 -383.53712 -383.53712 -217.81432 265.26145 -107.24483 -811.4596 -383.53712 0 991000 -383.79315 -383.79315 -185.58195 -133.40345 -161.32905 -262.01334 -383.79315 0 991100 -383.82051 -383.82051 -3.707418 -26.947818 -7.1106044 22.936168 -383.82051 0 991200 -383.8209 -383.8209 -0.49987297 0.21209814 -0.099207129 -1.6125099 -383.8209 0 991300 -383.8209 -383.8209 -0.010070565 -0.019906678 0.012534949 -0.022839967 -383.8209 0 991385 -383.8209 -383.8209 0.0057316643 0.0084882767 0.0043432325 0.0043634838 -383.8209 0 Loop time of 0.471513 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.256473749 -383.820897117 -383.820897117 Force two-norm initial, final = 11.7391 1.30145e-05 Force max component initial, final = 9.38755 1.04889e-05 Final line search alpha, max atom move = 1 1.04889e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41306 | 0.41306 | 0.41306 | 0.0 | 87.60 Neigh | 0.013968 | 0.013968 | 0.013968 | 0.0 | 2.96 Comm | 0.0097303 | 0.0097303 | 0.0097303 | 0.0 | 2.06 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.11 Other | | 0.03414 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15032 ave 15032 max 15032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15032 Ave neighs/atom = 129.586 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991385 -383.21422 -383.21422 3349.9095 2254.8329 2265.2037 5529.6918 -383.21422 0 991400 -383.34633 -383.34633 -76.406633 94.640412 -518.96135 195.10104 -383.34633 0 991500 -383.40851 -383.40851 101.91396 111.97977 114.56812 79.193981 -383.40851 0 991600 -383.41057 -383.41057 10.155859 20.863474 1.8871487 7.7169548 -383.41057 0 991700 -383.41058 -383.41058 0.17838274 -0.038806862 -0.49709677 1.0710519 -383.41058 0 991800 -383.41058 -383.41058 0.095294461 0.093691148 0.04077356 0.15141867 -383.41058 0 991900 -383.41058 -383.41058 -0.0010826398 0.009416921 -0.032580917 0.019916077 -383.41058 0 992000 -383.41058 -383.41058 -0.014258405 -0.011776843 -0.023433495 -0.007564878 -383.41058 0 992100 -383.41058 -383.41058 0.00067238227 0.0012854877 -0.015250621 0.01598228 -383.41058 0 992200 -383.41058 -383.41058 -5.7527447e-09 2.7233831e-08 -2.45002e-08 -1.9991865e-08 -383.41058 0 992299 -383.41058 -383.41058 -6.0002453e-09 -7.5920553e-09 -3.8818828e-09 -6.5267979e-09 -383.41058 0 Loop time of 0.863134 on 1 procs for 914 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.214220838 -383.410581644 -383.410581644 Force two-norm initial, final = 8.01497 1.38335e-11 Force max component initial, final = 6.84101 9.44464e-12 Final line search alpha, max atom move = 1 9.44464e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76524 | 0.76524 | 0.76524 | 0.0 | 88.66 Neigh | 0.010464 | 0.010464 | 0.010464 | 0.0 | 1.21 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.04 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.12 Other | | 0.06862 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 15040 ave 15040 max 15040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15040 Ave neighs/atom = 129.655 Neighbor list builds = 25 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992299 -382.84951 -382.84951 2889.348 2184.7816 1456.8657 5026.3966 -382.84951 0 992300 -382.85875 -382.85875 -715.14904 -1348.4174 -1438.3417 641.31195 -382.85875 0 992400 -383.02742 -383.02742 -55.109756 -20.083669 40.104813 -185.35041 -383.02742 0 992500 -383.03322 -383.03322 -16.260508 -34.077784 -51.857793 37.154052 -383.03322 0 992600 -383.03345 -383.03345 1.4428324 -0.65015041 3.575466 1.4031816 -383.03345 0 992700 -383.03345 -383.03345 -0.014682336 -0.0063987022 -0.018852803 -0.018795502 -383.03345 0 992800 -383.03345 -383.03345 -9.2518438e-07 5.18886e-05 -2.612066e-06 -5.2052087e-05 -383.03345 0 992835 -383.03345 -383.03345 -7.9332995e-10 -4.1783642e-08 1.0311909e-07 -6.3715437e-08 -383.03345 0 Loop time of 0.521788 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.849509318 -383.033447745 -383.033447745 Force two-norm initial, final = 7.13356 9.64695e-10 Force max component initial, final = 6.25485 3.07215e-10 Final line search alpha, max atom move = 1 3.07215e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4479 | 0.4479 | 0.4479 | 0.0 | 85.84 Neigh | 0.02248 | 0.02248 | 0.02248 | 0.0 | 4.31 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 2.16 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.11 Other | | 0.03944 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2241 ave 2241 max 2241 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: 14988 ave 14988 max 14988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14988 Ave neighs/atom = 129.207 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992835 -382.41528 -382.41528 2459.0094 2634.4432 874.80703 3867.7778 -382.41528 0 992900 -382.53673 -382.53673 -8.8233041 73.780858 -66.147875 -34.102896 -382.53673 0 993000 -382.54627 -382.54627 -2.7418521 -0.52562352 -6.0936092 -1.6063235 -382.54627 0 993100 -382.54629 -382.54629 0.69226681 -1.251242 2.5264826 0.80155984 -382.54629 0 993200 -382.54629 -382.54629 -0.25470154 -0.29861988 -0.23770168 -0.22778307 -382.54629 0 993300 -382.54629 -382.54629 0.00022073414 0.00033518811 1.7395383e-05 0.00030961892 -382.54629 0 993400 -382.54629 -382.54629 4.802455e-07 5.6206638e-07 1.4773881e-06 -5.9871794e-07 -382.54629 0 993458 -382.54629 -382.54629 -2.0646198e-08 -7.6914864e-08 -1.8518615e-09 1.682813e-08 -382.54629 0 Loop time of 0.550615 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.415282995 -382.546293089 -382.546293089 Force two-norm initial, final = 6.03711 9.99688e-11 Force max component initial, final = 4.84688 9.6787e-11 Final line search alpha, max atom move = 1 9.6787e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49601 | 0.49601 | 0.49601 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011199 | 0.011199 | 0.011199 | 0.0 | 2.03 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.12 Other | | 0.04263 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993458 -381.62868 -381.62868 2590.096 3508.4804 602.69747 3659.1102 -381.62868 0 993500 -381.84944 -381.84944 -221.99629 -547.28272 12.957536 -131.6637 -381.84944 0 993600 -381.8689 -381.8689 -40.875986 -19.844654 -64.80537 -37.977936 -381.8689 0 993700 -381.86908 -381.86908 0.22624047 0.49048116 0.71692994 -0.52868969 -381.86908 0 993800 -381.86908 -381.86908 -0.10661311 -0.46617017 0.49460167 -0.34827083 -381.86908 0 993900 -381.86908 -381.86908 -0.0013192035 -0.0019171236 0.0010155587 -0.0030560456 -381.86908 0 994000 -381.86908 -381.86908 -5.4835574e-05 -0.00055496061 0.00036935827 2.1095614e-05 -381.86908 0 994100 -381.86908 -381.86908 1.9585275e-06 -9.7966221e-05 0.00010756717 -3.7253701e-06 -381.86908 0 994145 -381.86908 -381.86908 1.2157262e-05 7.8489417e-06 1.5300498e-05 1.3322346e-05 -381.86908 0 Loop time of 0.620476 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.628679933 -381.869082903 -381.869082903 Force two-norm initial, final = 6.60522 2.97846e-08 Force max component initial, final = 4.60677 1.93659e-08 Final line search alpha, max atom move = 1 1.93659e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55874 | 0.55874 | 0.55874 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012637 | 0.012637 | 0.012637 | 0.0 | 2.04 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Other | | 0.04813 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994145 -381.63092 -381.63092 720.18591 -210.24723 345.03687 2025.7681 -381.63092 0 994200 -381.65613 -381.65613 -32.478305 -68.358828 -124.00052 94.924432 -381.65613 0 994300 -381.65651 -381.65651 0.11180382 -0.31506755 0.46690767 0.18357134 -381.65651 0 994400 -381.65651 -381.65651 0.0060247684 -0.019985861 0.020469834 0.017590332 -381.65651 0 994500 -381.65651 -381.65651 1.7453508e-05 1.8833347e-05 1.458788e-05 1.8939296e-05 -381.65651 0 994592 -381.65651 -381.65651 -4.6015523e-09 -6.0600821e-09 3.9666129e-10 -8.1412362e-09 -381.65651 0 Loop time of 0.405243 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.630918444 -381.656514568 -381.656514568 Force two-norm initial, final = 2.68687 1.34141e-11 Force max component initial, final = 2.56455 1.03028e-11 Final line search alpha, max atom move = 1 1.03028e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36481 | 0.36481 | 0.36481 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080101 | 0.0080101 | 0.0080101 | 0.0 | 1.98 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.11 Other | | 0.0319 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994592 -380.71308 -380.71308 2543.3582 3258.3173 730.04374 3641.7136 -380.71308 0 994600 -380.86922 -380.86922 -669.29539 -907.5549 -892.36028 -207.97098 -380.86922 0 994700 -380.9513 -380.9513 7.0683416 10.22047 -6.3499437 17.334499 -380.9513 0 994800 -380.95339 -380.95339 -0.4412072 0.34750115 0.056310857 -1.7274336 -380.95339 0 994900 -380.95344 -380.95344 0.48702212 0.44057087 0.64933021 0.37116528 -380.95344 0 995000 -380.95344 -380.95344 0.0053242996 0.0064678536 0.010067193 -0.00056214826 -380.95344 0 995085 -380.95344 -380.95344 -3.9715644e-06 -8.319829e-05 -2.0798425e-05 9.2082022e-05 -380.95344 0 Loop time of 0.46758 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.713082872 -380.953436318 -380.953436318 Force two-norm initial, final = 6.55994 1.60864e-07 Force max component initial, final = 4.61679 1.16866e-07 Final line search alpha, max atom move = 1 1.16866e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42436 | 0.42436 | 0.42436 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088522 | 0.0088522 | 0.0088522 | 0.0 | 1.89 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.03372 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995085 -380.04181 -380.04181 2492.9908 2826.0574 742.54939 3910.3656 -380.04181 0 995100 -380.26841 -380.26841 -147.24407 -142.22696 -51.559641 -247.9456 -380.26841 0 995200 -380.30869 -380.30869 10.485556 -20.806964 39.322845 12.940786 -380.30869 0 995300 -380.30901 -380.30901 0.37458048 0.27662582 3.0148312 -2.1677156 -380.30901 0 995400 -380.30902 -380.30902 -0.25689997 -0.21623728 -0.85655815 0.30209554 -380.30902 0 995500 -380.30902 -380.30902 -0.0067940784 -0.052891775 -0.029587089 0.062096628 -380.30902 0 995600 -380.30902 -380.30902 5.895916e-07 -1.309098e-06 1.1040607e-06 1.9738121e-06 -380.30902 0 995700 -380.30902 -380.30902 2.0289775e-07 1.9440411e-07 2.4853838e-07 1.6575077e-07 -380.30902 0 995768 -380.30902 -380.30902 -1.3505807e-09 -2.8510864e-09 1.5399141e-09 -2.7405698e-09 -380.30902 0 Loop time of 0.612311 on 1 procs for 683 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.041809933 -380.309016319 -380.309016319 Force two-norm initial, final = 6.63919 6.29612e-12 Force max component initial, final = 4.98218 3.65179e-12 Final line search alpha, max atom move = 1 3.65179e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55308 | 0.55308 | 0.55308 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012221 | 0.012221 | 0.012221 | 0.0 | 2.00 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.12 Other | | 0.04615 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995768 -379.68283 -379.68283 2094.6489 2249.8501 368.43039 3665.6663 -379.68283 0 995800 -379.88703 -379.88703 -335.09767 -251.86512 -107.12984 -646.29806 -379.88703 0 995900 -379.91459 -379.91459 124.5164 51.928667 151.38568 170.23486 -379.91459 0 996000 -379.91569 -379.91569 -10.955769 -8.7860709 -17.052275 -7.0289597 -379.91569 0 996100 -379.91578 -379.91578 -0.70191471 -1.2919341 -0.33906658 -0.47474342 -379.91578 0 996200 -379.91578 -379.91578 -0.0010092944 0.0011061351 -0.0013102224 -0.002823796 -379.91578 0 996300 -379.91578 -379.91578 -8.5228303e-07 7.1319355e-06 -6.1656678e-06 -3.5231168e-06 -379.91578 0 996400 -379.91578 -379.91578 -2.2619867e-09 1.1211414e-08 -6.7021059e-09 -1.1295268e-08 -379.91578 0 996432 -379.91578 -379.91578 1.2497634e-09 -8.0857863e-10 5.4312837e-10 4.0147406e-09 -379.91578 0 Loop time of 0.598799 on 1 procs for 664 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.682829257 -379.915777524 -379.915777524 Force two-norm initial, final = 6.00012 6.02882e-12 Force max component initial, final = 4.69879 5.14934e-12 Final line search alpha, max atom move = 1 5.14934e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53615 | 0.53615 | 0.53615 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 2.10 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.12 Other | | 0.04918 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2247 ave 2247 max 2247 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996432 -379.53178 -379.53178 586.0579 194.7878 -218.40987 1781.7958 -379.53178 0 996500 -379.69058 -379.69058 16.832912 31.43724 31.868459 -12.806965 -379.69058 0 996600 -379.69691 -379.69691 -7.2025757 -18.655776 -3.0637162 0.11176562 -379.69691 0 996700 -379.69705 -379.69705 0.30784754 -0.33679208 0.89057287 0.36976183 -379.69705 0 996800 -379.69705 -379.69705 0.42231489 0.31478703 0.48799897 0.46415868 -379.69705 0 996850 -379.69705 -379.69705 -0.0018515384 -0.0021028749 -0.0021277222 -0.0013240182 -379.69705 0 Loop time of 0.372602 on 1 procs for 418 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.531776806 -379.697054624 -379.697054624 Force two-norm initial, final = 3.05759 5.58485e-06 Force max component initial, final = 2.29421 2.74456e-06 Final line search alpha, max atom move = 1 2.74456e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33456 | 0.33456 | 0.33456 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092933 | 0.0092933 | 0.0092933 | 0.0 | 2.49 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.13 Other | | 0.02818 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996850 -379.51318 -379.51318 -11.719225 -426.46364 -456.72082 848.02679 -379.51318 0 996900 -379.68815 -379.68815 -127.19175 -13.821121 -186.34255 -181.41159 -379.68815 0 997000 -379.70131 -379.70131 3.5511149 7.8302648 -4.6662987 7.4893786 -379.70131 0 997100 -379.70138 -379.70138 1.4359899 2.8154586 1.2156627 0.2768483 -379.70138 0 997200 -379.70138 -379.70138 -0.019457787 -0.19062611 0.25062549 -0.11837274 -379.70138 0 997300 -379.70138 -379.70138 3.837673e-06 2.6069508e-05 -7.8754306e-05 6.4197817e-05 -379.70138 0 997400 -379.70138 -379.70138 1.5469606e-08 -9.2411337e-09 3.6688013e-08 1.8961939e-08 -379.70138 0 997440 -379.70138 -379.70138 3.0709239e-09 -1.2346445e-09 1.8045606e-09 8.6428556e-09 -379.70138 0 Loop time of 0.531099 on 1 procs for 590 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.513181178 -379.701378494 -379.701378494 Force two-norm initial, final = 2.34169 1.34787e-11 Force max component initial, final = 1.09401 1.11417e-11 Final line search alpha, max atom move = 1 1.11417e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47915 | 0.47915 | 0.47915 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 2.00 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.12 Other | | 0.04056 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997440 -379.71736 -379.71736 -1005.6864 -1378.5223 -929.75483 -708.78218 -379.71736 0 997500 -379.86579 -379.86579 82.576587 95.677278 61.677559 90.374925 -379.86579 0 997600 -379.86614 -379.86614 4.2232139 4.3727784 4.0807188 4.2161444 -379.86614 0 997700 -379.86616 -379.86616 -2.3132005 -3.4230015 2.2670217 -5.7836218 -379.86616 0 997800 -379.86616 -379.86616 -0.00010952718 0.00042087865 -0.00047982319 -0.00026963701 -379.86616 0 997900 -379.86616 -379.86616 -2.7460996e-05 -3.4524557e-05 -2.2668579e-05 -2.5189852e-05 -379.86616 0 998000 -379.86616 -379.86616 3.3645355e-08 -3.5556989e-08 -1.4408532e-07 2.8057838e-07 -379.86616 0 998100 -379.86616 -379.86616 3.87046e-09 3.7544428e-10 9.6995299e-09 1.5364057e-09 -379.86616 0 998105 -379.86616 -379.86616 -7.3249572e-10 1.1619951e-09 -4.4680647e-10 -2.9126758e-09 -379.86616 0 Loop time of 0.622487 on 1 procs for 665 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.717358399 -379.866160853 -379.866160853 Force two-norm initial, final = 2.84047 6.06528e-12 Force max component initial, final = 1.78007 3.7585e-12 Final line search alpha, max atom move = 1 3.7585e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56318 | 0.56318 | 0.56318 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 1.97 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.12 Other | | 0.04614 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998105 -380.03444 -380.03444 -1246.2134 -1914.3649 -892.17156 -932.10371 -380.03444 0 998200 -380.20272 -380.20272 44.95684 44.196618 70.747415 19.926487 -380.20272 0 998300 -380.20334 -380.20334 -1.8462984 -1.998825 -1.9034908 -1.6365793 -380.20334 0 998400 -380.20336 -380.20336 -0.0086534992 -0.043804642 0.085269585 -0.067425441 -380.20336 0 998417 -380.20336 -380.20336 0.008264891 0.010678782 0.010472488 0.0036434023 -380.20336 0 Loop time of 0.282036 on 1 procs for 312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.034437298 -380.203355128 -380.203355128 Force two-norm initial, final = 3.31838 2.222e-05 Force max component initial, final = 2.46733 1.37331e-05 Final line search alpha, max atom move = 1 1.37331e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25385 | 0.25385 | 0.25385 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057671 | 0.0057671 | 0.0057671 | 0.0 | 2.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.12 Other | | 0.02202 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998417 -380.45137 -380.45137 -1449.3407 -1932.6118 -1106.789 -1308.6212 -380.45137 0 998500 -380.6422 -380.6422 15.057281 53.316824 7.189568 -15.33455 -380.6422 0 998600 -380.64743 -380.64743 -6.1482013 -9.393545 14.038153 -23.089212 -380.64743 0 998700 -380.64746 -380.64746 -0.39156345 0.59925793 -1.4025017 -0.37144663 -380.64746 0 998800 -380.64747 -380.64747 0.86024618 0.61143647 0.94690366 1.0223984 -380.64747 0 998900 -380.64747 -380.64747 -0.024728417 -0.028939558 -0.027628282 -0.017617411 -380.64747 0 998956 -380.64747 -380.64747 -0.0016556256 -0.0016066415 -0.0020053575 -0.0013548778 -380.64747 0 Loop time of 0.507726 on 1 procs for 539 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.451373358 -380.647465358 -380.647465358 Force two-norm initial, final = 3.54936 4.26579e-06 Force max component initial, final = 2.48324 2.56497e-06 Final line search alpha, max atom move = 1 2.56497e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45623 | 0.45623 | 0.45623 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098209 | 0.0098209 | 0.0098209 | 0.0 | 1.93 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.12 Other | | 0.04093 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998956 -380.95434 -380.95434 -1673.127 -2138.9984 -1362.8513 -1517.5312 -380.95434 0 999000 -381.15231 -381.15231 143.33441 126.38749 188.24293 115.3728 -381.15231 0 999100 -381.20069 -381.20069 26.704875 0.80134813 -21.87606 101.18934 -381.20069 0 999200 -381.20212 -381.20212 8.5613745 23.908764 -34.883809 36.659168 -381.20212 0 999300 -381.20215 -381.20215 -0.56600648 -5.3258673 3.6855746 -0.057726831 -381.20215 0 999400 -381.20215 -381.20215 0.00093376216 0.0042154509 -0.0022321391 0.00081797463 -381.20215 0 999500 -381.20215 -381.20215 1.2706422e-06 1.5078113e-06 9.1361838e-07 1.3904968e-06 -381.20215 0 999537 -381.20215 -381.20215 -1.5280617e-07 -3.3809883e-07 -8.3812132e-07 7.1780165e-07 -381.20215 0 Loop time of 0.561013 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.95434125 -381.202154073 -381.202154073 Force two-norm initial, final = 3.92001 1.47466e-09 Force max component initial, final = 2.73591 1.06488e-09 Final line search alpha, max atom move = 1 1.06488e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47799 | 0.47799 | 0.47799 | 0.0 | 85.20 Neigh | 0.026033 | 0.026033 | 0.026033 | 0.0 | 4.64 Comm | 0.012221 | 0.012221 | 0.012221 | 0.0 | 2.18 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.15 Other | | 0.04382 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999537 -381.5611 -381.5611 -2476.4241 -3539.6424 -1758.7938 -2130.836 -381.5611 0 999600 -383.78024 -383.78024 -672.58603 -143.90643 -1666.8986 -206.95308 -383.78024 0 999700 -384.58982 -384.58982 -185.48431 -707.41384 37.750758 113.21015 -384.58982 0 999800 -384.61813 -384.61813 -27.29494 -89.807076 12.499407 -4.5771498 -384.61813 0 999900 -384.61828 -384.61828 4.7599606 7.9076339 4.8205599 1.551688 -384.61828 0 999976 -384.61828 -384.61828 -0.00094695178 -0.00072724061 -0.010596179 0.0084825642 -384.61828 0 Loop time of 0.414367 on 1 procs for 439 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.561096819 -384.61827911 -384.61827911 Force two-norm initial, final = 5.74965 1.70815e-05 Force max component initial, final = 4.49406 1.30621e-05 Final line search alpha, max atom move = 1 1.30621e-05 Iterations, force evaluations = 439 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35496 | 0.35496 | 0.35496 | 0.0 | 85.66 Neigh | 0.021116 | 0.021116 | 0.021116 | 0.0 | 5.10 Comm | 0.0088179 | 0.0088179 | 0.0088179 | 0.0 | 2.13 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.12 Other | | 0.02891 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999976 -384.76574 -384.76574 -1372.4568 -1924.8607 -1111.53 -1080.9797 -384.76574 0 1000000 -384.85267 -384.85267 -34.931475 140.862 -129.08698 -116.56944 -384.85267 0 1000100 -384.86416 -384.86416 45.579621 108.95957 43.843709 -16.064414 -384.86416 0 1000200 -384.86442 -384.86442 3.0384161 2.0957638 -1.1663228 8.1858073 -384.86442 0 1000300 -384.86442 -384.86442 -0.00031295026 0.00010551936 -0.001758535 0.00071416487 -384.86442 0 1000400 -384.86442 -384.86442 2.1759011e-07 -9.6401477e-07 3.7619613e-07 1.240589e-06 -384.86442 0 1000452 -384.86442 -384.86442 3.157037e-09 3.3189326e-09 6.8386957e-09 -6.8651746e-10 -384.86442 0 Loop time of 0.454018 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.765736138 -384.864420902 -384.864420902 Force two-norm initial, final = 3.16317 1.08353e-11 Force max component initial, final = 2.37965 8.43977e-12 Final line search alpha, max atom move = 1 8.43977e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39528 | 0.39528 | 0.39528 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086911 | 0.0086911 | 0.0086911 | 0.0 | 1.91 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.12 Other | | 0.04944 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000452 -384.95255 -384.95255 -1049.9289 -1425.4631 -601.42757 -1122.8962 -384.95255 0 1000500 -384.99999 -384.99999 -251.62696 -218.24114 -159.74833 -376.89142 -384.99999 0 1000600 -385.0039 -385.0039 -1.6634888 2.2048015 2.5541546 -9.7494226 -385.0039 0 1000700 -385.0039 -385.0039 -0.64175257 -0.46712158 -0.65335587 -0.80478026 -385.0039 0 1000800 -385.0039 -385.0039 0.0081472558 -0.080164574 0.0539091 0.050697242 -385.0039 0 1000864 -385.0039 -385.0039 0.0028852719 0.0025595753 0.0052247493 0.00087149099 -385.0039 0 Loop time of 0.381471 on 1 procs for 412 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.952546532 -385.003901396 -385.003901396 Force two-norm initial, final = 2.45402 7.41453e-06 Force max component initial, final = 1.75866 6.43884e-06 Final line search alpha, max atom move = 1 6.43884e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34481 | 0.34481 | 0.34481 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075948 | 0.0075948 | 0.0075948 | 0.0 | 1.99 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.12 Other | | 0.02854 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000864 -385.03049 -385.03049 -796.02482 -901.90139 -343.26913 -1142.9039 -385.03049 0 1000900 -385.07326 -385.07326 53.003611 -1.3472928 61.598658 98.759467 -385.07326 0 1001000 -385.0786 -385.0786 -0.21801425 -0.52855391 -1.2049753 1.0794864 -385.0786 0 1001100 -385.07861 -385.07861 -1.032666 -0.36085676 -1.8734093 -0.86373208 -385.07861 0 1001200 -385.07861 -385.07861 -0.10872078 -0.092208988 -0.064696894 -0.16925645 -385.07861 0 1001300 -385.07861 -385.07861 0.00062332305 -0.00073927893 0.0012210604 0.0013881877 -385.07861 0 1001400 -385.07861 -385.07861 2.6028425e-05 -3.0117313e-05 3.9263484e-05 6.8939104e-05 -385.07861 0 1001438 -385.07861 -385.07861 8.6368009e-06 1.094316e-05 1.2111734e-05 2.8555086e-06 -385.07861 0 Loop time of 0.529333 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.030487195 -385.078612337 -385.078612337 Force two-norm initial, final = 1.95438 2.09679e-08 Force max component initial, final = 1.40856 1.49193e-08 Final line search alpha, max atom move = 1 1.49193e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47913 | 0.47913 | 0.47913 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010204 | 0.010204 | 0.010204 | 0.0 | 1.93 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.12 Other | | 0.03928 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001438 -385.13617 -385.13617 -259.27326 -67.820732 -337.99062 -372.00842 -385.13617 0 1001500 -385.18249 -385.18249 395.89899 125.29098 500.00983 562.39615 -385.18249 0 1001600 -385.18491 -385.18491 -2.1962289 -1.8504196 -0.78998074 -3.9482863 -385.18491 0 1001700 -385.18491 -385.18491 -0.05995381 -0.056583697 -0.056401404 -0.06687633 -385.18491 0 1001800 -385.18491 -385.18491 -3.4034866e-07 0.0001557197 -0.00072093784 0.00056419709 -385.18491 0 1001900 -385.18491 -385.18491 -1.2803257e-09 -2.1636416e-09 -1.2738542e-09 -4.0348133e-10 -385.18491 0 1001919 -385.18491 -385.18491 -2.1973364e-09 3.350468e-09 -6.2417349e-09 -3.7007423e-09 -385.18491 0 Loop time of 0.449608 on 1 procs for 481 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.136166133 -385.184914006 -385.184914006 Force two-norm initial, final = 0.883481 1.05065e-11 Force max component initial, final = 0.458241 7.68922e-12 Final line search alpha, max atom move = 1 7.68922e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40628 | 0.40628 | 0.40628 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089331 | 0.0089331 | 0.0089331 | 0.0 | 1.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.03376 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001919 -385.28 -385.28 -55.48622 424.61797 80.221027 -671.29766 -385.28 0 1002000 -385.32865 -385.32865 -38.504436 -105.65654 7.8865693 -17.743335 -385.32865 0 1002100 -385.32987 -385.32987 0.17385957 -1.0185896 -2.025954 3.5661223 -385.32987 0 1002200 -385.32987 -385.32987 0.51278684 1.4973481 -0.24515767 0.28617014 -385.32987 0 1002300 -385.32987 -385.32987 0.39038735 1.0650434 -0.28886227 0.39498094 -385.32987 0 1002400 -385.32987 -385.32987 6.2488149e-05 0.00071117823 -0.0056002578 0.0050765441 -385.32987 0 1002416 -385.32987 -385.32987 1.5494161e-05 -0.00024648239 0.00015080929 0.00014215559 -385.32987 0 Loop time of 0.441849 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.27999692 -385.329871044 -385.329871044 Force two-norm initial, final = 1.14325 4.92466e-07 Force max component initial, final = 0.826784 3.03022e-07 Final line search alpha, max atom move = 1 3.03022e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39924 | 0.39924 | 0.39924 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091977 | 0.0091977 | 0.0091977 | 0.0 | 2.08 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.13 Other | | 0.03277 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002416 -385.36064 -385.36064 -49.241407 1366.552 -146.65874 -1367.6174 -385.36064 0 1002500 -385.45628 -385.45628 -0.66535331 -105.79673 84.387889 19.412779 -385.45628 0 1002600 -385.45955 -385.45955 52.426618 4.0620005 84.587443 68.630411 -385.45955 0 1002700 -385.4599 -385.4599 -1.9752003 -3.2357866 -4.057512 1.3676975 -385.4599 0 1002800 -385.4599 -385.4599 -0.0019256237 -0.0032643389 -0.0014997921 -0.0010127402 -385.4599 0 1002900 -385.4599 -385.4599 -1.3251005e-06 1.6897982e-06 4.819272e-06 -1.0484372e-05 -385.4599 0 1003000 -385.4599 -385.4599 8.6447934e-09 4.4041009e-09 9.9783225e-09 1.1551957e-08 -385.4599 0 1003037 -385.4599 -385.4599 -2.6778256e-10 2.3255451e-09 3.7463404e-09 -6.8752331e-09 -385.4599 0 Loop time of 0.607824 on 1 procs for 621 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.360637378 -385.459902619 -385.459902619 Force two-norm initial, final = 2.44111 1.03014e-11 Force max component initial, final = 1.68259 8.48714e-12 Final line search alpha, max atom move = 1 8.48714e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52871 | 0.52871 | 0.52871 | 0.0 | 86.98 Neigh | 0.02166 | 0.02166 | 0.02166 | 0.0 | 3.56 Comm | 0.012669 | 0.012669 | 0.012669 | 0.0 | 2.08 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.13 Other | | 0.04387 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003037 -385.10503 -385.10503 958.4036 4016.6499 117.17014 -1258.6092 -385.10503 0 1003100 -386.2254 -386.2254 -231.74802 246.1107 -389.69163 -551.66313 -386.2254 0 1003200 -386.25259 -386.25259 -2.3201841 1.0649229 -5.5650864 -2.4603886 -386.25259 0 1003300 -386.25264 -386.25264 -0.50804937 -0.81294946 0.51217499 -1.2233736 -386.25264 0 1003400 -386.25264 -386.25264 2.3389045 1.693748 4.9989839 0.32398157 -386.25264 0 1003500 -386.25264 -386.25264 0.045258415 -0.053947889 -0.0086229014 0.19834604 -386.25264 0 1003600 -386.25264 -386.25264 -0.013643333 -0.052970783 0.03748327 -0.025442488 -386.25264 0 1003700 -386.25264 -386.25264 -0.086769144 -0.13379233 0.015395736 -0.14191084 -386.25264 0 1003726 -386.25264 -386.25264 -0.023558082 -0.01026707 -0.041087223 -0.019319952 -386.25264 0 Loop time of 0.660732 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.105028073 -386.252644337 -386.252644337 Force two-norm initial, final = 5.19692 7.32505e-05 Force max component initial, final = 4.92324 4.92543e-05 Final line search alpha, max atom move = 1 4.92543e-05 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60151 | 0.60151 | 0.60151 | 0.0 | 91.04 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.11 Comm | 0.012146 | 0.012146 | 0.012146 | 0.0 | 1.84 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.12 Other | | 0.04543 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003726 -385.85088 -385.85088 951.99321 3082.3182 -40.571966 -185.76662 -385.85088 0 1003800 -386.28092 -386.28092 -6.5105755 6.8053729 -14.487331 -11.849769 -386.28092 0 1003900 -386.28093 -386.28093 -0.0026022021 0.048880582 -0.056491958 -0.00019523018 -386.28093 0 1003905 -386.28093 -386.28093 0.0026913903 0.0049083651 0.0050425418 -0.001876736 -386.28093 0 Loop time of 0.17463 on 1 procs for 179 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.850880273 -386.280930781 -386.280930781 Force two-norm initial, final = 4.13316 2.70591e-05 Force max component initial, final = 3.69545 6.04592e-06 Final line search alpha, max atom move = 1 6.04592e-06 Iterations, force evaluations = 179 357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15873 | 0.15873 | 0.15873 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032215 | 0.0032215 | 0.0032215 | 0.0 | 1.84 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.12 Other | | 0.01243 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15764 ave 15764 max 15764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15764 Ave neighs/atom = 135.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003905 -384.20494 -384.20494 4173.3279 6553.1257 -240.12693 6206.9849 -384.20494 0 1004000 -384.83406 -384.83406 -73.337444 -95.083702 -120.16583 -4.7628 -384.83406 0 1004100 -384.83452 -384.83452 0.50419416 1.7883002 0.54102186 -0.81673953 -384.83452 0 1004200 -384.83453 -384.83453 -0.080455234 -0.095399432 -0.043775094 -0.10219118 -384.83453 0 1004295 -384.83453 -384.83453 5.6136021e-07 3.9044403e-07 -7.8717587e-06 9.1653953e-06 -384.83453 0 Loop time of 0.379505 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.20493567 -384.834531009 -384.834531009 Force two-norm initial, final = 11.0862 1.57389e-08 Force max component initial, final = 7.84978 1.0938e-08 Final line search alpha, max atom move = 1 1.0938e-08 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33473 | 0.33473 | 0.33473 | 0.0 | 88.20 Neigh | 0.010589 | 0.010589 | 0.010589 | 0.0 | 2.79 Comm | 0.0075984 | 0.0075984 | 0.0075984 | 0.0 | 2.00 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.11 Other | | 0.02612 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004295 -381.98802 -381.98802 5310.5745 5247.7586 -108.30454 10792.269 -381.98802 0 1004300 -382.67341 -382.67341 -616.84634 1884.1451 -2374.5331 -1360.151 -382.67341 0 1004400 -383.23027 -383.23027 -179.16685 -647.73735 122.74303 -12.506231 -383.23027 0 1004500 -383.30756 -383.30756 34.330306 50.648675 36.266937 16.075308 -383.30756 0 1004600 -383.33049 -383.33049 7.6201649 86.248587 -57.629113 -5.7589796 -383.33049 0 1004700 -383.33121 -383.33121 37.682086 67.427148 8.8687673 36.750342 -383.33121 0 1004800 -383.33123 -383.33123 0.070566679 -0.36453103 0.24640621 0.32982486 -383.33123 0 1004900 -383.33123 -383.33123 0.00012654861 -0.0027350925 0.00087733423 0.0022374041 -383.33123 0 1005000 -383.33123 -383.33123 -8.4462124e-10 -1.6794125e-07 5.5529804e-07 -3.8989065e-07 -383.33123 0 1005100 -383.33123 -383.33123 -1.0042905e-08 -7.5807793e-09 -1.0968175e-08 -1.1579761e-08 -383.33123 0 1005118 -383.33123 -383.33123 -1.0227097e-09 -9.6891199e-10 -1.2551758e-09 -8.4404125e-10 -383.33123 0 Loop time of 0.771092 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.988017068 -383.331234992 -383.331234992 Force two-norm initial, final = 14.8153 3.47456e-12 Force max component initial, final = 12.9942 1.54201e-12 Final line search alpha, max atom move = 1 1.54201e-12 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69203 | 0.69203 | 0.69203 | 0.0 | 89.75 Neigh | 0.0025759 | 0.0025759 | 0.0025759 | 0.0 | 0.33 Comm | 0.019337 | 0.019337 | 0.019337 | 0.0 | 2.51 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.12 Other | | 0.05609 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15156 Ave neighs/atom = 130.655 Neighbor list builds = 6 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005118 -381.97133 -381.97133 3707.4115 1836.5679 130.77922 9154.8874 -381.97133 0 1005200 -382.40705 -382.40705 12.571892 -4.1454819 37.734586 4.1265724 -382.40705 0 1005300 -382.40763 -382.40763 -1.5834238 0.46452149 -3.2180531 -1.9967398 -382.40763 0 1005400 -382.40764 -382.40764 -0.40395193 -0.65169692 -0.82818568 0.26802682 -382.40764 0 1005500 -382.40764 -382.40764 -0.0013054867 0.0037859008 0.018433892 -0.026136253 -382.40764 0 1005600 -382.40764 -382.40764 4.7672246e-05 1.8395137e-05 0.00014525763 -2.0636024e-05 -382.40764 0 1005700 -382.40764 -382.40764 1.3277509e-06 1.0058376e-06 8.7359748e-07 2.1038176e-06 -382.40764 0 1005800 -382.40764 -382.40764 -5.5102119e-09 -1.6072826e-08 2.439675e-09 -2.8974847e-09 -382.40764 0 1005842 -382.40764 -382.40764 -2.0786043e-08 -3.3912192e-08 2.8263074e-09 -3.1272246e-08 -382.40764 0 Loop time of 0.666156 on 1 procs for 724 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.971329347 -382.407636885 -382.407636885 Force two-norm initial, final = 11.6814 5.73198e-11 Force max component initial, final = 11.2448 4.21218e-11 Final line search alpha, max atom move = 1 4.21218e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60361 | 0.60361 | 0.60361 | 0.0 | 90.61 Neigh | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.06 Comm | 0.012841 | 0.012841 | 0.012841 | 0.0 | 1.93 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.12 Other | | 0.04838 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005842 -381.49783 -381.49783 3808.9714 2058.9209 367.18603 9000.8073 -381.49783 0 1005900 -381.89449 -381.89449 -355.22799 136.30996 -443.70691 -758.28702 -381.89449 0 1006000 -381.8997 -381.8997 0.041681669 0.086196629 3.7236902 -3.6848418 -381.8997 0 1006100 -381.89978 -381.89978 -1.4446345 2.5195669 -4.2940909 -2.5593795 -381.89978 0 1006200 -381.89978 -381.89978 0.021541988 -0.058417975 -0.23347346 0.3565174 -381.89978 0 1006300 -381.89978 -381.89978 0.0017269378 -0.002422881 0.007621304 -1.7609468e-05 -381.89978 0 1006381 -381.89978 -381.89978 -1.8993559e-06 -1.0788218e-05 1.4890872e-05 -9.8007223e-06 -381.89978 0 Loop time of 0.496082 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.497826219 -381.899782771 -381.899782771 Force two-norm initial, final = 11.573 7.86121e-08 Force max component initial, final = 11.1438 2.23301e-08 Final line search alpha, max atom move = 1 2.23301e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44717 | 0.44717 | 0.44717 | 0.0 | 90.14 Neigh | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.25 Comm | 0.0098898 | 0.0098898 | 0.0098898 | 0.0 | 1.99 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.12 Other | | 0.03708 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14956 ave 14956 max 14956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14956 Ave neighs/atom = 128.931 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006381 -381.47676 -381.47676 2155.7237 492.44696 331.5743 5643.1497 -381.47676 0 1006400 -381.57441 -381.57441 908.73941 519.51314 1052.5626 1154.1425 -381.57441 0 1006500 -381.65229 -381.65229 -5.2710356 53.812702 -85.605245 15.979436 -381.65229 0 1006600 -381.65569 -381.65569 -4.7507582 -24.542143 -39.708973 49.998841 -381.65569 0 1006700 -381.65587 -381.65587 0.89739952 2.288125 0.12157234 0.28250126 -381.65587 0 1006800 -381.65587 -381.65587 -0.11900462 -0.94956544 0.41612105 0.17643053 -381.65587 0 1006900 -381.65587 -381.65587 0.0040298794 0.02186274 -0.052622072 0.04284897 -381.65587 0 1007000 -381.65587 -381.65587 0.015558672 0.034644903 0.0017362924 0.01029482 -381.65587 0 1007100 -381.65587 -381.65587 -0.0076935387 0.0067036413 -0.016502963 -0.013281295 -381.65587 0 1007200 -381.65587 -381.65587 -0.0012919357 -0.0011988175 -0.003637496 0.00096050646 -381.65587 0 1007300 -381.65587 -381.65587 -0.0010238284 -0.0016242406 -0.0023184812 0.00087123644 -381.65587 0 1007400 -381.65587 -381.65587 -0.00023011556 -0.00050202879 -0.00031550695 0.00012718908 -381.65587 0 1007500 -381.65587 -381.65587 1.5487751e-09 -6.6970559e-09 -4.9211551e-09 1.6264536e-08 -381.65587 0 1007600 -381.65587 -381.65587 -1.1410364e-08 -1.6761271e-08 -9.8303714e-09 -7.6394488e-09 -381.65587 0 1007648 -381.65587 -381.65587 3.6646166e-10 8.2079377e-10 6.0027446e-10 -3.2168323e-10 -381.65587 0 Loop time of 1.15466 on 1 procs for 1267 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.47675769 -381.65587099 -381.65587099 Force two-norm initial, final = 7.18398 2.284e-12 Force max component initial, final = 7.06251 1.03572e-12 Final line search alpha, max atom move = 1 1.03572e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 88.18 Neigh | 0.023447 | 0.023447 | 0.023447 | 0.0 | 2.03 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 2.09 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.12 Other | | 0.08724 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 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: 14996 ave 14996 max 14996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14996 Ave neighs/atom = 129.276 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007648 -381.5072 -381.5072 1855.5867 1238.16 381.10422 3947.4959 -381.5072 0 1007700 -381.57188 -381.57188 33.309923 39.047906 45.846005 15.035859 -381.57188 0 1007800 -381.57773 -381.57773 -1.4020734 1.270823 -2.3806836 -3.0963595 -381.57773 0 1007900 -381.57778 -381.57778 -0.18025062 0.93606095 -1.1815263 -0.29528647 -381.57778 0 1008000 -381.57778 -381.57778 0.045495056 -0.29252012 -0.039971925 0.46897721 -381.57778 0 1008100 -381.57778 -381.57778 -0.0003370987 -0.00034316545 -0.00039169474 -0.00027643591 -381.57778 0 1008200 -381.57778 -381.57778 -7.6754322e-07 5.6947179e-06 -6.4368488e-06 -1.5604988e-06 -381.57778 0 1008224 -381.57778 -381.57778 -5.5853021e-08 -1.3143315e-07 -3.2124308e-07 2.8511716e-07 -381.57778 0 Loop time of 0.520203 on 1 procs for 576 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.507204642 -381.577778167 -381.577778167 Force two-norm initial, final = 5.30704 6.2239e-10 Force max component initial, final = 4.98092 4.07082e-10 Final line search alpha, max atom move = 1 4.07082e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46854 | 0.46854 | 0.46854 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010793 | 0.010793 | 0.010793 | 0.0 | 2.07 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.12 Other | | 0.04015 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2247 ave 2247 max 2247 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008224 -381.42815 -381.42815 2007.227 2398.131 726.64195 2896.908 -381.42815 0 1008300 -381.48405 -381.48405 -35.321834 0.87633389 -13.899265 -92.942569 -381.48405 0 1008400 -381.48718 -381.48718 -26.688059 12.842261 -38.795289 -54.111148 -381.48718 0 1008500 -381.48724 -381.48724 2.0260129 4.5363198 0.12321059 1.4185083 -381.48724 0 1008600 -381.48724 -381.48724 4.645571 11.26603 -0.09836186 2.769045 -381.48724 0 1008700 -381.48724 -381.48724 0.064810279 0.17363909 0.11100241 -0.090210664 -381.48724 0 1008800 -381.48724 -381.48724 0.0023150844 -0.073277771 0.025581377 0.054641647 -381.48724 0 1008900 -381.48724 -381.48724 -9.7938474e-06 6.4130062e-05 -0.00061787423 0.00052436262 -381.48724 0 1009000 -381.48724 -381.48724 7.923865e-09 9.6195311e-09 4.6492188e-09 9.5028451e-09 -381.48724 0 1009100 -381.48724 -381.48724 2.3521139e-09 9.8071183e-10 2.8101661e-09 3.2654638e-09 -381.48724 0 1009101 -381.48724 -381.48724 -8.855865e-10 -3.2105656e-09 -4.8590279e-10 1.0397089e-09 -381.48724 0 Loop time of 0.79966 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.428153193 -381.487243051 -381.487243051 Force two-norm initial, final = 4.89456 4.70121e-12 Force max component initial, final = 3.67123 4.08065e-12 Final line search alpha, max atom move = 1 4.08065e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71697 | 0.71697 | 0.71697 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01635 | 0.01635 | 0.01635 | 0.0 | 2.04 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.12 Other | | 0.06517 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009101 -381.18119 -381.18119 2391.9857 3208.1284 1454.7819 2513.0468 -381.18119 0 1009200 -381.25625 -381.25625 30.08916 14.111787 76.735577 -0.57988262 -381.25625 0 1009300 -381.25669 -381.25669 -0.77562424 -3.8518177 4.6276295 -3.1026845 -381.25669 0 1009400 -381.2567 -381.2567 -0.0062408939 0.010390294 -0.0068807059 -0.02223227 -381.2567 0 1009500 -381.2567 -381.2567 8.8510431e-07 1.0314126e-06 1.3076096e-06 3.1629083e-07 -381.2567 0 1009596 -381.2567 -381.2567 -7.8815453e-09 -8.1171447e-09 -8.4842634e-09 -7.0432278e-09 -381.2567 0 Loop time of 0.453409 on 1 procs for 495 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.181185811 -381.256696118 -381.256696118 Force two-norm initial, final = 5.55613 2.08403e-11 Force max component initial, final = 4.08413 1.08457e-11 Final line search alpha, max atom move = 1 1.08457e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39675 | 0.39675 | 0.39675 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089111 | 0.0089111 | 0.0089111 | 0.0 | 1.97 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04715 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009596 -380.69238 -380.69238 1890.3459 2474.6713 1390.0639 1806.3027 -380.69238 0 1009600 -380.74689 -380.74689 -644.04723 277.60919 -4104.4951 1894.7442 -380.74689 0 1009700 -380.81551 -380.81551 11.971384 3.0966022 10.895131 21.922418 -380.81551 0 1009800 -380.81577 -380.81577 5.7579631 14.39281 5.9062083 -3.0251293 -380.81577 0 1009900 -380.81577 -380.81577 0.067341519 -0.025510991 -0.072779263 0.30031481 -380.81577 0 1010000 -380.81577 -380.81577 0.051111859 0.13542099 -0.12036093 0.13827552 -380.81577 0 1010100 -380.81577 -380.81577 -0.0029363435 0.008835774 -0.0012533754 -0.016391429 -380.81577 0 1010200 -380.81577 -380.81577 -2.2233758e-05 -0.00045974442 -0.00034506861 0.00073811176 -380.81577 0 1010300 -380.81577 -380.81577 1.0243009e-07 9.3715098e-06 -6.693318e-05 5.786896e-05 -380.81577 0 1010336 -380.81577 -380.81577 -6.8855109e-06 -6.8066219e-06 -6.8819775e-06 -6.9679333e-06 -380.81577 0 Loop time of 0.705494 on 1 procs for 740 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.692383073 -380.815768791 -380.815768791 Force two-norm initial, final = 4.45356 1.54494e-08 Force max component initial, final = 3.16466 8.92464e-09 Final line search alpha, max atom move = 1 8.92464e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63419 | 0.63419 | 0.63419 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013253 | 0.013253 | 0.013253 | 0.0 | 1.88 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.11 Other | | 0.05709 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010336 -380.1102 -380.1102 2306.8315 2893.6709 1632.3657 2394.4579 -380.1102 0 1010400 -380.29863 -380.29863 -53.504157 -75.075702 -36.587386 -48.849383 -380.29863 0 1010500 -380.30286 -380.30286 -12.933679 -2.7727119 -13.423975 -22.604351 -380.30286 0 1010600 -380.30288 -380.30288 -0.1333218 0.036381822 -0.20758548 -0.22876175 -380.30288 0 1010700 -380.30288 -380.30288 -0.02339571 -0.0098517353 0.094388886 -0.15472428 -380.30288 0 1010800 -380.30288 -380.30288 -0.00069148574 -0.0027309691 -0.00029252349 0.00094903536 -380.30288 0 1010900 -380.30288 -380.30288 3.592452e-06 -1.729908e-05 -1.3744646e-05 4.1821082e-05 -380.30288 0 1011000 -380.30288 -380.30288 3.1346155e-07 2.2561492e-07 3.7806385e-07 3.3670589e-07 -380.30288 0 1011100 -380.30288 -380.30288 1.7224874e-09 3.6725753e-10 7.4460432e-09 -2.6458385e-09 -380.30288 0 1011200 -380.30288 -380.30288 -1.2537885e-10 1.1511076e-09 5.532648e-10 -2.080509e-09 -380.30288 0 1011205 -380.30288 -380.30288 2.0817162e-09 4.2434798e-09 2.6932201e-09 -6.915514e-10 -380.30288 0 Loop time of 0.798389 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.110199108 -380.302882222 -380.302882222 Force two-norm initial, final = 5.52864 6.73544e-12 Force max component initial, final = 3.71476 5.46555e-12 Final line search alpha, max atom move = 1 5.46555e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71943 | 0.71943 | 0.71943 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 2.06 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.12 Other | | 0.0614 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011205 -379.62315 -379.62315 1870.5354 1858.1784 1289.227 2464.2009 -379.62315 0 1011300 -379.8038 -379.8038 -45.418775 -291.53607 42.283891 112.99586 -379.8038 0 1011400 -379.80623 -379.80623 41.833288 11.613714 -2.3265934 116.21274 -379.80623 0 1011500 -379.80657 -379.80657 2.3662646 2.0427389 0.80300985 4.253045 -379.80657 0 1011600 -379.80658 -379.80658 -3.3526104 -0.043373009 2.6416289 -12.656087 -379.80658 0 1011700 -379.80659 -379.80659 0.66191362 -0.85594724 1.9506675 0.89102056 -379.80659 0 1011800 -379.80659 -379.80659 0.086358673 0.36105296 0.1160118 -0.21798874 -379.80659 0 1011900 -379.80659 -379.80659 -0.66704998 -0.78077367 -1.126634 -0.093742298 -379.80659 0 1012000 -379.80659 -379.80659 0.011184254 -0.0051427468 0.040945995 -0.0022504854 -379.80659 0 1012095 -379.80659 -379.80659 -0.0025134925 -0.0039886623 -0.0008668886 -0.0026849267 -379.80659 0 Loop time of 0.796556 on 1 procs for 890 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.623147524 -379.806586368 -379.806586368 Force two-norm initial, final = 4.71577 7.13075e-06 Force max component initial, final = 3.1775 5.15e-06 Final line search alpha, max atom move = 1 5.15e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7173 | 0.7173 | 0.7173 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 2.05 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.12 Other | | 0.06173 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2239 ave 2239 max 2239 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: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012095 -379.29278 -379.29278 1476.02 1073.8738 1195.9116 2158.2746 -379.29278 0 1012100 -379.43889 -379.43889 -550.11274 -1061.2243 -420.31425 -168.79971 -379.43889 0 1012200 -379.50644 -379.50644 -64.699649 -20.467 -52.949552 -120.68239 -379.50644 0 1012300 -379.51018 -379.51018 2.6563722 10.497117 2.2002125 -4.7282133 -379.51018 0 1012400 -379.51031 -379.51031 -1.7730051 -0.95180267 -1.8657323 -2.5014805 -379.51031 0 1012500 -379.51031 -379.51031 -0.0020173331 0.36259337 -0.11645144 -0.25219392 -379.51031 0 1012600 -379.51031 -379.51031 0.012330793 0.027701386 0.062326514 -0.053035522 -379.51031 0 1012700 -379.51031 -379.51031 0.00093970127 0.00085950643 0.0012275367 0.00073206067 -379.51031 0 1012800 -379.51031 -379.51031 2.6862037e-07 -8.4914941e-07 -2.0131003e-05 2.1786013e-05 -379.51031 0 1012856 -379.51031 -379.51031 -1.6980762e-07 -9.2680845e-08 -2.5080492e-07 -1.6593708e-07 -379.51031 0 Loop time of 0.695961 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.292781505 -379.510313149 -379.510313149 Force two-norm initial, final = 4.0185 4.40979e-10 Force max component initial, final = 2.78992 3.24246e-10 Final line search alpha, max atom move = 1 3.24246e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6275 | 0.6275 | 0.6275 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013981 | 0.013981 | 0.013981 | 0.0 | 2.01 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.13 Other | | 0.05342 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012856 -379.25395 -379.25395 412.74755 -110.08097 697.97661 650.347 -379.25395 0 1012900 -379.43318 -379.43318 25.409537 57.293265 32.704161 -13.768813 -379.43318 0 1013000 -379.45905 -379.45905 -13.226665 21.645469 -154.43019 93.104728 -379.45905 0 1013100 -379.45917 -379.45917 0.9344321 1.2845126 1.0657563 0.45302741 -379.45917 0 1013200 -379.45917 -379.45917 0.22520572 -0.21403755 0.35575342 0.5339013 -379.45917 0 1013300 -379.45917 -379.45917 0.00024631562 -0.0010405552 0.0015782607 0.00020124129 -379.45917 0 1013400 -379.45917 -379.45917 8.8640378e-07 -2.0850352e-07 -1.3953933e-06 4.2631082e-06 -379.45917 0 1013500 -379.45917 -379.45917 6.4452407e-08 8.9346321e-08 4.5392878e-08 5.8618023e-08 -379.45917 0 1013564 -379.45917 -379.45917 -1.7681208e-10 -1.8634972e-10 1.5460013e-09 -1.8900878e-09 -379.45917 0 Loop time of 0.637121 on 1 procs for 708 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.253946805 -379.459172147 -379.459172147 Force two-norm initial, final = 2.26294 6.09054e-12 Force max component initial, final = 0.902117 2.44237e-12 Final line search alpha, max atom move = 1 2.44237e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57486 | 0.57486 | 0.57486 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012525 | 0.012525 | 0.012525 | 0.0 | 1.97 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.12 Other | | 0.04879 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013564 -379.46571 -379.46571 -402.15383 -767.66174 91.031657 -529.83141 -379.46571 0 1013600 -379.61356 -379.61356 49.538847 35.185664 62.941118 50.489759 -379.61356 0 1013700 -379.61909 -379.61909 20.080086 49.217153 15.232044 -4.208941 -379.61909 0 1013800 -379.61977 -379.61977 1.3041967 0.88394772 2.2108064 0.81783603 -379.61977 0 1013900 -379.61977 -379.61977 -0.019832806 -0.11438635 0.00033181109 0.054556122 -379.61977 0 1014000 -379.61977 -379.61977 -0.010773981 -0.046558526 -0.0092421994 0.023478784 -379.61977 0 1014100 -379.61977 -379.61977 -0.00011502581 3.2665674e-05 -9.8744143e-05 -0.00027899896 -379.61977 0 1014200 -379.61977 -379.61977 -1.9641882e-05 -2.5557108e-05 -1.3626275e-05 -1.9742262e-05 -379.61977 0 1014300 -379.61977 -379.61977 -1.353203e-07 -2.0259557e-07 -7.2534274e-08 -1.3083104e-07 -379.61977 0 1014320 -379.61977 -379.61977 -3.3441578e-08 -3.3688023e-08 -3.5019683e-08 -3.1617027e-08 -379.61977 0 Loop time of 0.689035 on 1 procs for 756 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.465712842 -379.6197724 -379.6197724 Force two-norm initial, final = 2.11159 3.75208e-10 Force max component initial, final = 0.990398 9.68494e-11 Final line search alpha, max atom move = 1 9.68494e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62203 | 0.62203 | 0.62203 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 2.01 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.12 Other | | 0.05218 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014320 -379.75723 -379.75723 -1163.1966 -1789.6399 -99.044649 -1600.9053 -379.75723 0 1014400 -379.9217 -379.9217 -7.4116864 12.407271 -15.964463 -18.677868 -379.9217 0 1014500 -379.92185 -379.92185 -17.171085 -5.210545 -17.864977 -28.437734 -379.92185 0 1014600 -379.92185 -379.92185 0.060975217 -0.024049357 0.17363802 0.033336991 -379.92185 0 1014700 -379.92185 -379.92185 0.00055178892 0.0010284607 0.0061116561 -0.00548475 -379.92185 0 1014800 -379.92185 -379.92185 8.0313168e-07 7.851203e-06 3.0896261e-06 -8.5314341e-06 -379.92185 0 1014900 -379.92185 -379.92185 -1.7643486e-07 1.0541976e-08 -2.92264e-07 -2.4758255e-07 -379.92185 0 1015000 -379.92185 -379.92185 -5.9309733e-09 -1.1591337e-08 -1.4302403e-08 8.1008198e-09 -379.92185 0 1015010 -379.92185 -379.92185 -1.7903806e-09 2.0602226e-09 -8.6245163e-09 1.1931521e-09 -379.92185 0 Loop time of 0.608296 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.757231923 -379.921848871 -379.921848871 Force two-norm initial, final = 3.47564 1.20342e-11 Force max component initial, final = 2.30489 1.10692e-11 Final line search alpha, max atom move = 1 1.10692e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54866 | 0.54866 | 0.54866 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012611 | 0.012611 | 0.012611 | 0.0 | 2.07 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.13 Other | | 0.0461 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015010 -380.22755 -380.22755 -1779.7154 -2553.4715 -394.00234 -2391.6725 -380.22755 0 1015100 -380.42529 -380.42529 -6.9414475 -33.058097 0.50148635 11.732268 -380.42529 0 1015200 -380.42843 -380.42843 -11.343486 -9.3471345 -10.326326 -14.356998 -380.42843 0 1015300 -380.42847 -380.42847 0.13762179 -0.13602307 0.23616191 0.31272655 -380.42847 0 1015400 -380.42847 -380.42847 0.10227944 0.10520118 0.093691565 0.10794559 -380.42847 0 1015500 -380.42847 -380.42847 2.6269569e-06 2.3178947e-05 -2.3982794e-05 8.6847174e-06 -380.42847 0 1015600 -380.42847 -380.42847 -8.1904043e-09 1.0297588e-08 -1.9238007e-08 -1.5630794e-08 -380.42847 0 1015640 -380.42847 -380.42847 2.1114069e-09 3.6273823e-09 1.9669275e-09 7.3991099e-10 -380.42847 0 Loop time of 0.551352 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.227547395 -380.428467889 -380.428467889 Force two-norm initial, final = 4.7368 7.30102e-12 Force max component initial, final = 3.27673 4.63251e-12 Final line search alpha, max atom move = 1 4.63251e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49756 | 0.49756 | 0.49756 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011072 | 0.011072 | 0.011072 | 0.0 | 2.01 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.12 Other | | 0.04195 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015640 -380.85878 -380.85878 -1931.7086 -2364.0745 -605.20203 -2825.8491 -380.85878 0 1015700 -381.07371 -381.07371 -594.07597 -1135.7703 -18.652692 -627.8049 -381.07371 0 1015800 -381.08113 -381.08113 0.056482121 -16.708512 -20.613489 37.491448 -381.08113 0 1015900 -381.08143 -381.08143 1.206584 -0.94879254 0.53239875 4.0361458 -381.08143 0 1016000 -381.08144 -381.08144 -0.39483981 -0.61331473 -0.34149811 -0.22970659 -381.08144 0 1016100 -381.08144 -381.08144 0.099280344 0.10863268 0.067731576 0.12147678 -381.08144 0 1016200 -381.08144 -381.08144 -7.689356e-05 -0.00051419237 5.7423356e-05 0.00022608833 -381.08144 0 1016300 -381.08144 -381.08144 5.7165631e-06 1.0213687e-06 1.1227607e-05 4.9007132e-06 -381.08144 0 1016400 -381.08144 -381.08144 1.2265059e-07 -5.9412923e-08 2.9817759e-07 1.2918709e-07 -381.08144 0 1016482 -381.08144 -381.08144 2.8295876e-09 8.6514452e-10 -9.1602314e-10 8.5396413e-09 -381.08144 0 Loop time of 0.778107 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.858783491 -381.08144179 -381.08144179 Force two-norm initial, final = 4.93107 1.14884e-11 Force max component initial, final = 3.60581 1.08941e-11 Final line search alpha, max atom move = 1 1.08941e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70118 | 0.70118 | 0.70118 | 0.0 | 90.11 Neigh | 0.0026543 | 0.0026543 | 0.0026543 | 0.0 | 0.34 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 1.96 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.12 Other | | 0.05791 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14960 ave 14960 max 14960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14960 Ave neighs/atom = 128.966 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016482 -381.53992 -381.53992 -1998.703 -2305.6745 -848.44483 -2841.9897 -381.53992 0 1016500 -381.71999 -381.71999 -121.21305 -169.69878 -536.60205 342.66167 -381.71999 0 1016600 -381.80823 -381.80823 -10.941399 4.6006966 73.308781 -110.73368 -381.80823 0 1016700 -381.80932 -381.80932 -10.322024 -25.762441 -4.2713899 -0.93224261 -381.80932 0 1016800 -381.80933 -381.80933 -0.066959061 -0.18969802 0.22789092 -0.23907008 -381.80933 0 1016900 -381.80933 -381.80933 -3.9622462e-05 -0.0023737659 0.0013785685 0.00087633003 -381.80933 0 1016998 -381.80933 -381.80933 2.7116549e-07 6.4563375e-08 1.152275e-07 6.3370561e-07 -381.80933 0 Loop time of 0.491529 on 1 procs for 516 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.539924683 -381.809328695 -381.809328695 Force two-norm initial, final = 4.86375 8.77755e-10 Force max component initial, final = 3.60385 8.03411e-10 Final line search alpha, max atom move = 1 8.03411e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42694 | 0.42694 | 0.42694 | 0.0 | 86.86 Neigh | 0.017229 | 0.017229 | 0.017229 | 0.0 | 3.51 Comm | 0.010638 | 0.010638 | 0.010638 | 0.0 | 2.16 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.13 Other | | 0.03599 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 15024 ave 15024 max 15024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15024 Ave neighs/atom = 129.517 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016998 -382.20314 -382.20314 -1776.6947 -1887.8581 -731.11255 -2711.1135 -382.20314 0 1017000 -382.20758 -382.20758 -135.31064 -98.363296 -445.20165 137.63303 -382.20758 0 1017100 -384.67494 -384.67494 1314.6424 2051.0643 176.45776 1716.4051 -384.67494 0 1017200 -384.95527 -384.95527 -55.085301 8.1437782 -124.28785 -49.111837 -384.95527 0 1017300 -384.95577 -384.95577 -0.19720531 0.15389687 -0.56375776 -0.18175504 -384.95577 0 1017400 -384.95577 -384.95577 4.7068732e-05 -0.00019067899 0.00069598672 -0.00036410153 -384.95577 0 1017500 -384.95577 -384.95577 6.2553766e-06 6.5409892e-06 5.5223558e-06 6.7027849e-06 -384.95577 0 1017600 -384.95577 -384.95577 8.9948508e-09 1.7640592e-08 1.3584641e-08 -4.2406806e-09 -384.95577 0 1017602 -384.95577 -384.95577 -3.9864815e-09 -5.02421e-09 -3.7696764e-09 -3.1655581e-09 -384.95577 0 Loop time of 0.57307 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.203142998 -384.955768108 -384.955768108 Force two-norm initial, final = 4.32297 9.65184e-12 Force max component initial, final = 3.41499 6.16985e-12 Final line search alpha, max atom move = 1 6.16985e-12 Iterations, force evaluations = 604 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49998 | 0.49998 | 0.49998 | 0.0 | 87.25 Neigh | 0.019091 | 0.019091 | 0.019091 | 0.0 | 3.33 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 2.08 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.12 Other | | 0.04129 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017602 -385.36881 -385.36881 -2014.3236 -3014.3491 -871.60423 -2157.0174 -385.36881 0 1017700 -385.47704 -385.47704 0.27720266 1.2104773 1.5333789 -1.9122482 -385.47704 0 1017800 -385.47707 -385.47707 0.58330205 0.41829801 0.67454799 0.65706015 -385.47707 0 1017900 -385.47707 -385.47707 0.011307056 0.016219415 0.0075496052 0.010152147 -385.47707 0 1018000 -385.47707 -385.47707 -4.134164e-05 -3.068996e-05 -7.3576239e-05 -1.975872e-05 -385.47707 0 1018075 -385.47707 -385.47707 2.4798941e-08 6.1739717e-08 3.3559469e-08 -2.0902363e-08 -385.47707 0 Loop time of 0.432624 on 1 procs for 473 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.368811139 -385.477068209 -385.477068209 Force two-norm initial, final = 4.76316 9.00791e-11 Force max component initial, final = 3.70419 7.57029e-11 Final line search alpha, max atom move = 1 7.57029e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38759 | 0.38759 | 0.38759 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082977 | 0.0082977 | 0.0082977 | 0.0 | 1.92 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.12 Other | | 0.03614 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018075 -385.73024 -385.73024 -2027.6473 -2703.0821 -916.91118 -2462.9487 -385.73024 0 1018100 -385.8067 -385.8067 31.556697 -232.07748 -58.759104 385.50667 -385.8067 0 1018200 -385.8119 -385.8119 5.0016446 4.7032287 6.48881 3.8128952 -385.8119 0 1018300 -385.8119 -385.8119 0.017041923 0.056141739 -0.030306799 0.025290831 -385.8119 0 1018400 -385.8119 -385.8119 0.00016281534 0.00029657199 9.8555983e-05 9.3318038e-05 -385.8119 0 1018445 -385.8119 -385.8119 -1.3898632e-06 3.5931975e-05 -1.2387383e-05 -2.7714181e-05 -385.8119 0 Loop time of 0.343641 on 1 procs for 370 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.730243258 -385.811899236 -385.811899236 Force two-norm initial, final = 4.69155 5.8087e-08 Force max component initial, final = 3.30885 4.39051e-08 Final line search alpha, max atom move = 1 4.39051e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31075 | 0.31075 | 0.31075 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067933 | 0.0067933 | 0.0067933 | 0.0 | 1.98 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.12 Other | | 0.02561 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15276 Ave neighs/atom = 131.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018445 -385.99608 -385.99608 -1702.2786 -2255.5952 -696.45163 -2154.7888 -385.99608 0 1018500 -386.08336 -386.08336 -78.728039 -128.93311 -236.47227 129.22127 -386.08336 0 1018600 -386.08394 -386.08394 -17.106301 -30.339762 7.1721531 -28.151293 -386.08394 0 1018700 -386.08395 -386.08395 0.22095289 0.33337215 0.52552999 -0.19604348 -386.08395 0 1018800 -386.08395 -386.08395 0.05247812 0.059139685 0.062460145 0.03583453 -386.08395 0 1018900 -386.08395 -386.08395 -1.5943895e-05 5.5546817e-05 1.2426128e-05 -0.00011580463 -386.08395 0 1019000 -386.08395 -386.08395 -2.5623479e-09 -4.2395571e-08 1.8468389e-08 1.6240139e-08 -386.08395 0 1019075 -386.08395 -386.08395 -3.1829571e-10 6.9443847e-11 -1.914618e-09 8.9028701e-10 -386.08395 0 Loop time of 0.599496 on 1 procs for 630 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.99608126 -386.083954713 -386.083954713 Force two-norm initial, final = 4.00579 4.21337e-12 Force max component initial, final = 2.75198 2.32631e-12 Final line search alpha, max atom move = 1 2.32631e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54349 | 0.54349 | 0.54349 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 1.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.12 Other | | 0.044 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019075 -386.29667 -386.29667 -1536.4132 -1357.9802 -914.08163 -2337.1777 -386.29667 0 1019100 -386.42555 -386.42555 -77.846386 -184.74832 169.77141 -218.56225 -386.42555 0 1019200 -386.45333 -386.45333 -32.515506 8.7063424 -69.733121 -36.51974 -386.45333 0 1019300 -386.45347 -386.45347 -7.7478063 -7.2622345 -6.3749673 -9.606217 -386.45347 0 1019400 -386.45347 -386.45347 -0.0026249119 -0.005686379 -0.00030479242 -0.0018835644 -386.45347 0 1019500 -386.45347 -386.45347 2.1758123e-06 3.0584741e-06 1.7585014e-06 1.7104613e-06 -386.45347 0 1019600 -386.45347 -386.45347 1.1190039e-09 1.9575751e-10 1.210564e-09 1.9506903e-09 -386.45347 0 1019620 -386.45347 -386.45347 4.9751974e-10 1.8710562e-09 1.2135417e-09 -1.5920387e-09 -386.45347 0 Loop time of 0.495644 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.296668665 -386.453466109 -386.453466109 Force two-norm initial, final = 3.60988 3.94954e-12 Force max component initial, final = 2.84256 2.26202e-12 Final line search alpha, max atom move = 1 2.26202e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44589 | 0.44589 | 0.44589 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096252 | 0.0096252 | 0.0096252 | 0.0 | 1.94 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.12 Other | | 0.03944 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15356 ave 15356 max 15356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15356 Ave neighs/atom = 132.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019620 -386.80522 -386.80522 -2367.5574 -2047.2125 -1398.2393 -3657.2203 -386.80522 0 1019700 -387.09901 -387.09901 -451.82362 -300.55005 -19.004151 -1035.9167 -387.09901 0 1019800 -387.10844 -387.10844 -6.6428007 1.9769852 -10.25181 -11.653577 -387.10844 0 1019900 -387.10844 -387.10844 -1.8758572 -1.8540998 0.32229268 -4.0957644 -387.10844 0 1020000 -387.10844 -387.10844 0.0057374546 0.020131616 -0.015864322 0.01294507 -387.10844 0 1020100 -387.10844 -387.10844 -0.00048538616 -0.0020793968 3.9432725e-05 0.00058380555 -387.10844 0 1020200 -387.10844 -387.10844 2.6081698e-08 1.174644e-07 1.3115234e-06 -1.3507427e-06 -387.10844 0 1020300 -387.10844 -387.10844 -4.2430439e-08 -2.2367781e-08 -4.6771632e-08 -5.8151904e-08 -387.10844 0 1020317 -387.10844 -387.10844 1.0327619e-10 1.1944767e-08 -6.4153459e-09 -5.2195922e-09 -387.10844 0 Loop time of 0.66725 on 1 procs for 697 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.805221351 -387.108444873 -387.108444873 Force two-norm initial, final = 5.48896 2.95011e-11 Force max component initial, final = 4.42315 1.43259e-11 Final line search alpha, max atom move = 1 1.43259e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59602 | 0.59602 | 0.59602 | 0.0 | 89.32 Neigh | 0.009047 | 0.009047 | 0.009047 | 0.0 | 1.36 Comm | 0.012892 | 0.012892 | 0.012892 | 0.0 | 1.93 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.14 Other | | 0.04824 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020317 -387.60169 -387.60169 -1172.2896 607.17616 -1066.2056 -3057.8394 -387.60169 0 1020400 -388.13605 -388.13605 316.23324 141.57666 405.58051 401.54256 -388.13605 0 1020500 -388.14306 -388.14306 -26.826699 -19.334782 -46.170474 -14.974841 -388.14306 0 1020600 -388.14312 -388.14312 -0.54224101 -0.40644454 -0.78397499 -0.4363035 -388.14312 0 1020700 -388.14312 -388.14312 0.00087406892 0.001420974 -0.00076105929 0.001962292 -388.14312 0 1020800 -388.14312 -388.14312 -6.4420447e-06 0.00010228672 -4.0278236e-05 -8.1334622e-05 -388.14312 0 1020900 -388.14312 -388.14312 2.2995554e-08 4.5353778e-07 8.4059398e-07 -1.2251451e-06 -388.14312 0 1021000 -388.14312 -388.14312 -2.8841498e-09 -2.0901973e-09 -3.0368065e-09 -3.5254455e-09 -388.14312 0 1021029 -388.14312 -388.14312 1.4990723e-09 1.6015466e-09 2.8494251e-09 4.6245133e-11 -388.14312 0 Loop time of 0.674813 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.601686706 -388.143122622 -388.143122622 Force two-norm initial, final = 4.1845 4.55578e-12 Force max component initial, final = 3.66878 3.39384e-12 Final line search alpha, max atom move = 1 3.39384e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60373 | 0.60373 | 0.60373 | 0.0 | 89.47 Neigh | 0.0099118 | 0.0099118 | 0.0099118 | 0.0 | 1.47 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 1.94 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.12 Other | | 0.04717 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15728 ave 15728 max 15728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15728 Ave neighs/atom = 135.586 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021029 -388.4328 -388.4328 -664.70446 -88.539017 -801.50068 -1104.0737 -388.4328 0 1021100 -388.60468 -388.60468 -73.417754 -87.535396 -26.528704 -106.18916 -388.60468 0 1021200 -388.6047 -388.6047 -0.072030809 -0.089889318 -0.12475054 -0.0014525662 -388.6047 0 1021300 -388.6047 -388.6047 -0.04834609 -0.072195714 -0.054594247 -0.01824831 -388.6047 0 1021400 -388.6047 -388.6047 1.2746062e-06 1.7629019e-06 7.1220045e-07 1.3487163e-06 -388.6047 0 1021415 -388.6047 -388.6047 -2.2327682e-07 -2.5548838e-07 -1.9392367e-07 -2.2041842e-07 -388.6047 0 Loop time of 0.35655 on 1 procs for 386 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.432803373 -388.604702463 -388.604702463 Force two-norm initial, final = 2.09467 6.71437e-10 Force max component initial, final = 1.31469 3.03697e-10 Final line search alpha, max atom move = 1 3.03697e-10 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32354 | 0.32354 | 0.32354 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066466 | 0.0066466 | 0.0066466 | 0.0 | 1.86 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.12 Other | | 0.02586 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021415 -387.48712 -387.48712 2104.4464 1864.6308 2226.1452 2222.5633 -387.48712 0 1021500 -387.68721 -387.68721 -69.85739 -107.8966 -51.376277 -50.299288 -387.68721 0 1021600 -387.68729 -387.68729 -0.96746848 -1.8682307 -0.32750097 -0.70667376 -387.68729 0 1021700 -387.68729 -387.68729 -0.30716078 -0.04043924 -0.42049601 -0.4605471 -387.68729 0 1021800 -387.68729 -387.68729 -0.00014604997 -0.00074923556 -0.0020103953 0.002321481 -387.68729 0 1021817 -387.68729 -387.68729 0.0001175438 0.00078367011 -0.00048579562 5.4756907e-05 -387.68729 0 Loop time of 0.372084 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.487118636 -387.687292077 -387.687292077 Force two-norm initial, final = 4.5741 1.11466e-06 Force max component initial, final = 2.64767 9.35125e-07 Final line search alpha, max atom move = 1 9.35125e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33812 | 0.33812 | 0.33812 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068064 | 0.0068064 | 0.0068064 | 0.0 | 1.83 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.11 Other | | 0.02669 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021817 -385.4493 -385.4493 6167.8705 6739.0965 4861.4542 6903.0609 -385.4493 0 1021900 -386.02053 -386.02053 20.101075 -41.339068 18.096527 83.545767 -386.02053 0 1022000 -386.02075 -386.02075 1.2303083 0.83909473 1.5021262 1.349704 -386.02075 0 1022100 -386.02075 -386.02075 0.087428993 0.23663464 -0.087148864 0.1128012 -386.02075 0 1022200 -386.02075 -386.02075 -0.00060745582 0.011289266 -0.018203391 0.0050917581 -386.02075 0 1022291 -386.02075 -386.02075 4.9140593e-07 -3.2981282e-07 9.4747712e-06 -7.6707405e-06 -386.02075 0 Loop time of 0.424665 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.449302155 -386.020748362 -386.020748362 Force two-norm initial, final = 13.1008 1.46252e-08 Force max component initial, final = 8.22854 1.13816e-08 Final line search alpha, max atom move = 1 1.13816e-08 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38176 | 0.38176 | 0.38176 | 0.0 | 89.90 Neigh | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.49 Comm | 0.008081 | 0.008081 | 0.008081 | 0.0 | 1.90 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.11 Other | | 0.03224 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022291 -383.61757 -383.61757 7380.76 6207.9483 5670.9124 10263.419 -383.61757 0 1022300 -384.23989 -384.23989 -4091.0296 -1102.0806 -2626.4396 -8544.5686 -384.23989 0 1022400 -384.54791 -384.54791 138.33589 114.77762 99.092407 201.13765 -384.54791 0 1022500 -384.54878 -384.54878 -24.244346 -9.6667287 -25.635972 -37.430338 -384.54878 0 1022600 -384.54878 -384.54878 -0.097991141 -0.18498188 -0.12263776 0.013646217 -384.54878 0 1022700 -384.54878 -384.54878 -3.6116824e-05 -4.9821693e-05 9.9909706e-06 -6.8519751e-05 -384.54878 0 1022800 -384.54878 -384.54878 1.1781973e-07 4.5147151e-08 2.0926968e-07 9.9042365e-08 -384.54878 0 1022900 -384.54878 -384.54878 -2.3203344e-09 1.4517505e-09 -6.7622792e-09 -1.6504746e-09 -384.54878 0 1022932 -384.54878 -384.54878 6.2399583e-09 9.6846576e-09 3.3075405e-09 5.7276768e-09 -384.54878 0 Loop time of 0.575329 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.617567285 -384.548784457 -384.548784457 Force two-norm initial, final = 16.1964 1.62026e-11 Force max component initial, final = 12.3231 1.17939e-11 Final line search alpha, max atom move = 1 1.17939e-11 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52394 | 0.52394 | 0.52394 | 0.0 | 91.07 Neigh | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.08 Comm | 0.010634 | 0.010634 | 0.010634 | 0.0 | 1.85 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.11 Other | | 0.03951 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022932 -382.9864 -382.9864 5278.7739 3249.2373 3657.4246 8929.6599 -382.9864 0 1023000 -383.52915 -383.52915 -219.60491 -507.72037 -146.67846 -4.4158835 -383.52915 0 1023100 -383.66779 -383.66779 -83.643454 -64.537383 -195.29396 8.9009796 -383.66779 0 1023200 -383.67796 -383.67796 -22.960567 -9.8828053 -21.541027 -37.457867 -383.67796 0 1023300 -383.67823 -383.67823 -1.4888249 0.0030723562 -2.4214788 -2.0480684 -383.67823 0 1023400 -383.67823 -383.67823 0.0037825411 -0.0085276005 -0.004600904 0.024476128 -383.67823 0 1023500 -383.67823 -383.67823 -9.5837002e-06 -0.00020303549 0.00043819537 -0.00026391098 -383.67823 0 1023600 -383.67823 -383.67823 -4.3488229e-05 0.00012646679 -0.00016953258 -8.739889e-05 -383.67823 0 1023679 -383.67823 -383.67823 -5.3077311e-08 7.1472991e-07 -8.7573503e-07 1.7731857e-09 -383.67823 0 Loop time of 0.670643 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.986404077 -383.67823017 -383.67823017 Force two-norm initial, final = 12.5923 1.40597e-09 Force max component initial, final = 10.8481 1.08115e-09 Final line search alpha, max atom move = 1 1.08115e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59134 | 0.59134 | 0.59134 | 0.0 | 88.18 Neigh | 0.018034 | 0.018034 | 0.018034 | 0.0 | 2.69 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 2.03 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.11 Other | | 0.0468 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023679 -382.94795 -382.94795 3785.3493 2649.8103 1897.1186 6809.119 -382.94795 0 1023700 -383.13216 -383.13216 -49.883898 75.635103 -49.300894 -175.9859 -383.13216 0 1023800 -383.20175 -383.20175 -11.390057 -22.962495 13.28711 -24.494787 -383.20175 0 1023900 -383.2028 -383.2028 -0.63867214 -0.27317709 0.51217079 -2.1550101 -383.2028 0 1024000 -383.20281 -383.20281 -0.047568925 -0.002336616 -0.085473293 -0.054896865 -383.20281 0 1024100 -383.20281 -383.20281 0.010249419 0.022281378 -0.0021540732 0.010620953 -383.20281 0 1024200 -383.20281 -383.20281 6.4380606e-07 8.6107959e-07 3.5223438e-07 7.1810421e-07 -383.20281 0 1024300 -383.20281 -383.20281 2.5001936e-09 7.2676616e-09 -1.6090209e-09 1.8419403e-09 -383.20281 0 1024358 -383.20281 -383.20281 -2.0483613e-09 -2.0620343e-09 -4.9755859e-09 8.9253631e-10 -383.20281 0 Loop time of 0.619029 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.94794888 -383.202807564 -383.202807564 Force two-norm initial, final = 9.46149 7.46291e-12 Force max component initial, final = 8.39616 6.18471e-12 Final line search alpha, max atom move = 1 6.18471e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5442 | 0.5442 | 0.5442 | 0.0 | 87.91 Neigh | 0.016375 | 0.016375 | 0.016375 | 0.0 | 2.65 Comm | 0.012768 | 0.012768 | 0.012768 | 0.0 | 2.06 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.12 Other | | 0.04482 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15036 ave 15036 max 15036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15036 Ave neighs/atom = 129.621 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024358 -382.68276 -382.68276 1288.4684 -78.495944 192.57603 3751.325 -382.68276 0 1024400 -382.7366 -382.7366 -249.35965 -20.601284 -334.79269 -392.68496 -382.7366 0 1024500 -382.73914 -382.73914 -0.1758213 0.08777371 -1.6657377 1.0505001 -382.73914 0 1024600 -382.73915 -382.73915 0.061850768 0.55248135 -0.0049068073 -0.36202224 -382.73915 0 1024700 -382.73915 -382.73915 -0.027651093 -0.047074917 0.0092495456 -0.045127907 -382.73915 0 1024800 -382.73915 -382.73915 -6.4861314e-05 -6.7700369e-05 -6.7549949e-05 -5.9333624e-05 -382.73915 0 1024900 -382.73915 -382.73915 3.010657e-08 -1.1474867e-07 1.3730159e-07 6.7766786e-08 -382.73915 0 1024963 -382.73915 -382.73915 -1.4219423e-09 1.0450116e-09 -3.4954194e-09 -1.815419e-09 -382.73915 0 Loop time of 0.534466 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.682763396 -382.739148007 -382.739148007 Force two-norm initial, final = 4.71649 6.90464e-12 Force max component initial, final = 4.65786 4.3544e-12 Final line search alpha, max atom move = 1 4.3544e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4845 | 0.4845 | 0.4845 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010234 | 0.010234 | 0.010234 | 0.0 | 1.91 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.13 Other | | 0.03894 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024963 -382.30466 -382.30466 2758.655 1876.5214 1103.36 5296.0836 -382.30466 0 1025000 -382.43618 -382.43618 15.826938 -98.697364 97.446955 48.731223 -382.43618 0 1025100 -382.49749 -382.49749 -128.59576 -276.14716 -139.4024 29.762267 -382.49749 0 1025200 -382.49839 -382.49839 3.5356836 1.1549262 2.4603161 6.9918085 -382.49839 0 1025300 -382.4984 -382.4984 -0.0025504448 -0.0020822801 -0.0037629082 -0.0018061462 -382.4984 0 1025400 -382.4984 -382.4984 8.1665875e-07 9.4631801e-07 7.9594824e-07 7.0771001e-07 -382.4984 0 1025428 -382.4984 -382.4984 1.3634554e-08 1.3313047e-08 7.8663043e-09 1.9724312e-08 -382.4984 0 Loop time of 0.426876 on 1 procs for 465 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.304659834 -382.498395498 -382.498395498 Force two-norm initial, final = 7.21045 6.41121e-11 Force max component initial, final = 6.59491 2.45575e-11 Final line search alpha, max atom move = 1 2.45575e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36964 | 0.36964 | 0.36964 | 0.0 | 86.59 Neigh | 0.01594 | 0.01594 | 0.01594 | 0.0 | 3.73 Comm | 0.0091939 | 0.0091939 | 0.0091939 | 0.0 | 2.15 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.13 Other | | 0.03148 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025428 -382.13224 -382.13224 2598.5439 2876.4277 1002.9466 3916.2575 -382.13224 0 1025500 -382.23981 -382.23981 -12.193013 -20.965337 9.6066129 -25.220316 -382.23981 0 1025600 -382.24438 -382.24438 -5.9732759 -58.45655 26.622363 13.914359 -382.24438 0 1025700 -382.24457 -382.24457 0.57460985 -0.16825601 1.58826 0.30382558 -382.24457 0 1025800 -382.24457 -382.24457 0.025871677 0.038564324 0.071163927 -0.032113219 -382.24457 0 1025900 -382.24457 -382.24457 0.00050886523 0.0017080428 0.00048181518 -0.00066326226 -382.24457 0 1026000 -382.24457 -382.24457 1.6537685e-05 -1.7877782e-05 5.4281529e-05 1.3209307e-05 -382.24457 0 1026100 -382.24457 -382.24457 4.2895323e-07 1.1742054e-07 -3.2419154e-07 1.4936307e-06 -382.24457 0 1026200 -382.24457 -382.24457 -6.2199046e-09 4.9863904e-09 -2.4815643e-08 1.169539e-09 -382.24457 0 1026251 -382.24457 -382.24457 -5.5632056e-11 3.3967437e-09 -2.8289137e-09 -7.3472618e-10 -382.24457 0 Loop time of 0.708897 on 1 procs for 823 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.132243058 -382.244568882 -382.244568882 Force two-norm initial, final = 6.27351 6.56365e-12 Force max component initial, final = 4.9115 4.27643e-12 Final line search alpha, max atom move = 1 4.27643e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6399 | 0.6399 | 0.6399 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 2.02 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.12 Other | | 0.05373 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14968 ave 14968 max 14968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14968 Ave neighs/atom = 129.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026251 -381.67479 -381.67479 2172.5409 2620.4054 996.31012 2900.9073 -381.67479 0 1026300 -381.78093 -381.78093 -144.99941 391.15453 -778.96079 -47.191972 -381.78093 0 1026400 -381.80044 -381.80044 2.3918214 16.07995 36.183208 -45.087693 -381.80044 0 1026500 -381.80103 -381.80103 -0.59228947 -5.3237925 -4.2115604 7.7584844 -381.80103 0 1026600 -381.80104 -381.80104 -0.1077296 -0.10266817 -0.079509895 -0.14101073 -381.80104 0 1026700 -381.80104 -381.80104 -0.029595984 -0.029813863 -0.021022155 -0.037951936 -381.80104 0 1026800 -381.80104 -381.80104 -0.022577594 -0.05671786 -0.027530884 0.016515961 -381.80104 0 1026900 -381.80104 -381.80104 -0.032818921 -0.092882877 0.016070556 -0.021644442 -381.80104 0 1027000 -381.80104 -381.80104 0.010542114 0.01325802 0.013375475 0.0049928461 -381.80104 0 1027100 -381.80104 -381.80104 5.6606987e-05 0.0038007699 0.0029180436 -0.0065489925 -381.80104 0 1027200 -381.80104 -381.80104 9.7104266e-05 0.00033271027 0.00011174967 -0.00015314714 -381.80104 0 1027300 -381.80104 -381.80104 0.00021331029 0.00064760322 0.00078933793 -0.00079701028 -381.80104 0 1027400 -381.80104 -381.80104 -2.0907315e-09 3.1504579e-09 4.2100201e-09 -1.3632672e-08 -381.80104 0 1027440 -381.80104 -381.80104 -1.2949503e-08 -2.5437376e-08 -4.1983772e-09 -9.2127564e-09 -381.80104 0 Loop time of 1.04084 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.674793235 -381.801037523 -381.801037523 Force two-norm initial, final = 5.15817 3.49616e-11 Force max component initial, final = 3.65757 3.22213e-11 Final line search alpha, max atom move = 1 3.22213e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93953 | 0.93953 | 0.93953 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 2.01 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.13 Other | | 0.0788 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 128.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027440 -381.02952 -381.02952 1986.6271 2566.8087 978.2707 2414.802 -381.02952 0 1027500 -381.18616 -381.18616 -82.471894 -95.932837 -30.645101 -120.83774 -381.18616 0 1027600 -381.19774 -381.19774 46.881522 19.529947 94.673137 26.441482 -381.19774 0 1027700 -381.19776 -381.19776 0.52852296 1.5640463 0.030737477 -0.0092148372 -381.19776 0 1027800 -381.19776 -381.19776 0.033767144 0.050586298 0.021800366 0.028914769 -381.19776 0 1027900 -381.19776 -381.19776 -0.0083360318 -0.005328188 -0.0030179112 -0.016661996 -381.19776 0 1028000 -381.19776 -381.19776 -8.6744584e-05 0.00014163871 3.5529844e-05 -0.0004374023 -381.19776 0 1028100 -381.19776 -381.19776 -6.5769283e-06 -7.6324514e-06 5.0724835e-05 -6.2823168e-05 -381.19776 0 1028200 -381.19776 -381.19776 -7.2404175e-09 -1.296972e-08 5.2839163e-08 -6.1590696e-08 -381.19776 0 1028218 -381.19776 -381.19776 -1.9569988e-09 -2.0867762e-08 3.4371103e-09 1.1559656e-08 -381.19776 0 Loop time of 0.689456 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.029517055 -381.197755856 -381.197755856 Force two-norm initial, final = 4.8364 4.68321e-11 Force max component initial, final = 3.25378 2.65477e-11 Final line search alpha, max atom move = 1 2.65477e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62096 | 0.62096 | 0.62096 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 2.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.12 Other | | 0.05332 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028218 -380.31571 -380.31571 2660.229 3411.2637 985.87759 3583.5458 -380.31571 0 1028300 -380.55902 -380.55902 101.72164 335.89715 -51.026189 20.293959 -380.55902 0 1028400 -380.56244 -380.56244 -9.4564126 -13.887639 -6.3988995 -8.0826988 -380.56244 0 1028500 -380.5625 -380.5625 2.1153224 1.3465774 3.1479185 1.8514714 -380.5625 0 1028600 -380.5625 -380.5625 -0.040655364 0.60277172 -0.25743488 -0.46730294 -380.5625 0 1028658 -380.5625 -380.5625 -0.0062900293 -0.0053984531 -0.0075974853 -0.0058741494 -380.5625 0 Loop time of 0.388465 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.315708193 -380.562499733 -380.562499733 Force two-norm initial, final = 6.73304 1.42586e-05 Force max component initial, final = 4.56086 9.72164e-06 Final line search alpha, max atom move = 1 9.72164e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34968 | 0.34968 | 0.34968 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080266 | 0.0080266 | 0.0080266 | 0.0 | 2.07 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.13 Other | | 0.03019 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028658 -379.80017 -379.80017 2139.9819 2318.3774 680.65431 3420.9141 -379.80017 0 1028700 -380.02325 -380.02325 -67.506605 -56.626806 -124.47999 -21.413018 -380.02325 0 1028800 -380.03682 -380.03682 17.202181 22.979131 31.120296 -2.4928827 -380.03682 0 1028900 -380.03692 -380.03692 1.3843884 2.781137 0.58167327 0.79035489 -380.03692 0 1029000 -380.03692 -380.03692 -0.39951563 -0.63734755 0.17758313 -0.73878247 -380.03692 0 1029100 -380.03692 -380.03692 -0.0011007522 -0.0072841265 -0.0046275292 0.0086093992 -380.03692 0 1029200 -380.03692 -380.03692 2.2190369e-06 -0.00017847407 0.00022996355 -4.4832366e-05 -380.03692 0 1029300 -380.03692 -380.03692 -3.3156129e-08 2.754195e-07 -5.3892586e-07 1.6403797e-07 -380.03692 0 1029400 -380.03692 -380.03692 2.6289246e-08 -2.9773306e-08 5.3943098e-08 5.4697945e-08 -380.03692 0 1029435 -380.03692 -380.03692 2.5108492e-09 1.6544851e-09 2.151381e-09 3.7266817e-09 -380.03692 0 Loop time of 0.906579 on 1 procs for 777 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.800170739 -380.036918124 -380.036918124 Force two-norm initial, final = 5.8187 7.73028e-12 Force max component initial, final = 4.37882 4.77458e-12 Final line search alpha, max atom move = 1 4.77458e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83861 | 0.83861 | 0.83861 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013894 | 0.013894 | 0.013894 | 0.0 | 1.53 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.10 Other | | 0.05302 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029435 -379.53054 -379.53054 1481.0672 1415.0664 409.89984 2618.2352 -379.53054 0 1029500 -379.71919 -379.71919 -199.11688 -588.69069 139.27075 -147.93069 -379.71919 0 1029600 -379.72739 -379.72739 33.820086 36.824772 29.636967 34.998519 -379.72739 0 1029700 -379.72751 -379.72751 -0.36586602 -0.40382445 -1.4066917 0.71291813 -379.72751 0 1029800 -379.72751 -379.72751 -1.6046381 -1.6531415 -0.86733116 -2.2934417 -379.72751 0 1029900 -379.72751 -379.72751 0.0025282546 0.00057632002 0.018758753 -0.01175031 -379.72751 0 1030000 -379.72751 -379.72751 0.00010028631 0.00022423157 -6.5867038e-05 0.00014249441 -379.72751 0 1030100 -379.72751 -379.72751 -5.7612437e-08 -4.2461642e-07 1.8127638e-07 7.050273e-08 -379.72751 0 1030194 -379.72751 -379.72751 8.8669347e-09 1.0351109e-08 9.0433369e-09 7.2063585e-09 -379.72751 0 Loop time of 0.776059 on 1 procs for 759 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.530542385 -379.727507505 -379.727507505 Force two-norm initial, final = 4.43558 2.21235e-11 Force max component initial, final = 3.36673 1.3338e-11 Final line search alpha, max atom move = 1 1.3338e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70337 | 0.70337 | 0.70337 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013604 | 0.013604 | 0.013604 | 0.0 | 1.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.11 Other | | 0.05809 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030194 -379.40157 -379.40157 366.72549 -117.11762 -3.5552583 1220.8493 -379.40157 0 1030200 -379.54305 -379.54305 244.46571 255.471 249.24011 228.686 -379.54305 0 1030300 -379.58487 -379.58487 -40.580368 12.195672 1.1358065 -135.07258 -379.58487 0 1030400 -379.58581 -379.58581 39.79964 45.505539 42.041236 31.852144 -379.58581 0 1030500 -379.58582 -379.58582 0.011521163 -0.0054127749 0.027654236 0.012322029 -379.58582 0 1030600 -379.58582 -379.58582 -7.7370244e-07 0.00039139634 -0.00043772105 4.4003603e-05 -379.58582 0 1030642 -379.58582 -379.58582 -9.4869621e-08 4.7548697e-05 -2.2406296e-05 -2.5427009e-05 -379.58582 0 Loop time of 0.456447 on 1 procs for 448 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.401569171 -379.585822584 -379.585822584 Force two-norm initial, final = 2.55654 7.95306e-08 Force max component initial, final = 1.57368 6.13961e-08 Final line search alpha, max atom move = 1 6.13961e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41038 | 0.41038 | 0.41038 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079026 | 0.0079026 | 0.0079026 | 0.0 | 1.73 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.11 Other | | 0.03758 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030642 -379.50376 -379.50376 -322.69057 -700.45305 -300.99256 33.373898 -379.50376 0 1030700 -379.66943 -379.66943 135.98088 152.80957 101.76465 153.36841 -379.66943 0 1030800 -379.6765 -379.6765 -5.4605151 0.61183228 -3.5853209 -13.408057 -379.6765 0 1030900 -379.67686 -379.67686 2.3657703 2.6701289 1.7156399 2.7115421 -379.67686 0 1031000 -379.67686 -379.67686 -0.25707011 0.079274872 -0.85840575 0.0079205546 -379.67686 0 1031052 -379.67686 -379.67686 0.0014837308 -0.002827783 -0.0069140416 0.014193017 -379.67686 0 Loop time of 0.366222 on 1 procs for 410 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.503756254 -379.676864474 -379.676864474 Force two-norm initial, final = 2.09906 2.33111e-05 Force max component initial, final = 0.90397 1.83051e-05 Final line search alpha, max atom move = 1 1.83051e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32493 | 0.32493 | 0.32493 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072756 | 0.0072756 | 0.0072756 | 0.0 | 1.99 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.12 Other | | 0.03351 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031052 -379.75881 -379.75881 -1173.6498 -1895.4909 -529.20622 -1096.2523 -379.75881 0 1031100 -379.92628 -379.92628 143.33435 60.3162 104.38437 265.30248 -379.92628 0 1031200 -379.92709 -379.92709 -2.841897 -4.7733481 -0.24779187 -3.5045512 -379.92709 0 1031300 -379.92709 -379.92709 -0.7726938 -0.53105059 -1.0959448 -0.69108598 -379.92709 0 1031400 -379.9271 -379.9271 -0.79066048 -1.0452472 -1.0018994 -0.32483486 -379.9271 0 1031500 -379.9271 -379.9271 -0.020649853 0.0504759 -0.092367264 -0.020058196 -379.9271 0 1031600 -379.9271 -379.9271 0.009694239 0.0066108784 0.017318762 0.0051530768 -379.9271 0 1031700 -379.9271 -379.9271 -0.0010600154 -0.0016323696 -0.00074424118 -0.00080343543 -379.9271 0 1031800 -379.9271 -379.9271 -5.8219187e-08 -2.0244403e-08 -8.3116248e-07 6.7674932e-07 -379.9271 0 1031862 -379.9271 -379.9271 -1.6866041e-09 -7.6740821e-10 1.8079565e-09 -6.1003605e-09 -379.9271 0 Loop time of 0.719388 on 1 procs for 810 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.758812468 -379.927096565 -379.927096565 Force two-norm initial, final = 3.3353 9.1889e-12 Force max component initial, final = 2.44572 7.86451e-12 Final line search alpha, max atom move = 1 7.86451e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65029 | 0.65029 | 0.65029 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 1.98 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.12 Other | | 0.05385 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031862 -380.14846 -380.14846 -1216.0613 -1647.8704 -636.21182 -1364.1018 -380.14846 0 1031900 -380.30721 -380.30721 -65.651094 95.206216 -95.328884 -196.83062 -380.30721 0 1032000 -380.3161 -380.3161 -8.1474084 37.486243 -49.048378 -12.88009 -380.3161 0 1032100 -380.31655 -380.31655 0.84360194 -3.8836317 8.2566499 -1.8422123 -380.31655 0 1032200 -380.31657 -380.31657 1.2767941 0.76583757 0.98426095 2.0802837 -380.31657 0 1032300 -380.31657 -380.31657 0.054404019 0.036660272 0.07454287 0.052008917 -380.31657 0 1032400 -380.31657 -380.31657 -0.00032976489 -0.0014961699 -0.0015200925 0.0020269678 -380.31657 0 1032500 -380.31657 -380.31657 -4.3740793e-07 -6.7541875e-05 -3.1991021e-05 9.8220672e-05 -380.31657 0 1032600 -380.31657 -380.31657 2.89292e-06 2.5961078e-06 3.7277564e-06 2.3548957e-06 -380.31657 0 1032690 -380.31657 -380.31657 4.487839e-09 5.127672e-09 4.6078415e-09 3.7280034e-09 -380.31657 0 Loop time of 0.718759 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.1484634 -380.31656777 -380.31656777 Force two-norm initial, final = 3.18391 1.02355e-11 Force max component initial, final = 2.12081 6.57574e-12 Final line search alpha, max atom move = 1 6.57574e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64567 | 0.64567 | 0.64567 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013915 | 0.013915 | 0.013915 | 0.0 | 1.94 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.13 Other | | 0.05814 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032690 -380.59499 -380.59499 -1579.5099 -2367.9627 -766.0536 -1604.5135 -380.59499 0 1032700 -380.75234 -380.75234 -92.470715 1364.1991 -983.58033 -658.03095 -380.75234 0 1032800 -380.80503 -380.80503 -2.4071758 2.3270641 -53.498768 43.950176 -380.80503 0 1032900 -380.80589 -380.80589 -0.73713826 12.900378 -24.93131 9.8195164 -380.80589 0 1033000 -380.80591 -380.80591 -0.52590659 -0.61033002 -0.20658697 -0.76080278 -380.80591 0 1033100 -380.80591 -380.80591 0.0031941077 -0.014314504 0.0097381609 0.014158666 -380.80591 0 1033200 -380.80591 -380.80591 2.505864e-05 -0.00032525778 0.00010727906 0.00029315464 -380.80591 0 1033217 -380.80591 -380.80591 -4.105274e-05 0.00044436388 -0.00034165442 -0.00022586769 -380.80591 0 Loop time of 0.461573 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.594988526 -380.805913351 -380.805913351 Force two-norm initial, final = 3.99784 8.76514e-07 Force max component initial, final = 3.0353 5.67149e-07 Final line search alpha, max atom move = 1 5.67149e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41797 | 0.41797 | 0.41797 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088692 | 0.0088692 | 0.0088692 | 0.0 | 1.92 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.12 Other | | 0.03409 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033217 -381.14282 -381.14282 -1605.7354 -2216.8654 -764.85423 -1835.4867 -381.14282 0 1033300 -381.40682 -381.40682 765.10655 -170.63211 1460.3213 1005.6305 -381.40682 0 1033400 -381.41683 -381.41683 -8.046929 -12.402013 0.10112837 -11.839902 -381.41683 0 1033500 -381.41685 -381.41685 0.0061089634 0.045066989 -0.01006814 -0.016671959 -381.41685 0 1033600 -381.41685 -381.41685 1.3421975e-06 3.4218499e-06 3.3006455e-06 -2.6959029e-06 -381.41685 0 1033700 -381.41685 -381.41685 2.9392638e-09 -6.7880447e-09 -1.1273448e-09 1.6733181e-08 -381.41685 0 1033800 -381.41685 -381.41685 3.7054009e-09 3.6808334e-09 8.0051782e-09 -5.6980881e-10 -381.41685 0 1033802 -381.41685 -381.41685 4.7812968e-09 5.150195e-09 -3.4639445e-10 9.5400897e-09 -381.41685 0 Loop time of 0.481365 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.142815605 -381.416849904 -381.416849904 Force two-norm initial, final = 3.90583 1.53125e-11 Force max component initial, final = 2.82795 1.217e-11 Final line search alpha, max atom move = 1 1.217e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42195 | 0.42195 | 0.42195 | 0.0 | 87.66 Neigh | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.14 Comm | 0.0097871 | 0.0097871 | 0.0097871 | 0.0 | 2.03 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.11 Other | | 0.03387 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033802 -381.75816 -381.75816 -2051.7753 -3061.1431 -1202.2686 -1891.9144 -381.75816 0 1033900 -384.56536 -384.56536 382.50504 -1169.4327 1843.656 473.29182 -384.56536 0 1034000 -384.72663 -384.72663 97.532467 98.033704 -63.726393 258.29009 -384.72663 0 1034100 -384.73045 -384.73045 -10.425464 -40.263579 2.3173059 6.6698821 -384.73045 0 1034200 -384.73062 -384.73062 -1.0092071 -2.3160342 0.13773657 -0.84932375 -384.73062 0 1034300 -384.73062 -384.73062 -0.50524501 -1.4933055 -0.17643121 0.15400167 -384.73062 0 1034400 -384.73062 -384.73062 -0.05460446 -0.076624802 -0.13354399 0.046355416 -384.73062 0 1034500 -384.73062 -384.73062 -0.0019948987 -0.067252701 0.034049975 0.02721803 -384.73062 0 1034600 -384.73062 -384.73062 -6.047591e-06 -1.6362419e-06 -9.0494302e-06 -7.4571009e-06 -384.73062 0 1034691 -384.73062 -384.73062 1.4977165e-09 2.6379405e-09 1.0969572e-09 7.5825192e-10 -384.73062 0 Loop time of 0.813365 on 1 procs for 889 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.758157495 -384.730623542 -384.730623542 Force two-norm initial, final = 4.85834 6.12507e-12 Force max component initial, final = 3.87684 3.26345e-12 Final line search alpha, max atom move = 1 3.26345e-12 Iterations, force evaluations = 889 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70641 | 0.70641 | 0.70641 | 0.0 | 86.85 Neigh | 0.030063 | 0.030063 | 0.030063 | 0.0 | 3.70 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 2.14 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.11 Other | | 0.0584 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034691 -384.91102 -384.91102 -1582.9116 -2111.2956 -1126.2855 -1511.1538 -384.91102 0 1034700 -384.97777 -384.97777 1346.6258 1141.973 1478.481 1419.4235 -384.97777 0 1034800 -385.00082 -385.00082 -2.9310182 29.534558 -112.40403 74.076415 -385.00082 0 1034900 -385.00088 -385.00088 -0.012339005 -0.018680193 -0.0047148737 -0.013621949 -385.00088 0 1034992 -385.00088 -385.00088 1.8734055e-06 -3.9107275e-07 2.0397115e-05 -1.4385826e-05 -385.00088 0 Loop time of 0.279099 on 1 procs for 301 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.911024428 -385.000883343 -385.000883343 Force two-norm initial, final = 3.58924 3.61266e-08 Force max component initial, final = 2.6063 2.51338e-08 Final line search alpha, max atom move = 1 2.51338e-08 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2536 | 0.2536 | 0.2536 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051949 | 0.0051949 | 0.0051949 | 0.0 | 1.86 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.12 Other | | 0.01991 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034992 -385.07553 -385.07553 -1176.7606 -1478.9385 -721.77739 -1329.566 -385.07553 0 1035000 -385.11 -385.11 85.223832 -260.31779 363.61499 152.37429 -385.11 0 1035100 -385.12088 -385.12088 -12.557741 -21.996111 -18.308313 2.6312012 -385.12088 0 1035200 -385.12099 -385.12099 9.5521205 10.428607 12.784304 5.443451 -385.12099 0 1035300 -385.121 -385.121 0.28433077 0.17949487 0.45738734 0.2161101 -385.121 0 1035400 -385.121 -385.121 0.010629284 0.0060916902 0.0042115353 0.021584627 -385.121 0 1035500 -385.121 -385.121 5.2654645e-05 0.00019360704 4.0583108e-05 -7.6226217e-05 -385.121 0 1035600 -385.121 -385.121 5.1868333e-09 5.2016548e-08 8.8713508e-09 -4.5327399e-08 -385.121 0 1035679 -385.121 -385.121 1.6045919e-09 2.3086046e-09 1.0993039e-09 1.4058673e-09 -385.121 0 Loop time of 0.721634 on 1 procs for 687 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.075525749 -385.120997588 -385.120997588 Force two-norm initial, final = 2.6893 3.87416e-12 Force max component initial, final = 1.82204 2.84412e-12 Final line search alpha, max atom move = 1 2.84412e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65231 | 0.65231 | 0.65231 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014468 | 0.014468 | 0.014468 | 0.0 | 2.00 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.22 Other | | 0.05315 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15132 ave 15132 max 15132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15132 Ave neighs/atom = 130.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035679 -385.15819 -385.15819 -916.45174 -876.62581 -634.30089 -1238.4285 -385.15819 0 1035700 -385.19686 -385.19686 88.231053 71.349264 38.514686 154.82921 -385.19686 0 1035800 -385.19951 -385.19951 -22.832455 -16.916709 -42.922102 -8.658555 -385.19951 0 1035900 -385.1996 -385.1996 -0.18063264 2.180695 1.4782284 -4.2008214 -385.1996 0 1036000 -385.1996 -385.1996 2.0034875 2.8603014 1.6847113 1.4654499 -385.1996 0 1036100 -385.1996 -385.1996 -0.073650995 -0.017441697 -0.11896746 -0.08454383 -385.1996 0 1036200 -385.1996 -385.1996 -0.0006093314 -0.0021775409 0.0016207389 -0.0012711921 -385.1996 0 Loop time of 0.491145 on 1 procs for 521 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.158185587 -385.199604098 -385.199604098 Force two-norm initial, final = 2.12347 3.70692e-06 Force max component initial, final = 1.52372 2.67657e-06 Final line search alpha, max atom move = 1 2.67657e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44317 | 0.44317 | 0.44317 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010521 | 0.010521 | 0.010521 | 0.0 | 2.14 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.11 Other | | 0.0368 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036200 -385.23726 -385.23726 -645.04658 -284.92927 -497.051 -1153.1595 -385.23726 0 1036300 -385.30685 -385.30685 65.995201 78.079783 379.32485 -259.41903 -385.30685 0 1036400 -385.30823 -385.30823 7.8414633 0.23365658 8.8088048 14.481929 -385.30823 0 1036500 -385.30824 -385.30824 0.14538561 -0.86037494 0.041419393 1.2551124 -385.30824 0 1036600 -385.30824 -385.30824 0.0014947643 0.0017001837 0.001453759 0.0013303503 -385.30824 0 1036700 -385.30824 -385.30824 5.379723e-07 -5.0480797e-07 -1.2387366e-07 2.2425985e-06 -385.30824 0 1036800 -385.30824 -385.30824 2.8181067e-09 -4.4760709e-09 1.3776843e-08 -8.4645197e-10 -385.30824 0 1036836 -385.30824 -385.30824 5.9074783e-09 4.8059929e-09 1.01598e-08 2.7566416e-09 -385.30824 0 Loop time of 0.67039 on 1 procs for 636 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.237256331 -385.308243108 -385.308243108 Force two-norm initial, final = 1.71208 1.59033e-11 Force max component initial, final = 1.41676 1.24247e-11 Final line search alpha, max atom move = 1 1.24247e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6123 | 0.6123 | 0.6123 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012407 | 0.012407 | 0.012407 | 0.0 | 1.85 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.11 Other | | 0.04479 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036836 -385.43169 -385.43169 -472.73186 652.95759 -211.07265 -1860.0805 -385.43169 0 1036900 -385.626 -385.626 271.70652 -15.065417 324.80932 505.37565 -385.626 0 1037000 -385.63199 -385.63199 4.2374781 4.7670622 3.9581443 3.9872278 -385.63199 0 1037100 -385.63203 -385.63203 -0.048625506 -0.018479918 -0.12584924 -0.001547358 -385.63203 0 1037200 -385.63203 -385.63203 -0.0042553143 0.005307416 -0.008405016 -0.0096683429 -385.63203 0 1037300 -385.63203 -385.63203 -3.8757715e-06 -1.4488254e-05 3.1077243e-06 -2.4678424e-07 -385.63203 0 1037367 -385.63203 -385.63203 3.4647388e-08 3.3393098e-08 3.7617386e-08 3.293168e-08 -385.63203 0 Loop time of 0.623211 on 1 procs for 531 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.431688305 -385.632026887 -385.632026887 Force two-norm initial, final = 2.53607 9.06066e-11 Force max component initial, final = 2.27528 4.5628e-11 Final line search alpha, max atom move = 1 4.5628e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55511 | 0.55511 | 0.55511 | 0.0 | 89.07 Neigh | 0.021512 | 0.021512 | 0.021512 | 0.0 | 3.45 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 1.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.10 Other | | 0.0358 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 132.345 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037367 -385.84239 -385.84239 -142.39456 2284.2798 -160.37188 -2551.0916 -385.84239 0 1037400 -386.08096 -386.08096 78.030476 70.547093 -183.85022 347.39456 -386.08096 0 1037500 -386.12954 -386.12954 -8.9554285 -42.31538 -1.3426884 16.791783 -386.12954 0 1037600 -386.15219 -386.15219 -17.396655 -3.39053 -29.237002 -19.562432 -386.15219 0 1037700 -386.15229 -386.15229 2.3719635 -2.4373526 4.9330977 4.6201455 -386.15229 0 1037800 -386.1523 -386.1523 -0.1682782 -0.14586906 -0.25856785 -0.10039768 -386.1523 0 1037900 -386.1523 -386.1523 -0.046032499 -0.055273522 -0.014798144 -0.068025832 -386.1523 0 1037972 -386.1523 -386.1523 -0.016485444 -0.032063118 -0.0080605655 -0.0093326469 -386.1523 0 Loop time of 0.592806 on 1 procs for 605 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.842387998 -386.152297596 -386.152297596 Force two-norm initial, final = 4.28804 4.58974e-05 Force max component initial, final = 3.0975 3.82181e-05 Final line search alpha, max atom move = 1 3.82181e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5381 | 0.5381 | 0.5381 | 0.0 | 90.77 Neigh | 0.0044641 | 0.0044641 | 0.0044641 | 0.0 | 0.75 Comm | 0.010503 | 0.010503 | 0.010503 | 0.0 | 1.77 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.12 Other | | 0.03894 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037972 -386.35091 -386.35091 -247.53436 1796.5423 -69.6073 -2469.5381 -386.35091 0 1038000 -386.93684 -386.93684 74.458642 147.17168 -40.946258 117.15051 -386.93684 0 1038100 -386.97207 -386.97207 -4.4869093 -0.95065517 -7.7286206 -4.7814522 -386.97207 0 1038200 -386.97222 -386.97222 1.5274755 1.8196102 0.89086256 1.8719537 -386.97222 0 1038300 -386.97222 -386.97222 -0.11496151 -0.040133615 -0.34332724 0.038576308 -386.97222 0 1038400 -386.97222 -386.97222 7.2744794e-05 0.00048358103 -0.00052349523 0.00025814858 -386.97222 0 1038500 -386.97222 -386.97222 3.4448084e-08 4.23301e-08 1.563509e-08 4.5379063e-08 -386.97222 0 1038549 -386.97222 -386.97222 -8.3200862e-10 -3.3208984e-09 2.2046677e-09 -1.3797952e-09 -386.97222 0 Loop time of 0.586677 on 1 procs for 577 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.350913834 -386.972220278 -386.972220278 Force two-norm initial, final = 4.04339 5.54341e-12 Force max component initial, final = 2.96827 3.94976e-12 Final line search alpha, max atom move = 1 3.94976e-12 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52948 | 0.52948 | 0.52948 | 0.0 | 90.25 Neigh | 0.0066392 | 0.0066392 | 0.0066392 | 0.0 | 1.13 Comm | 0.010488 | 0.010488 | 0.010488 | 0.0 | 1.79 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.11 Other | | 0.03931 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15752 ave 15752 max 15752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15752 Ave neighs/atom = 135.793 Neighbor list builds = 16 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038549 -386.02486 -386.02486 1876.7424 3192.2283 128.0004 2309.9983 -386.02486 0 1038600 -386.39228 -386.39228 54.112499 97.379314 76.268062 -11.309877 -386.39228 0 1038700 -386.39354 -386.39354 3.3336504 -1.3433935 10.533307 0.81103763 -386.39354 0 1038800 -386.39354 -386.39354 -0.1675665 0.47162202 -1.4247882 0.45046666 -386.39354 0 1038900 -386.39354 -386.39354 0.18828652 0.19060481 0.040418639 0.33383611 -386.39354 0 1039000 -386.39354 -386.39354 -0.0020022649 -0.0022211177 -0.0021122567 -0.0016734204 -386.39354 0 1039011 -386.39354 -386.39354 0.00032850197 4.372614e-05 0.00011614385 0.00082563592 -386.39354 0 Loop time of 0.439987 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.024856011 -386.393543638 -386.393543638 Force two-norm initial, final = 5.04518 2.60364e-06 Force max component initial, final = 3.81585 9.85389e-07 Final line search alpha, max atom move = 1 9.85389e-07 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39335 | 0.39335 | 0.39335 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081451 | 0.0081451 | 0.0081451 | 0.0 | 1.85 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.03789 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15772 ave 15772 max 15772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15772 Ave neighs/atom = 135.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039011 -383.88302 -383.88302 5563.2457 7164.08 1220.3153 8305.3417 -383.88302 0 1039100 -384.65767 -384.65767 -493.39573 -382.97157 -500.50639 -596.70921 -384.65767 0 1039200 -384.66305 -384.66305 2.7943173 6.7348502 1.3170788 0.33102279 -384.66305 0 1039300 -384.66307 -384.66307 0.042794409 0.046207977 0.21874574 -0.13657049 -384.66307 0 1039400 -384.66307 -384.66307 0.03224633 0.044993412 0.0396452 0.012100378 -384.66307 0 1039500 -384.66307 -384.66307 -1.0543527e-07 -4.3803755e-07 4.2450301e-08 7.9281436e-08 -384.66307 0 1039580 -384.66307 -384.66307 -2.4246959e-09 -2.1275856e-09 -1.9631753e-09 -3.1833267e-09 -384.66307 0 Loop time of 0.548443 on 1 procs for 569 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.883019124 -384.663072503 -384.663072503 Force two-norm initial, final = 13.5102 9.90749e-12 Force max component initial, final = 9.9452 3.79192e-12 Final line search alpha, max atom move = 1 3.79192e-12 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4898 | 0.4898 | 0.4898 | 0.0 | 89.31 Neigh | 0.0043073 | 0.0043073 | 0.0043073 | 0.0 | 0.79 Comm | 0.014607 | 0.014607 | 0.014607 | 0.0 | 2.66 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.12 Other | | 0.03899 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15764 ave 15764 max 15764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15764 Ave neighs/atom = 135.897 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039580 -382.05984 -382.05984 6001.7535 5024.9561 1348.482 11631.822 -382.05984 0 1039600 -382.9483 -382.9483 -1192.0417 238.94855 -2279.5833 -1535.4903 -382.9483 0 1039700 -383.23562 -383.23562 -133.16737 122.93243 -190.40242 -332.03212 -383.23562 0 1039800 -383.30803 -383.30803 -199.11369 -91.115369 -315.40062 -190.82509 -383.30803 0 1039900 -383.31085 -383.31085 -10.602938 -18.753534 6.5331161 -19.588395 -383.31085 0 1040000 -383.31091 -383.31091 -2.9341865 -8.2679551 2.1242986 -2.6589029 -383.31091 0 1040100 -383.31091 -383.31091 -0.032179233 -0.010101757 -0.034951883 -0.051484059 -383.31091 0 1040200 -383.31091 -383.31091 -0.033517767 -0.10065687 0.028283259 -0.028179694 -383.31091 0 1040300 -383.31091 -383.31091 0.00037586687 0.0006178808 -0.00016562396 0.00067534376 -383.31091 0 1040400 -383.31091 -383.31091 1.1390867e-07 1.1751899e-07 7.5669256e-07 -5.3248555e-07 -383.31091 0 1040484 -383.31091 -383.31091 -3.6410226e-09 -1.0703194e-08 2.1915213e-09 -2.411395e-09 -383.31091 0 Loop time of 0.88074 on 1 procs for 904 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.059842902 -383.310907406 -383.310907406 Force two-norm initial, final = 15.7228 1.92894e-11 Force max component initial, final = 14.0339 1.328e-11 Final line search alpha, max atom move = 1 1.328e-11 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78382 | 0.78382 | 0.78382 | 0.0 | 89.00 Neigh | 0.017426 | 0.017426 | 0.017426 | 0.0 | 1.98 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 1.93 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.10 Other | | 0.0614 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040484 -382.11949 -382.11949 3759.8939 1660.4215 577.32886 9041.9314 -382.11949 0 1040500 -382.41892 -382.41892 -531.63829 -504.24974 -908.11015 -182.55497 -382.41892 0 1040600 -382.47537 -382.47537 -51.504941 -10.276999 -92.38769 -51.850132 -382.47537 0 1040700 -382.47617 -382.47617 -2.2555813 -1.2432938 -2.5316392 -2.9918108 -382.47617 0 1040800 -382.47617 -382.47617 0.48549231 0.43681297 0.74128939 0.27837457 -382.47617 0 1040900 -382.47617 -382.47617 0.00099448044 0.00073827248 0.0013740919 0.00087107697 -382.47617 0 1041000 -382.47617 -382.47617 5.2675678e-06 1.1346288e-05 -2.7509054e-06 7.2073204e-06 -382.47617 0 1041040 -382.47617 -382.47617 1.7090698e-06 5.570753e-06 -1.1026215e-06 6.5907784e-07 -382.47617 0 Loop time of 0.574172 on 1 procs for 556 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.119485893 -382.476170764 -382.476170764 Force two-norm initial, final = 11.5032 7.17609e-09 Force max component initial, final = 11.121 6.91507e-09 Final line search alpha, max atom move = 1 6.91507e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50566 | 0.50566 | 0.50566 | 0.0 | 88.07 Neigh | 0.019067 | 0.019067 | 0.019067 | 0.0 | 3.32 Comm | 0.011265 | 0.011265 | 0.011265 | 0.0 | 1.96 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.03748 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15068 ave 15068 max 15068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15068 Ave neighs/atom = 129.897 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041040 -381.71004 -381.71004 4064.343 2436.1332 1109.5718 8647.324 -381.71004 0 1041100 -382.04734 -382.04734 57.730216 -103.98287 108.54059 168.63293 -382.04734 0 1041200 -382.05686 -382.05686 -0.46120382 -54.507473 40.662753 12.461108 -382.05686 0 1041300 -382.05731 -382.05731 -3.9472262 -10.638477 4.4543531 -5.6575544 -382.05731 0 1041400 -382.05733 -382.05733 0.47701982 1.1111494 -0.37025747 0.69016753 -382.05733 0 1041500 -382.05733 -382.05733 -0.18223453 -0.56276087 -0.23864617 0.25470345 -382.05733 0 1041600 -382.05733 -382.05733 -0.095521806 -0.26253819 -0.11498273 0.090955504 -382.05733 0 1041700 -382.05733 -382.05733 -0.0098073405 0.0016651679 -0.010940265 -0.020146924 -382.05733 0 1041800 -382.05733 -382.05733 3.3509661e-05 0.0003838187 -0.00015329069 -0.00012999903 -382.05733 0 1041900 -382.05733 -382.05733 5.0239741e-07 -1.3974711e-07 7.0148502e-07 9.4545433e-07 -382.05733 0 1042000 -382.05733 -382.05733 1.1916516e-10 2.5306111e-09 -5.3475323e-09 3.1744167e-09 -382.05733 0 1042012 -382.05733 -382.05733 -4.1993668e-09 -1.59692e-09 -1.1350522e-09 -9.8661283e-09 -382.05733 0 Loop time of 1.05801 on 1 procs for 972 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.710037075 -382.057331866 -382.057331866 Force two-norm initial, final = 11.3368 1.27058e-11 Force max component initial, final = 10.7121 1.21902e-11 Final line search alpha, max atom move = 1 1.21902e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97041 | 0.97041 | 0.97041 | 0.0 | 91.72 Neigh | 0.006129 | 0.006129 | 0.006129 | 0.0 | 0.58 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 1.61 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.10 Other | | 0.06321 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042012 -381.67862 -381.67862 2494.923 1179.3694 1065.2732 5240.1264 -381.67862 0 1042100 -381.85188 -381.85188 -224.1133 -425.31769 -214.13214 -32.890074 -381.85188 0 1042200 -381.86551 -381.86551 -4.9137227 -10.752054 5.6308363 -9.6199509 -381.86551 0 1042300 -381.86573 -381.86573 -1.5360789 -2.0074507 -1.8798817 -0.72090416 -381.86573 0 1042400 -381.86573 -381.86573 0.00045607333 0.0039079355 -0.0026764609 0.00013674539 -381.86573 0 1042500 -381.86573 -381.86573 2.2300111e-05 2.7217836e-05 2.8256129e-05 1.1426367e-05 -381.86573 0 1042600 -381.86573 -381.86573 1.3991127e-07 2.5096647e-07 2.8126761e-07 -1.1250028e-07 -381.86573 0 1042648 -381.86573 -381.86573 -8.5220586e-10 7.1890055e-10 -6.2470324e-09 2.9715143e-09 -381.86573 0 Loop time of 0.690115 on 1 procs for 636 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.678615998 -381.86572622 -381.86572622 Force two-norm initial, final = 6.92626 9.53869e-12 Force max component initial, final = 6.55955 7.87987e-12 Final line search alpha, max atom move = 1 7.87987e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60891 | 0.60891 | 0.60891 | 0.0 | 88.23 Neigh | 0.014706 | 0.014706 | 0.014706 | 0.0 | 2.13 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 1.83 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.10 Other | | 0.05304 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042648 -381.66849 -381.66849 2024.4167 1954.4897 559.2953 3559.4651 -381.66849 0 1042700 -381.73291 -381.73291 -27.320506 -53.441641 11.128087 -39.647963 -381.73291 0 1042800 -381.73741 -381.73741 -1.5539037 -16.808957 0.57365747 11.573588 -381.73741 0 1042900 -381.73744 -381.73744 -3.218132 -3.8525353 -4.046306 -1.7555548 -381.73744 0 1043000 -381.73744 -381.73744 0.032160275 0.039062386 -0.036373014 0.093791454 -381.73744 0 1043100 -381.73744 -381.73744 0.0059468707 0.0080290275 0.0046430142 0.0051685704 -381.73744 0 1043200 -381.73744 -381.73744 -4.743472e-06 2.2738008e-06 -6.8502231e-06 -9.6539938e-06 -381.73744 0 1043300 -381.73744 -381.73744 6.925786e-09 3.2942389e-09 1.6259894e-08 1.2232254e-09 -381.73744 0 1043376 -381.73744 -381.73744 3.1965697e-09 5.3246126e-09 2.3318993e-09 1.9331971e-09 -381.73744 0 Loop time of 0.734512 on 1 procs for 728 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.668490546 -381.73743586 -381.73743586 Force two-norm initial, final = 5.22952 9.30707e-12 Force max component initial, final = 4.49105 6.74004e-12 Final line search alpha, max atom move = 1 6.74004e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64098 | 0.64098 | 0.64098 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01372 | 0.01372 | 0.01372 | 0.0 | 1.87 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.10 Other | | 0.07892 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043376 -381.43594 -381.43594 2210.5073 2724.3373 1083.6147 2823.5698 -381.43594 0 1043400 -381.49476 -381.49476 -40.776911 274.79244 -361.68863 -35.434537 -381.49476 0 1043500 -381.51643 -381.51643 -25.977629 -43.175313 -9.602661 -25.154913 -381.51643 0 1043600 -381.51729 -381.51729 -0.88933456 -0.1015397 0.56411681 -3.1305808 -381.51729 0 1043700 -381.51735 -381.51735 1.1953622 2.483668 1.9741285 -0.87171001 -381.51735 0 1043800 -381.51735 -381.51735 -0.015407919 0.080938042 -0.28937015 0.16220835 -381.51735 0 1043900 -381.51735 -381.51735 -0.052612587 -0.11944482 0.012725194 -0.051118137 -381.51735 0 1044000 -381.51735 -381.51735 -0.0039487089 -0.022228033 0.17790324 -0.16752133 -381.51735 0 1044100 -381.51735 -381.51735 -0.052451028 -0.060028382 -0.061699755 -0.035624946 -381.51735 0 1044200 -381.51735 -381.51735 5.2243271e-08 -1.20804e-06 6.4377337e-07 7.209964e-07 -381.51735 0 1044300 -381.51735 -381.51735 -2.3201401e-10 8.9151758e-10 -2.3898949e-09 8.0233533e-10 -381.51735 0 1044325 -381.51735 -381.51735 -1.2594398e-10 -1.3352505e-09 1.3819383e-09 -4.2451973e-10 -381.51735 0 Loop time of 0.881686 on 1 procs for 949 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.435941383 -381.51735248 -381.51735248 Force two-norm initial, final = 5.19954 3.87717e-12 Force max component initial, final = 3.5791 1.7601e-12 Final line search alpha, max atom move = 1 1.7601e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79966 | 0.79966 | 0.79966 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 1.89 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.11 Other | | 0.06413 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044325 -381.01634 -381.01634 2125.6227 3062.4915 983.16267 2331.2138 -381.01634 0 1044400 -381.1185 -381.1185 -15.332984 32.752016 -68.774269 -9.9767004 -381.1185 0 1044500 -381.11991 -381.11991 2.6060384 3.2700621 -0.66986139 5.2179144 -381.11991 0 1044600 -381.11993 -381.11993 0.32949749 2.0685137 -0.64329152 -0.43672974 -381.11993 0 1044700 -381.11993 -381.11993 0.12982462 -0.15961945 1.3169833 -0.76788995 -381.11993 0 1044800 -381.11993 -381.11993 0.0061478147 0.026317271 0.049004127 -0.056877954 -381.11993 0 1044900 -381.11993 -381.11993 0.010220818 -0.021087308 0.0052350271 0.046514737 -381.11993 0 1045000 -381.11993 -381.11993 0.010075965 0.011345378 0.0086278367 0.010254679 -381.11993 0 1045100 -381.11993 -381.11993 6.2134882e-06 2.5664429e-05 -3.7327433e-06 -3.2912209e-06 -381.11993 0 1045163 -381.11993 -381.11993 1.49795e-06 1.2357665e-06 1.5741098e-06 1.6839738e-06 -381.11993 0 Loop time of 0.885649 on 1 procs for 838 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.016341012 -381.119933926 -381.119933926 Force two-norm initial, final = 5.15236 3.39618e-09 Force max component initial, final = 3.90207 2.14912e-09 Final line search alpha, max atom move = 1 2.14912e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78434 | 0.78434 | 0.78434 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 1.68 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.10 Other | | 0.08535 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2230 ave 2230 max 2230 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045163 -380.38073 -380.38073 2057.4905 2858.6667 1053.0904 2260.7143 -380.38073 0 1045200 -380.55234 -380.55234 -102.59339 -144.19068 -85.375411 -78.214067 -380.55234 0 1045300 -380.56993 -380.56993 -68.935375 -57.477009 -81.012916 -68.3162 -380.56993 0 1045400 -380.57054 -380.57054 6.0691939 2.2834454 13.641436 2.2827002 -380.57054 0 1045500 -380.57054 -380.57054 -0.12310594 0.099620105 -0.077084527 -0.3918534 -380.57054 0 1045556 -380.57054 -380.57054 0.00034722821 0.00089237571 -0.00012366109 0.00027296999 -380.57054 0 Loop time of 0.419631 on 1 procs for 393 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.380734462 -380.570541726 -380.570541726 Force two-norm initial, final = 5.10626 5.5696e-06 Force max component initial, final = 3.65775 1.68948e-06 Final line search alpha, max atom move = 1 1.68948e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36104 | 0.36104 | 0.36104 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070093 | 0.0070093 | 0.0070093 | 0.0 | 1.67 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.11 Other | | 0.05105 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045556 -379.826 -379.826 1876.0583 2182.8932 1053.402 2391.8797 -379.826 0 1045600 -380.01668 -380.01668 95.614738 -11.846546 606.83673 -308.14597 -380.01668 0 1045700 -380.03228 -380.03228 -2.5523682 -3.1488503 -6.4607761 1.9525219 -380.03228 0 1045800 -380.03262 -380.03262 -3.240556 4.6513895 -9.7344117 -4.6386458 -380.03262 0 1045900 -380.03263 -380.03263 0.23098912 0.42423179 0.15076911 0.11796646 -380.03263 0 1046000 -380.03263 -380.03263 -3.1869157e-05 0.00014582026 5.7240284e-05 -0.00029866801 -380.03263 0 1046100 -380.03263 -380.03263 -1.0840043e-07 -4.2725197e-07 -1.7872896e-08 1.1992356e-07 -380.03263 0 1046200 -380.03263 -380.03263 6.5151901e-09 1.1760457e-08 8.7215171e-09 -9.36404e-10 -380.03263 0 1046237 -380.03263 -380.03263 1.0969755e-09 2.0457933e-09 8.732256e-10 3.7190758e-10 -380.03263 0 Loop time of 0.598733 on 1 procs for 681 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.826001171 -380.032628374 -380.032628374 Force two-norm initial, final = 4.79232 3.60791e-12 Force max component initial, final = 3.07289 2.63358e-12 Final line search alpha, max atom move = 1 2.63358e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53963 | 0.53963 | 0.53963 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012142 | 0.012142 | 0.012142 | 0.0 | 2.03 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.12 Other | | 0.04612 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046237 -379.3884 -379.3884 2011.2883 2172.1557 1012.7771 2848.9321 -379.3884 0 1046300 -379.59726 -379.59726 -207.5816 -474.74837 -80.188065 -67.808373 -379.59726 0 1046400 -379.6073 -379.6073 -1.607116 -0.11524956 -1.3717182 -3.3343801 -379.6073 0 1046500 -379.60735 -379.60735 0.64747316 5.3464096 -1.2086488 -2.1953413 -379.60735 0 1046600 -379.60735 -379.60735 0.13231547 0.15379429 0.249112 -0.0059598918 -379.60735 0 1046680 -379.60735 -379.60735 2.0421157e-05 0.0031667696 0.0018381247 -0.0049436308 -379.60735 0 Loop time of 0.393844 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.388401642 -379.607350957 -379.607350957 Force two-norm initial, final = 5.2747 7.95873e-06 Force max component initial, final = 3.67061 6.37523e-06 Final line search alpha, max atom move = 1 6.37523e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35372 | 0.35372 | 0.35372 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079057 | 0.0079057 | 0.0079057 | 0.0 | 2.01 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.13 Other | | 0.03164 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046680 -379.19601 -379.19601 812.7423 279.86982 614.24308 1544.114 -379.19601 0 1046700 -379.35692 -379.35692 454.53397 88.938343 272.15217 1002.5114 -379.35692 0 1046800 -379.38624 -379.38624 -16.303074 -14.880743 -155.09251 121.06403 -379.38624 0 1046900 -379.38771 -379.38771 -0.56037303 -3.8984678 4.6564934 -2.4391447 -379.38771 0 1047000 -379.38778 -379.38778 0.28624814 0.34271723 0.19684251 0.3191847 -379.38778 0 1047100 -379.38778 -379.38778 -0.0013229632 -0.0012638726 -0.00086453674 -0.0018404802 -379.38778 0 1047200 -379.38778 -379.38778 -1.7279405e-05 -1.7649544e-05 -1.5216917e-05 -1.8971754e-05 -379.38778 0 1047300 -379.38778 -379.38778 2.6348337e-09 -3.0658238e-08 9.4083202e-08 -5.5520463e-08 -379.38778 0 1047357 -379.38778 -379.38778 -3.1704835e-09 -2.9540204e-09 -5.3326951e-09 -1.224735e-09 -379.38778 0 Loop time of 0.601916 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.196010979 -379.387775803 -379.387775803 Force two-norm initial, final = 2.9649 1.08737e-11 Force max component initial, final = 1.99511 6.8927e-12 Final line search alpha, max atom move = 1 6.8927e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54329 | 0.54329 | 0.54329 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012197 | 0.012197 | 0.012197 | 0.0 | 2.03 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.12 Other | | 0.04557 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047357 -379.22322 -379.22322 -173.12962 -581.61005 18.22845 43.992735 -379.22322 0 1047400 -379.41199 -379.41199 -17.274174 273.76844 -320.65292 -4.9380441 -379.41199 0 1047500 -379.43035 -379.43035 6.4867172 4.1036147 12.397433 2.9591035 -379.43035 0 1047600 -379.43041 -379.43041 17.063913 14.555093 19.600678 17.035969 -379.43041 0 1047700 -379.43042 -379.43042 0.67146382 1.0793432 1.9787448 -1.0436965 -379.43042 0 1047800 -379.43042 -379.43042 0.087339447 0.074546937 0.13954367 0.047927738 -379.43042 0 1047900 -379.43042 -379.43042 -0.0017491053 -0.024146548 0.018600465 0.00029876791 -379.43042 0 1048000 -379.43042 -379.43042 0.00083113389 -0.0021060947 -0.00078219023 0.0053816866 -379.43042 0 1048020 -379.43042 -379.43042 -0.0061796401 -0.0054678789 -0.0038414327 -0.0092296088 -379.43042 0 Loop time of 0.592242 on 1 procs for 663 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.223216482 -379.430415253 -379.430415253 Force two-norm initial, final = 2.06226 1.48464e-05 Force max component initial, final = 0.751619 1.19218e-05 Final line search alpha, max atom move = 1 1.19218e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53088 | 0.53088 | 0.53088 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011584 | 0.011584 | 0.011584 | 0.0 | 1.96 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.13 Other | | 0.04891 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048020 -379.47478 -379.47478 -519.63111 -1029.9905 -36.537517 -492.36532 -379.47478 0 1048100 -379.62658 -379.62658 -14.847735 44.040928 -5.4729455 -83.111188 -379.62658 0 1048200 -379.62781 -379.62781 25.034155 7.5966072 63.345507 4.1603515 -379.62781 0 1048300 -379.62796 -379.62796 -0.22124983 0.022795141 -0.67085919 -0.015685448 -379.62796 0 1048400 -379.62796 -379.62796 0.0012450947 0.20047712 0.0015757773 -0.19831761 -379.62796 0 1048500 -379.62796 -379.62796 0.00051340409 0.00040876226 0.00052418077 0.00060726924 -379.62796 0 1048600 -379.62796 -379.62796 1.4092715e-07 1.763345e-06 -3.2185652e-07 -1.0187071e-06 -379.62796 0 1048700 -379.62796 -379.62796 2.6261002e-08 5.2855034e-08 -6.664931e-09 3.2592904e-08 -379.62796 0 1048797 -379.62796 -379.62796 -6.2421103e-10 -5.0859765e-09 -6.2364016e-10 3.8369835e-09 -379.62796 0 Loop time of 0.780749 on 1 procs for 777 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.474776668 -379.627956314 -379.627956314 Force two-norm initial, final = 2.23358 8.48553e-12 Force max component initial, final = 1.3292 6.55514e-12 Final line search alpha, max atom move = 1 6.55514e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71317 | 0.71317 | 0.71317 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014005 | 0.014005 | 0.014005 | 0.0 | 1.79 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.11 Other | | 0.05257 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048797 -379.82986 -379.82986 -1493.7528 -2277.7861 -317.18407 -1886.2883 -379.82986 0 1048800 -379.86859 -379.86859 2926.33 6784.7504 -713.50043 2707.7399 -379.86859 0 1048900 -380.01213 -380.01213 30.437349 7.8220946 36.882602 46.60735 -380.01213 0 1049000 -380.01245 -380.01245 -7.1953616 -13.406557 -7.8121288 -0.36739939 -380.01245 0 1049100 -380.01245 -380.01245 -0.00114553 0.11657338 0.043202152 -0.16321213 -380.01245 0 1049200 -380.01246 -380.01246 -0.17496667 -0.15440328 -0.17369673 -0.19679999 -380.01246 0 1049261 -380.01246 -380.01246 -0.0018296317 -0.0038467816 0.011619181 -0.013261295 -380.01246 0 Loop time of 0.418869 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.829856288 -380.012455183 -380.012455183 Force two-norm initial, final = 4.13769 2.61976e-05 Force max component initial, final = 2.93472 1.70709e-05 Final line search alpha, max atom move = 1 1.70709e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37929 | 0.37929 | 0.37929 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080681 | 0.0080681 | 0.0080681 | 0.0 | 1.93 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.12 Other | | 0.03092 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049261 -380.34044 -380.34044 -1702.4476 -2242.1371 -674.50495 -2190.7008 -380.34044 0 1049300 -380.52738 -380.52738 257.01111 136.77353 186.00859 448.2512 -380.52738 0 1049400 -380.54727 -380.54727 -6.0684638 -4.5992484 1.0113531 -14.617496 -380.54727 0 1049500 -380.54789 -380.54789 -0.02322109 -0.084470414 2.5244046 -2.5095975 -380.54789 0 1049600 -380.54789 -380.54789 -0.022266139 -0.072633999 -0.041605124 0.047440707 -380.54789 0 1049700 -380.54789 -380.54789 1.9348597e-07 -6.4208423e-07 5.4212194e-07 6.8042021e-07 -380.54789 0 1049748 -380.54789 -380.54789 1.6333663e-09 3.0324078e-09 -1.45009e-10 2.0127001e-09 -380.54789 0 Loop time of 0.449863 on 1 procs for 487 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.340443801 -380.547886279 -380.547886279 Force two-norm initial, final = 4.32544 6.71506e-12 Force max component initial, final = 2.87657 3.87096e-12 Final line search alpha, max atom move = 1 3.87096e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40745 | 0.40745 | 0.40745 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087602 | 0.0087602 | 0.0087602 | 0.0 | 1.95 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.03297 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049748 -380.96773 -380.96773 -2101.7387 -2424.0456 -1035.8471 -2845.3232 -380.96773 0 1049800 -381.16449 -381.16449 -440.97814 -336.85155 -778.76255 -207.32031 -381.16449 0 1049900 -381.20617 -381.20617 14.314409 66.276841 132.9874 -156.32101 -381.20617 0 1050000 -381.20777 -381.20777 7.7489839 8.4257673 3.8000292 11.021155 -381.20777 0 1050100 -381.20779 -381.20779 0.056580064 0.34028983 -1.2053375 1.0347879 -381.20779 0 1050200 -381.20779 -381.20779 -0.00013051707 -0.00016145755 0.00036965574 -0.00059974939 -381.20779 0 1050300 -381.20779 -381.20779 5.4955138e-08 -3.1144285e-07 5.0927841e-07 -3.2970144e-08 -381.20779 0 1050400 -381.20779 -381.20779 2.5486994e-10 1.0964456e-08 -3.2995579e-08 2.2795733e-08 -381.20779 0 1050402 -381.20779 -381.20779 -5.303697e-09 -9.6278122e-09 6.7085564e-11 -6.3503646e-09 -381.20779 0 Loop time of 0.59498 on 1 procs for 654 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.967730983 -381.20779009 -381.20779009 Force two-norm initial, final = 5.06821 1.95828e-11 Force max component initial, final = 3.63011 1.21708e-11 Final line search alpha, max atom move = 1 1.21708e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53636 | 0.53636 | 0.53636 | 0.0 | 90.15 Neigh | 0.0035579 | 0.0035579 | 0.0035579 | 0.0 | 0.60 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 1.97 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.12 Other | | 0.0425 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050402 -381.68391 -381.68391 -1985.3969 -2339.7899 -1028.2913 -2588.1096 -381.68391 0 1050500 -381.87559 -381.87559 254.46679 407.90691 205.9812 149.51226 -381.87559 0 1050600 -381.89288 -381.89288 16.039213 -22.968779 12.367184 58.719233 -381.89288 0 1050700 -381.89357 -381.89357 0.096368173 1.0091828 5.3270349 -6.0471132 -381.89357 0 1050800 -381.89358 -381.89358 5.5623733 4.5376007 5.2020779 6.9474413 -381.89358 0 1050900 -381.89358 -381.89358 -0.34639266 0.028667366 -0.58741392 -0.48043143 -381.89358 0 1051000 -381.89358 -381.89358 0.0093650298 -0.13240344 0.023192797 0.13730573 -381.89358 0 1051100 -381.89358 -381.89358 0.015397487 0.02921392 0.010096408 0.0068821338 -381.89358 0 1051200 -381.89358 -381.89358 -6.1917842e-07 1.1236151e-05 -5.1920339e-06 -7.9016524e-06 -381.89358 0 1051300 -381.89358 -381.89358 3.7435699e-10 2.1029234e-08 3.5342763e-09 -2.3440439e-08 -381.89358 0 1051351 -381.89358 -381.89358 -1.6612979e-09 -4.4812553e-10 5.2312622e-10 -5.0588943e-09 -381.89358 0 Loop time of 0.927454 on 1 procs for 949 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.683906814 -381.893580889 -381.893580889 Force two-norm initial, final = 4.69766 7.45652e-12 Force max component initial, final = 3.27474 6.41026e-12 Final line search alpha, max atom move = 1 6.41026e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81055 | 0.81055 | 0.81055 | 0.0 | 87.39 Neigh | 0.028914 | 0.028914 | 0.028914 | 0.0 | 3.12 Comm | 0.017771 | 0.017771 | 0.017771 | 0.0 | 1.92 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.12 Other | | 0.06898 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051351 -382.39525 -382.39525 -2206.9804 -3249.5056 -674.30972 -2697.1259 -382.39525 0 1051400 -384.41331 -384.41331 136.75959 1899.2252 -493.44073 -995.50566 -384.41331 0 1051500 -385.0775 -385.0775 -645.39082 -566.20455 -466.98308 -902.98484 -385.0775 0 1051600 -385.08455 -385.08455 -9.5290214 -24.630672 0.82133255 -4.7777246 -385.08455 0 1051700 -385.08461 -385.08461 1.4920063 -1.9614173 0.30139326 6.1360429 -385.08461 0 1051800 -385.08462 -385.08462 0.0036379388 0.008718637 0.0070065615 -0.0048113822 -385.08462 0 1051900 -385.08462 -385.08462 3.5855754e-05 -7.9495213e-06 7.9050249e-05 3.6466535e-05 -385.08462 0 1052000 -385.08462 -385.08462 5.075797e-07 -6.9849255e-07 2.4477467e-06 -2.2651505e-07 -385.08462 0 1052094 -385.08462 -385.08462 7.3557164e-10 1.590092e-09 3.5200944e-09 -2.9034715e-09 -385.08462 0 Loop time of 0.712944 on 1 procs for 743 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.395254612 -385.084615212 -385.084615212 Force two-norm initial, final = 5.41586 6.6934e-12 Force max component initial, final = 4.08085 4.31157e-12 Final line search alpha, max atom move = 1 4.31157e-12 Iterations, force evaluations = 743 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62629 | 0.62629 | 0.62629 | 0.0 | 87.85 Neigh | 0.01945 | 0.01945 | 0.01945 | 0.0 | 2.73 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 2.10 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.04 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.11 Other | | 0.05121 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 15344 ave 15344 max 15344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15344 Ave neighs/atom = 132.276 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052094 -385.34023 -385.34023 -1866.4845 -2784.898 -828.43212 -1986.1235 -385.34023 0 1052100 -385.39463 -385.39463 -816.80367 -685.05709 -736.46963 -1028.8843 -385.39463 0 1052200 -385.41683 -385.41683 0.77219506 -0.019532367 0.88718958 1.448928 -385.41683 0 1052300 -385.41684 -385.41684 -0.014802815 -2.1904445 -0.3233524 2.4693885 -385.41684 0 1052400 -385.41684 -385.41684 0.33655907 1.1427812 0.39660824 -0.52971222 -385.41684 0 1052500 -385.41684 -385.41684 -0.0010594808 -0.031641157 -0.0092079292 0.037670644 -385.41684 0 1052563 -385.41684 -385.41684 -1.8773406e-05 -4.196332e-05 -5.5418164e-05 4.1061266e-05 -385.41684 0 Loop time of 0.427359 on 1 procs for 469 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.34022999 -385.416839079 -385.416839079 Force two-norm initial, final = 4.3944 2.06897e-07 Force max component initial, final = 3.4219 6.78368e-08 Final line search alpha, max atom move = 1 6.78368e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38822 | 0.38822 | 0.38822 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079987 | 0.0079987 | 0.0079987 | 0.0 | 1.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.11 Other | | 0.03056 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15200 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15200 Ave neighs/atom = 131.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052563 -385.57123 -385.57123 -1475.9666 -1870.0995 -479.05925 -2078.741 -385.57123 0 1052600 -385.63859 -385.63859 43.742185 48.474434 41.283741 41.46838 -385.63859 0 1052700 -385.63954 -385.63954 4.4825051 16.166626 1.3928735 -4.1119847 -385.63954 0 1052764 -385.63955 -385.63955 -0.025398657 -0.061568989 -0.0072038102 -0.0074231724 -385.63955 0 Loop time of 0.198172 on 1 procs for 201 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.571232705 -385.639552048 -385.639552048 Force two-norm initial, final = 3.56079 0.000116346 Force max component initial, final = 2.5454 7.5232e-05 Final line search alpha, max atom move = 1 7.5232e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18192 | 0.18192 | 0.18192 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034006 | 0.0034006 | 0.0034006 | 0.0 | 1.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.11 Other | | 0.01261 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15268 ave 15268 max 15268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15268 Ave neighs/atom = 131.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052764 -385.78201 -385.78201 -1333.7658 -1660.8751 -469.59662 -1870.8257 -385.78201 0 1052800 -385.8729 -385.8729 -214.25889 -361.64243 -4.2649061 -276.86933 -385.8729 0 1052900 -385.87693 -385.87693 -3.5906361 15.588881 -28.838221 2.4774317 -385.87693 0 1053000 -385.87697 -385.87697 0.1590158 0.42758645 0.096733462 -0.047272517 -385.87697 0 1053059 -385.87697 -385.87697 -5.9120432e-05 -0.00011453827 3.5433884e-05 -9.8256912e-05 -385.87697 0 Loop time of 0.334382 on 1 procs for 295 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.782011746 -385.876967775 -385.876967775 Force two-norm initial, final = 3.22895 4.7392e-07 Force max component initial, final = 2.28405 1.39415e-07 Final line search alpha, max atom move = 1 1.39415e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29321 | 0.29321 | 0.29321 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050561 | 0.0050561 | 0.0050561 | 0.0 | 1.51 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.10 Other | | 0.03575 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15276 Ave neighs/atom = 131.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053059 -386.10641 -386.10641 -1079.2569 -537.21756 -347.70048 -2352.8527 -386.10641 0 1053100 -386.27221 -386.27221 470.93264 856.14721 128.17385 428.47685 -386.27221 0 1053200 -386.28026 -386.28026 3.4402536 3.7323128 -6.92622 13.514668 -386.28026 0 1053300 -386.2803 -386.2803 -0.050760377 -0.18585148 0.04040877 -0.0068384264 -386.2803 0 1053400 -386.2803 -386.2803 -0.0075383115 -0.012177516 -0.0080286328 -0.0024087856 -386.2803 0 1053500 -386.2803 -386.2803 -3.9099401e-07 -8.5275157e-07 -2.2250243e-07 -9.7728045e-08 -386.2803 0 1053600 -386.2803 -386.2803 -1.8242936e-08 -2.3578133e-08 -3.5600368e-08 4.4496932e-09 -386.2803 0 1053646 -386.2803 -386.2803 -5.650933e-09 -1.0715076e-08 -3.5250639e-09 -2.7126589e-09 -386.2803 0 Loop time of 0.529508 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.10641449 -386.280298518 -386.280298518 Force two-norm initial, final = 3.12188 1.42038e-11 Force max component initial, final = 2.86196 1.29517e-11 Final line search alpha, max atom move = 1 1.29517e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47777 | 0.47777 | 0.47777 | 0.0 | 90.23 Neigh | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.40 Comm | 0.01089 | 0.01089 | 0.01089 | 0.0 | 2.06 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.13 Other | | 0.03797 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053646 -386.63745 -386.63745 -1430.4544 -591.82005 -463.57312 -3235.97 -386.63745 0 1053700 -386.91746 -386.91746 -69.632695 -53.336344 -353.52219 197.96045 -386.91746 0 1053800 -386.97752 -386.97752 -240.3538 -593.34816 -145.30126 17.58801 -386.97752 0 1053900 -386.97967 -386.97967 -0.024115165 0.026028612 -0.027242968 -0.07113114 -386.97967 0 1054000 -386.97967 -386.97967 -0.017229286 -0.019232334 -0.016804816 -0.015650709 -386.97967 0 1054100 -386.97967 -386.97967 -3.4728907e-06 -7.270891e-06 2.2016371e-06 -5.3494183e-06 -386.97967 0 1054182 -386.97967 -386.97967 6.0836917e-09 5.7071844e-09 5.8909167e-09 6.652974e-09 -386.97967 0 Loop time of 0.544909 on 1 procs for 536 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.637451054 -386.979670903 -386.979670903 Force two-norm initial, final = 4.19057 1.60216e-11 Force max component initial, final = 3.9144 8.08574e-12 Final line search alpha, max atom move = 1 8.08574e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47595 | 0.47595 | 0.47595 | 0.0 | 87.35 Neigh | 0.017266 | 0.017266 | 0.017266 | 0.0 | 3.17 Comm | 0.010184 | 0.010184 | 0.010184 | 0.0 | 1.87 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.10 Other | | 0.04085 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054182 -387.47901 -387.47901 -627.20151 971.08928 -332.43214 -2520.2617 -387.47901 0 1054200 -387.8896 -387.8896 519.01409 342.78064 853.39353 360.8681 -387.8896 0 1054300 -387.99212 -387.99212 -55.264021 -12.79459 -148.66295 -4.3345253 -387.99212 0 1054400 -387.99285 -387.99285 -1.5485208 -2.8841713 3.3126039 -5.0739951 -387.99285 0 1054500 -387.99286 -387.99286 -1.3761295 -1.0739899 -3.2476426 0.19324412 -387.99286 0 1054600 -387.99286 -387.99286 0.021219717 0.065999819 -0.09179694 0.089456271 -387.99286 0 1054700 -387.99286 -387.99286 0.0061708142 0.035346093 0.015269048 -0.032102699 -387.99286 0 1054800 -387.99286 -387.99286 -0.0040938142 -0.0048946111 -0.0097248228 0.0023379913 -387.99286 0 1054900 -387.99286 -387.99286 -8.9912318e-06 -1.9898543e-05 -4.2266952e-05 3.5191799e-05 -387.99286 0 1054989 -387.99286 -387.99286 3.8838825e-09 1.5369675e-09 7.0313305e-09 3.0833494e-09 -387.99286 0 Loop time of 0.867334 on 1 procs for 807 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.479009911 -387.992855825 -387.992855825 Force two-norm initial, final = 3.59787 1.03952e-11 Force max component initial, final = 3.01819 8.37967e-12 Final line search alpha, max atom move = 1 8.37967e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78017 | 0.78017 | 0.78017 | 0.0 | 89.95 Neigh | 0.013152 | 0.013152 | 0.013152 | 0.0 | 1.52 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 1.73 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.058 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15876 ave 15876 max 15876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15876 Ave neighs/atom = 136.862 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054989 -387.76151 -387.76151 354.38044 675.21136 272.23268 115.69729 -387.76151 0 1055000 -387.93846 -387.93846 -18.583839 -28.825006 -76.632991 49.706479 -387.93846 0 1055100 -387.9397 -387.9397 -0.17391296 1.0763488 0.053004736 -1.6510924 -387.9397 0 1055200 -387.9397 -387.9397 0.042359033 0.067308361 0.035665765 0.024102972 -387.9397 0 1055300 -387.9397 -387.9397 0.042784669 0.0031893009 0.11855847 0.0066062414 -387.9397 0 1055400 -387.9397 -387.9397 0.0019678402 0.014947355 0.012867546 -0.02191138 -387.9397 0 1055500 -387.9397 -387.9397 6.9601299e-06 1.6462354e-05 1.2516613e-06 3.1663742e-06 -387.9397 0 1055584 -387.9397 -387.9397 6.648293e-07 7.1826224e-07 1.8777281e-06 -6.0150246e-07 -387.9397 0 Loop time of 0.578351 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.761507306 -387.939703221 -387.939703221 Force two-norm initial, final = 1.61656 2.65802e-09 Force max component initial, final = 0.804229 2.23701e-09 Final line search alpha, max atom move = 1 2.23701e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5265 | 0.5265 | 0.5265 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010428 | 0.010428 | 0.010428 | 0.0 | 1.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.12 Other | | 0.04061 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055584 -386.13189 -386.13189 3893.0757 4491.3415 2743.3102 4444.5755 -386.13189 0 1055600 -386.51715 -386.51715 -771.28803 -2005.3789 -263.09293 -45.392218 -386.51715 0 1055700 -386.54706 -386.54706 -1.100614 -5.8832524 3.7811901 -1.1997797 -386.54706 0 1055800 -386.54706 -386.54706 0.4668419 -0.059987572 0.75939917 0.7011141 -386.54706 0 1055900 -386.54706 -386.54706 0.15530163 0.30378286 0.056933298 0.10518873 -386.54706 0 1056000 -386.54706 -386.54706 0.0011901831 0.0010902154 0.001134113 0.001346221 -386.54706 0 1056100 -386.54706 -386.54706 -2.345065e-06 -1.6701133e-06 -1.2911804e-06 -4.0739013e-06 -386.54706 0 1056175 -386.54706 -386.54706 -1.3478697e-09 5.6957772e-09 -8.6366846e-09 -1.1027018e-09 -386.54706 0 Loop time of 0.555447 on 1 procs for 591 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.131887652 -386.547064925 -386.547064925 Force two-norm initial, final = 8.44015 1.29784e-11 Force max component initial, final = 5.34976 1.03364e-11 Final line search alpha, max atom move = 1 1.03364e-11 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50439 | 0.50439 | 0.50439 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01067 | 0.01067 | 0.01067 | 0.0 | 1.92 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.13 Other | | 0.03959 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056175 -385.91622 -385.91622 2031.7722 3903.0537 801.27324 1390.9896 -385.91622 0 1056200 -385.95246 -385.95246 -22.441893 -54.100197 28.312814 -41.538297 -385.95246 0 1056300 -385.95393 -385.95393 3.0925776 -3.8797141 10.052269 3.1051781 -385.95393 0 1056400 -385.95395 -385.95395 0.011391336 -0.080963479 0.11714267 -0.0020051853 -385.95395 0 1056500 -385.95395 -385.95395 -0.00038675136 -0.00017503517 -0.00072731461 -0.00025790431 -385.95395 0 1056600 -385.95395 -385.95395 2.1614717e-08 2.7681869e-08 1.4653788e-08 2.2508495e-08 -385.95395 0 1056658 -385.95395 -385.95395 -5.6792078e-10 -5.229243e-10 1.2318113e-09 -2.4126493e-09 -385.95395 0 Loop time of 0.455792 on 1 procs for 483 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.91621519 -385.953949333 -385.953949333 Force two-norm initial, final = 5.08558 4.28807e-12 Force max component initial, final = 4.67042 2.8917e-12 Final line search alpha, max atom move = 1 2.8917e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41377 | 0.41377 | 0.41377 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087347 | 0.0087347 | 0.0087347 | 0.0 | 1.92 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.12 Other | | 0.03265 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15736 ave 15736 max 15736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15736 Ave neighs/atom = 135.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056658 -383.15336 -383.15336 6803.2586 6752.2255 2909.6517 10747.899 -383.15336 0 1056700 -384.05331 -384.05331 -1566.1249 -3068.3192 -1214.2702 -415.78533 -384.05331 0 1056800 -384.1676 -384.1676 -3.9256595 1.8127357 0.27685633 -13.866571 -384.1676 0 1056900 -384.1697 -384.1697 -0.23981365 -0.6380789 -0.14721185 0.065849795 -384.1697 0 1057000 -384.1697 -384.1697 -3.209156 2.7092467 -5.6653563 -6.6713583 -384.1697 0 1057100 -384.1697 -384.1697 -0.14265996 0.13762408 -0.49368036 -0.071923583 -384.1697 0 1057200 -384.1697 -384.1697 -0.036461215 -0.083622506 0.030133782 -0.05589492 -384.1697 0 1057300 -384.1697 -384.1697 -0.0062001507 -0.005346228 0.013829432 -0.027083656 -384.1697 0 1057379 -384.1697 -384.1697 4.3020977e-06 0.00023146826 -0.00056032038 0.00034175842 -384.1697 0 Loop time of 0.670847 on 1 procs for 721 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.153355309 -384.169704768 -384.169704768 Force two-norm initial, final = 15.9095 1.02676e-06 Force max component initial, final = 12.8898 6.80864e-07 Final line search alpha, max atom move = 1 6.80864e-07 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60477 | 0.60477 | 0.60477 | 0.0 | 90.15 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.04 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 2.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.12 Other | | 0.04822 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057379 -382.18837 -382.18837 5325.5659 3189.1954 2017.4903 10770.012 -382.18837 0 1057400 -382.80781 -382.80781 -481.94009 1367.7355 -1626.4416 -1187.1142 -382.80781 0 1057500 -383.00619 -383.00619 78.977818 -66.825645 -43.975151 347.73425 -383.00619 0 1057600 -383.15162 -383.15162 150.27975 64.493689 179.49885 206.8467 -383.15162 0 1057700 -383.16161 -383.16161 -4.9166958 0.036651257 46.755325 -61.542064 -383.16161 0 1057800 -383.16211 -383.16211 0.82101049 -7.2009413 2.3299546 7.3340182 -383.16211 0 1057900 -383.16212 -383.16212 0.054376794 0.040003202 0.072498568 0.050628612 -383.16212 0 1058000 -383.16212 -383.16212 0.00026867716 0.00064718456 -0.0001257792 0.00028462612 -383.16212 0 1058100 -383.16212 -383.16212 -1.2693226e-07 2.697308e-06 -1.0240038e-06 -2.054101e-06 -383.16212 0 1058137 -383.16212 -383.16212 -7.9225736e-10 3.0754432e-08 -8.6393507e-08 5.3262302e-08 -383.16212 0 Loop time of 0.710988 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.188368417 -383.162116341 -383.162116341 Force two-norm initial, final = 14.1368 3.74454e-10 Force max component initial, final = 13.0621 1.0661e-10 Final line search alpha, max atom move = 1 1.0661e-10 Iterations, force evaluations = 758 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61545 | 0.61545 | 0.61545 | 0.0 | 86.56 Neigh | 0.029456 | 0.029456 | 0.029456 | 0.0 | 4.14 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 2.10 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.14 Other | | 0.05 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058137 -382.24387 -382.24387 4047.1714 2596.6692 1305.9662 8238.8787 -382.24387 0 1058200 -382.53894 -382.53894 -155.35351 -314.24837 161.40795 -313.22013 -382.53894 0 1058300 -382.54514 -382.54514 31.72984 20.790281 -71.905047 146.30429 -382.54514 0 1058400 -382.54536 -382.54536 -0.9960481 -4.8149238 2.6723096 -0.84553002 -382.54536 0 1058500 -382.54536 -382.54536 0.25142863 0.26338114 0.012639667 0.47826508 -382.54536 0 1058600 -382.54536 -382.54536 0.12121283 0.1471372 0.15541883 0.061082467 -382.54536 0 1058700 -382.54536 -382.54536 -0.02252319 -0.052053712 -0.02444593 0.0089300712 -382.54536 0 1058800 -382.54536 -382.54536 0.022819185 0.065851206 0.022404117 -0.019797767 -382.54536 0 1058900 -382.54536 -382.54536 -0.00015217245 0.00041252382 -0.00028543952 -0.00058360165 -382.54536 0 1059000 -382.54536 -382.54536 -3.1925212e-08 -4.6208721e-08 -7.1547554e-08 2.198064e-08 -382.54536 0 1059043 -382.54536 -382.54536 9.3178904e-09 1.6264531e-08 5.4455926e-09 6.2435482e-09 -382.54536 0 Loop time of 0.860746 on 1 procs for 906 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.243865705 -382.545357574 -382.545357574 Force two-norm initial, final = 10.9335 2.68741e-11 Force max component initial, final = 10.1634 2.02376e-11 Final line search alpha, max atom move = 1 2.02376e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75924 | 0.75924 | 0.75924 | 0.0 | 88.21 Neigh | 0.021638 | 0.021638 | 0.021638 | 0.0 | 2.51 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 2.03 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.12 Other | | 0.06124 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059043 -382.03768 -382.03768 3365.7335 1858.4331 1446.4576 6792.3098 -382.03768 0 1059100 -382.22889 -382.22889 370.29888 263.97053 293.92563 553.00047 -382.22889 0 1059200 -382.25456 -382.25456 38.21659 16.681458 7.979517 89.988794 -382.25456 0 1059300 -382.25533 -382.25533 -8.2486904 -10.583843 -7.4847958 -6.6774326 -382.25533 0 1059400 -382.25534 -382.25534 -0.26101211 -3.3460078 -1.586364 4.1493355 -382.25534 0 1059500 -382.25535 -382.25535 -0.38478038 -0.62710963 -0.81974902 0.29251752 -382.25535 0 1059600 -382.25535 -382.25535 -0.12745626 -0.082511817 -0.19671649 -0.10314048 -382.25535 0 1059700 -382.25535 -382.25535 -0.033423244 -0.02958835 -0.026644495 -0.044036885 -382.25535 0 1059800 -382.25535 -382.25535 -0.00019863575 -0.00019012604 -0.00021772524 -0.00018805597 -382.25535 0 1059900 -382.25535 -382.25535 -3.6413821e-09 -9.685273e-09 -5.3479689e-08 5.2240816e-08 -382.25535 0 1059986 -382.25535 -382.25535 -6.867387e-09 -6.4776349e-09 -4.3587048e-09 -9.7658214e-09 -382.25535 0 Loop time of 0.875452 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.037681632 -382.255347 -382.255347 Force two-norm initial, final = 9.04443 1.59321e-11 Force max component initial, final = 8.44544 1.21376e-11 Final line search alpha, max atom move = 1 1.21376e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77696 | 0.77696 | 0.77696 | 0.0 | 88.75 Neigh | 0.016083 | 0.016083 | 0.016083 | 0.0 | 1.84 Comm | 0.017637 | 0.017637 | 0.017637 | 0.0 | 2.01 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.12 Other | | 0.06352 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 15032 ave 15032 max 15032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15032 Ave neighs/atom = 129.586 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059986 -381.97798 -381.97798 2046.4838 1376.0918 510.29552 4253.0642 -381.97798 0 1060000 -382.03191 -382.03191 151.70058 -359.88318 16.184107 798.80082 -382.03191 0 1060100 -382.07648 -382.07648 9.0680429 -4.0696612 6.1488371 25.124953 -382.07648 0 1060200 -382.07781 -382.07781 -0.85878864 6.7967922 -10.332907 0.95974878 -382.07781 0 1060300 -382.07782 -382.07782 -1.7590141 -1.2156581 -3.1985658 -0.86281844 -382.07782 0 1060400 -382.07783 -382.07783 -0.021060898 0.15298836 -0.15938554 -0.056785512 -382.07783 0 1060500 -382.07783 -382.07783 0.0090825545 0.014847273 0.0076383092 0.0047620814 -382.07783 0 1060600 -382.07783 -382.07783 -3.209857e-05 -6.1318875e-05 6.009164e-06 -4.0985998e-05 -382.07783 0 1060627 -382.07783 -382.07783 -1.8888194e-05 -3.0600893e-05 -1.7594643e-05 -8.4690466e-06 -382.07783 0 Loop time of 0.567529 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.977980322 -382.077825124 -382.077825124 Force two-norm initial, final = 5.71149 5.47642e-08 Force max component initial, final = 5.33454 3.85474e-08 Final line search alpha, max atom move = 1 3.85474e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51169 | 0.51169 | 0.51169 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01158 | 0.01158 | 0.01158 | 0.0 | 2.04 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.12 Other | | 0.04341 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060627 -381.7668 -381.7668 2285.7189 2535.0834 974.67494 3347.3982 -381.7668 0 1060700 -381.83979 -381.83979 166.59757 404.14822 -206.04169 301.68616 -381.83979 0 1060800 -381.84686 -381.84686 81.422359 129.32349 55.844814 59.098773 -381.84686 0 1060900 -381.84704 -381.84704 2.5395175 2.1283586 4.4961937 0.99400024 -381.84704 0 1061000 -381.84704 -381.84704 0.0037075549 0.0037240233 0.0041800667 0.0032185746 -381.84704 0 1061100 -381.84704 -381.84704 1.346828e-07 9.9042248e-07 -5.508624e-07 -3.5511691e-08 -381.84704 0 1061200 -381.84704 -381.84704 1.7074852e-08 2.1939042e-08 1.8091783e-08 1.1193731e-08 -381.84704 0 1061300 -381.84704 -381.84704 -1.519799e-08 -1.121414e-08 -1.755367e-08 -1.6826159e-08 -381.84704 0 1061400 -381.84704 -381.84704 1.1552035e-09 1.5128215e-09 8.4075174e-09 -6.4547282e-09 -381.84704 0 1061443 -381.84704 -381.84704 1.2274147e-09 1.0823135e-09 1.481048e-09 1.1188826e-09 -381.84704 0 Loop time of 0.733641 on 1 procs for 816 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.766802185 -381.8470438 -381.8470438 Force two-norm initial, final = 5.47822 3.16767e-12 Force max component initial, final = 4.22016 1.87673e-12 Final line search alpha, max atom move = 1 1.87673e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66231 | 0.66231 | 0.66231 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 2.06 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.12 Other | | 0.05517 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 128.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061443 -381.32951 -381.32951 2142.4136 2775.5152 1083.4577 2568.2678 -381.32951 0 1061500 -381.43512 -381.43512 -169.42847 -159.75189 -37.846338 -310.68719 -381.43512 0 1061600 -381.44151 -381.44151 5.2724337 28.861377 -8.5090221 -4.5350538 -381.44151 0 1061700 -381.44156 -381.44156 -3.1509885 -2.4303893 -4.3170535 -2.7055228 -381.44156 0 1061800 -381.44156 -381.44156 -0.11240742 0.86487691 -0.53737275 -0.66472642 -381.44156 0 1061900 -381.44156 -381.44156 -1.6115738e-05 0.00053974607 -1.8012247e-05 -0.00057008104 -381.44156 0 1061958 -381.44156 -381.44156 -0.00030512491 -0.00031778518 -0.00013542376 -0.00046216579 -381.44156 0 Loop time of 0.463133 on 1 procs for 515 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.329511136 -381.441557507 -381.441557507 Force two-norm initial, final = 5.06722 7.35122e-07 Force max component initial, final = 3.518 5.86607e-07 Final line search alpha, max atom move = 1 5.86607e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41367 | 0.41367 | 0.41367 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 2.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.13 Other | | 0.03561 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061958 -380.68798 -380.68798 2134.2122 2741.6616 1100.2083 2560.7666 -380.68798 0 1062000 -380.8478 -380.8478 -70.04179 196.15021 -299.17546 -107.10013 -380.8478 0 1062100 -380.85827 -380.85827 8.5509136 7.8687385 8.0493208 9.7346817 -380.85827 0 1062200 -380.85866 -380.85866 0.17966463 0.93885729 0.39472694 -0.79459035 -380.85866 0 1062300 -380.85867 -380.85867 0.074823482 0.094664457 0.25114067 -0.12133468 -380.85867 0 1062400 -380.85867 -380.85867 -0.00066647427 -0.00055947293 -0.0013676046 -7.2345267e-05 -380.85867 0 1062500 -380.85867 -380.85867 -4.0121594e-07 -8.1965791e-08 -3.6153236e-06 2.4936416e-06 -380.85867 0 1062600 -380.85867 -380.85867 2.1550421e-08 -1.4931389e-08 6.6459846e-08 1.3122807e-08 -380.85867 0 1062620 -380.85867 -380.85867 3.637804e-09 1.263299e-09 7.474711e-09 2.175402e-09 -380.85867 0 Loop time of 0.622219 on 1 procs for 662 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.687978712 -380.858665249 -380.858665249 Force two-norm initial, final = 5.18948 1.048e-11 Force max component initial, final = 3.49055 9.55672e-12 Final line search alpha, max atom move = 1 9.55672e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56216 | 0.56216 | 0.56216 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012736 | 0.012736 | 0.012736 | 0.0 | 2.05 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.15 Other | | 0.04627 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062620 -380.08675 -380.08675 2386.9402 2968.0334 1207.9139 2984.8733 -380.08675 0 1062700 -380.30443 -380.30443 -209.37401 -18.328441 -350.95981 -258.83379 -380.30443 0 1062800 -380.31192 -380.31192 -1.3386318 -0.59434427 -5.6194036 2.1978526 -380.31192 0 1062900 -380.31192 -380.31192 0.080573234 0.063780009 -0.086436785 0.26437648 -380.31192 0 1063000 -380.31192 -380.31192 -0.037750097 -0.053024992 -0.031068335 -0.029156963 -380.31192 0 1063100 -380.31192 -380.31192 -8.5507229e-07 -1.4115978e-06 5.3031913e-06 -6.4568104e-06 -380.31192 0 1063122 -380.31192 -380.31192 -4.0352383e-07 3.3851557e-07 -5.4085523e-07 -1.0082318e-06 -380.31192 0 Loop time of 0.443247 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.086748988 -380.311921998 -380.311921998 Force two-norm initial, final = 5.96053 1.53364e-09 Force max component initial, final = 3.81779 1.29135e-09 Final line search alpha, max atom move = 1 1.29135e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39929 | 0.39929 | 0.39929 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091281 | 0.0091281 | 0.0091281 | 0.0 | 2.06 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.03419 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063122 -379.62992 -379.62992 2022.398 2176.0643 847.98616 3043.1435 -379.62992 0 1063200 -379.84879 -379.84879 -140.86688 -194.54993 -101.88076 -126.16995 -379.84879 0 1063300 -379.85323 -379.85323 -44.435405 -36.227907 36.841903 -133.92021 -379.85323 0 1063400 -379.85346 -379.85346 -7.036327 -6.516562 -2.7408917 -11.851527 -379.85346 0 1063500 -379.85347 -379.85347 0.24654314 -0.37232478 0.66390572 0.44804849 -379.85347 0 1063600 -379.85347 -379.85347 8.0605065e-05 0.00025399719 -0.00019154858 0.00017936659 -379.85347 0 1063700 -379.85347 -379.85347 9.7208771e-08 -6.6765548e-08 2.8882091e-07 6.9570953e-08 -379.85347 0 1063800 -379.85347 -379.85347 1.6268216e-08 1.6096858e-08 1.2278715e-08 2.0429074e-08 -379.85347 0 1063830 -379.85347 -379.85347 2.7449181e-09 1.4012169e-09 2.4102145e-09 4.4233228e-09 -379.85347 0 Loop time of 0.654278 on 1 procs for 708 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.62992125 -379.853466337 -379.853466337 Force two-norm initial, final = 5.41086 7.12989e-12 Force max component initial, final = 3.90937 5.68739e-12 Final line search alpha, max atom move = 1 5.68739e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58343 | 0.58343 | 0.58343 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013013 | 0.013013 | 0.013013 | 0.0 | 1.99 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.13 Other | | 0.05689 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063830 -379.40791 -379.40791 1044.021 707.23305 545.67276 1879.157 -379.40791 0 1063900 -379.59208 -379.59208 -299.73927 64.829094 -528.27561 -435.77131 -379.59208 0 1064000 -379.60152 -379.60152 -5.9304502 -2.5833501 -5.119005 -10.088996 -379.60152 0 1064100 -379.60193 -379.60193 0.53742993 -0.31482404 2.6890818 -0.76196801 -379.60193 0 1064200 -379.60194 -379.60194 -0.11458855 -0.055913997 -0.1630456 -0.12480604 -379.60194 0 1064300 -379.60194 -379.60194 -0.00037985602 0.001334949 -0.0011395699 -0.0013349471 -379.60194 0 1064400 -379.60194 -379.60194 -1.8779224e-05 -3.720174e-05 9.7359935e-06 -2.8871926e-05 -379.60194 0 1064500 -379.60194 -379.60194 -5.2618726e-07 3.040387e-07 -5.1673825e-07 -1.3658622e-06 -379.60194 0 1064584 -379.60194 -379.60194 2.6579887e-09 1.3779722e-09 -3.1117133e-09 9.7077072e-09 -379.60194 0 Loop time of 0.673188 on 1 procs for 754 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.40790956 -379.601939677 -379.601939677 Force two-norm initial, final = 3.4122 1.7678e-11 Force max component initial, final = 2.42275 1.2519e-11 Final line search alpha, max atom move = 1 1.2519e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.607 | 0.607 | 0.607 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 2.09 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.13 Other | | 0.05111 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064584 -379.35885 -379.35885 100.58915 -430.82601 73.498902 659.09455 -379.35885 0 1064600 -379.5274 -379.5274 45.050988 77.38613 -83.947688 141.71452 -379.5274 0 1064700 -379.56305 -379.56305 8.7942756 18.097076 -48.315434 56.601185 -379.56305 0 1064800 -379.5641 -379.5641 4.8303375 4.3353159 4.7051359 5.4505606 -379.5641 0 1064900 -379.56421 -379.56421 0.98217458 1.3018016 0.0094485218 1.6352736 -379.56421 0 1065000 -379.56421 -379.56421 0.19224678 0.25251937 0.18157761 0.14264336 -379.56421 0 1065063 -379.56421 -379.56421 -0.016697224 -0.015233235 0.0097872761 -0.044645712 -379.56421 0 Loop time of 0.425366 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.358848406 -379.56421296 -379.56421296 Force two-norm initial, final = 2.26425 6.67905e-05 Force max component initial, final = 0.850521 5.75789e-05 Final line search alpha, max atom move = 1 5.75789e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3834 | 0.3834 | 0.3834 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088761 | 0.0088761 | 0.0088761 | 0.0 | 2.09 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.13 Other | | 0.03243 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065063 -379.54824 -379.54824 -523.7823 -920.12938 -274.14147 -377.07605 -379.54824 0 1065100 -379.70737 -379.70737 131.93233 423.01417 71.001059 -98.218235 -379.70737 0 1065200 -379.71243 -379.71243 14.107782 20.310214 -8.2466896 30.259823 -379.71243 0 1065300 -379.71253 -379.71253 -0.15786919 -3.7875965 2.1866149 1.127374 -379.71253 0 1065400 -379.71253 -379.71253 -0.42065598 -0.14208493 -0.84290084 -0.27698216 -379.71253 0 1065500 -379.71253 -379.71253 -7.3984915e-05 0.00099894418 -0.0029495939 0.001728695 -379.71253 0 1065520 -379.71253 -379.71253 3.4425041e-05 6.3676532e-05 -1.0533147e-05 5.0131738e-05 -379.71253 0 Loop time of 0.405142 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.548238277 -379.712530425 -379.712530425 Force two-norm initial, final = 2.22909 3.44719e-07 Force max component initial, final = 1.1872 8.78171e-08 Final line search alpha, max atom move = 1 8.78171e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36595 | 0.36595 | 0.36595 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082154 | 0.0082154 | 0.0082154 | 0.0 | 2.03 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.13 Other | | 0.03035 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065520 -379.85979 -379.85979 -1403.7408 -2194.3093 -489.90979 -1527.0032 -379.85979 0 1065600 -380.03626 -380.03626 -8.741968 -17.89064 -1.8688591 -6.4664053 -380.03626 0 1065700 -380.03657 -380.03657 7.3583463 3.5735124 8.839904 9.6616225 -380.03657 0 1065800 -380.03657 -380.03657 -0.21873397 -1.1334605 0.093497991 0.38376058 -380.03657 0 1065900 -380.03657 -380.03657 0.0016265426 0.0012385339 -0.0069448464 0.01058594 -380.03657 0 1066000 -380.03657 -380.03657 1.3169751e-05 1.3775344e-05 2.0539084e-05 5.1948268e-06 -380.03657 0 1066100 -380.03657 -380.03657 2.2256911e-08 3.7253748e-08 1.6998077e-08 1.2518908e-08 -380.03657 0 1066124 -380.03657 -380.03657 -2.2171276e-10 -1.0562893e-08 5.7582242e-09 4.139531e-09 -380.03657 0 Loop time of 0.555517 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.859787258 -380.036574525 -380.036574525 Force two-norm initial, final = 3.86017 2.27313e-11 Force max component initial, final = 2.82875 1.3588e-11 Final line search alpha, max atom move = 1 1.3588e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50263 | 0.50263 | 0.50263 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010769 | 0.010769 | 0.010769 | 0.0 | 1.94 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.12 Other | | 0.04134 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066124 -380.28893 -380.28893 -1420.6263 -1744.772 -775.66437 -1741.4426 -380.28893 0 1066200 -380.46837 -380.46837 10.765906 12.686366 46.800182 -27.18883 -380.46837 0 1066300 -380.47422 -380.47422 0.77657722 16.003868 -13.637879 -0.03625751 -380.47422 0 1066400 -380.47422 -380.47422 0.26304845 0.10612533 0.29186195 0.39115807 -380.47422 0 1066500 -380.47422 -380.47422 -0.0091381118 -0.030982811 -0.073324581 0.076893056 -380.47422 0 1066600 -380.47422 -380.47422 -0.0024139826 -0.0036276011 -0.0011826768 -0.00243167 -380.47422 0 1066684 -380.47422 -380.47422 -1.3806834e-05 -1.8132669e-05 -1.5219909e-05 -8.0679247e-06 -380.47422 0 Loop time of 0.503686 on 1 procs for 560 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.288930692 -380.474219025 -380.474219025 Force two-norm initial, final = 3.58208 3.33857e-08 Force max component initial, final = 2.24189 2.3198e-08 Final line search alpha, max atom move = 1 2.3198e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45457 | 0.45457 | 0.45457 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 2.03 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.14 Other | | 0.03807 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066684 -380.81792 -380.81792 -1812.5478 -2388.6249 -907.72405 -2141.2946 -380.81792 0 1066700 -380.97599 -380.97599 -121.50084 57.920002 -421.60082 -0.82169013 -380.97599 0 1066800 -381.03019 -381.03019 -45.714218 114.82671 -151.56156 -100.4078 -381.03019 0 1066900 -381.03712 -381.03712 -13.192025 -17.850592 -7.780964 -13.94452 -381.03712 0 1067000 -381.03713 -381.03713 0.065328013 0.039441528 0.056050328 0.10049218 -381.03713 0 1067100 -381.03713 -381.03713 -0.000389165 -0.00050102668 0.00054156398 -0.0012080323 -381.03713 0 1067200 -381.03713 -381.03713 -2.3152457e-06 -2.4122951e-06 -1.1886696e-05 7.353254e-06 -381.03713 0 1067265 -381.03713 -381.03713 -4.2863369e-07 -3.5707225e-07 -4.351947e-07 -4.9363413e-07 -381.03713 0 Loop time of 0.550185 on 1 procs for 581 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.817917789 -381.037126605 -381.037126605 Force two-norm initial, final = 4.4171 9.75522e-10 Force max component initial, final = 3.05438 6.31144e-10 Final line search alpha, max atom move = 1 6.31144e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48754 | 0.48754 | 0.48754 | 0.0 | 88.61 Neigh | 0.010764 | 0.010764 | 0.010764 | 0.0 | 1.96 Comm | 0.010878 | 0.010878 | 0.010878 | 0.0 | 1.98 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.13 Other | | 0.04017 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067265 -381.45348 -381.45348 -1896.0882 -2506.224 -1054.2309 -2127.8097 -381.45348 0 1067300 -381.64611 -381.64611 -332.48649 -1133.8208 26.637981 109.7234 -381.64611 0 1067400 -381.66562 -381.66562 -14.082694 -9.0146086 -30.323346 -2.9101265 -381.66562 0 1067500 -381.66572 -381.66572 0.53172875 0.87177961 1.1770818 -0.45367519 -381.66572 0 1067600 -381.66572 -381.66572 -0.79518034 -1.0162412 -0.24804658 -1.1212532 -381.66572 0 1067700 -381.66572 -381.66572 0.17834739 0.06443157 0.28022996 0.19038064 -381.66572 0 1067751 -381.66572 -381.66572 -0.02503924 -0.018723026 0.027811046 -0.084205739 -381.66572 0 Loop time of 0.431071 on 1 procs for 486 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.453484478 -381.665718649 -381.665718649 Force two-norm initial, final = 4.48693 0.000122522 Force max component initial, final = 3.18148 0.000106848 Final line search alpha, max atom move = 1 0.000106848 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38994 | 0.38994 | 0.38994 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084443 | 0.0084443 | 0.0084443 | 0.0 | 1.96 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.14 Other | | 0.03198 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067751 -381.98737 -381.98737 -2091.5197 -2822.8716 -1259.2224 -2192.4651 -381.98737 0 1067800 -384.03568 -384.03568 -363.30243 -243.45478 -1217.5059 371.05341 -384.03568 0 1067900 -384.86814 -384.86814 -669.25634 -418.82283 -585.04816 -1003.898 -384.86814 0 1068000 -384.87922 -384.87922 0.74017673 3.8950279 -12.280104 10.605606 -384.87922 0 1068100 -384.87947 -384.87947 -2.8009376 -0.31882501 -6.7358789 -1.3481089 -384.87947 0 1068200 -384.87947 -384.87947 0.027535572 0.047315232 0.019293593 0.015997891 -384.87947 0 1068270 -384.87947 -384.87947 -6.1517269e-05 0.00020273294 -0.00078684811 0.00039956336 -384.87947 0 Loop time of 0.493079 on 1 procs for 519 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.987371677 -384.879473001 -384.879473001 Force two-norm initial, final = 4.83533 1.19356e-06 Force max component initial, final = 3.56489 9.66737e-07 Final line search alpha, max atom move = 1 9.66737e-07 Iterations, force evaluations = 519 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42137 | 0.42137 | 0.42137 | 0.0 | 85.46 Neigh | 0.025813 | 0.025813 | 0.025813 | 0.0 | 5.24 Comm | 0.01056 | 0.01056 | 0.01056 | 0.0 | 2.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.11 Other | | 0.03466 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068270 -385.08384 -385.08384 -1592.4029 -2184.254 -1171.3098 -1421.6449 -385.08384 0 1068300 -385.14207 -385.14207 0.85030096 -40.859855 43.784413 -0.3736548 -385.14207 0 1068400 -385.14443 -385.14443 -0.87025519 -0.40824681 -3.1405287 0.93800991 -385.14443 0 1068500 -385.14446 -385.14446 0.092470556 0.074171137 0.10110034 0.10214019 -385.14446 0 1068600 -385.14446 -385.14446 3.4126517e-05 -4.8970254e-05 2.4139571e-05 0.00012721024 -385.14446 0 1068700 -385.14446 -385.14446 -6.5260499e-09 -1.7249752e-08 -2.2732528e-08 2.040413e-08 -385.14446 0 1068752 -385.14446 -385.14446 -2.849429e-09 -6.360327e-09 -8.6029515e-10 -1.3276648e-09 -385.14446 0 Loop time of 0.437137 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.083836511 -385.144456558 -385.144456558 Force two-norm initial, final = 3.597 9.82856e-12 Force max component initial, final = 2.69086 7.83057e-12 Final line search alpha, max atom move = 1 7.83057e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39655 | 0.39655 | 0.39655 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084915 | 0.0084915 | 0.0084915 | 0.0 | 1.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.12 Other | | 0.03146 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15164 ave 15164 max 15164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15164 Ave neighs/atom = 130.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068752 -385.22747 -385.22747 -1410.8725 -1730.4305 -795.53655 -1706.6505 -385.22747 0 1068800 -385.27982 -385.27982 -173.16748 -272.2846 -153.46714 -93.750689 -385.27982 0 1068900 -385.28091 -385.28091 1.0501912 -5.0964643 8.4841328 -0.23709489 -385.28091 0 1069000 -385.28092 -385.28092 0.18462477 0.42204209 -0.092347179 0.22417941 -385.28092 0 1069100 -385.28092 -385.28092 0.0772924 0.17915577 -0.11813819 0.17085962 -385.28092 0 1069200 -385.28092 -385.28092 0.00018457061 0.00020881667 0.00018031509 0.00016458008 -385.28092 0 1069300 -385.28092 -385.28092 -2.925239e-09 3.0435597e-08 -2.448794e-08 -1.4723374e-08 -385.28092 0 1069400 -385.28092 -385.28092 -6.9578503e-09 -7.1083405e-09 -1.2433445e-09 -1.2521866e-08 -385.28092 0 1069405 -385.28092 -385.28092 3.9993313e-09 3.1333184e-09 9.7043194e-09 -8.3964387e-10 -385.28092 0 Loop time of 0.607867 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.227468275 -385.280916181 -385.280916181 Force two-norm initial, final = 3.21957 1.27595e-11 Force max component initial, final = 2.12713 1.18991e-11 Final line search alpha, max atom move = 1 1.18991e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54691 | 0.54691 | 0.54691 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 2.03 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.13 Other | | 0.04766 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15164 ave 15164 max 15164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15164 Ave neighs/atom = 130.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069405 -385.33755 -385.33755 -865.59894 -834.44898 -435.15423 -1327.1936 -385.33755 0 1069500 -385.39397 -385.39397 11.858385 12.098047 16.111286 7.3658217 -385.39397 0 1069600 -385.39401 -385.39401 -0.1564092 -0.0003693088 -0.61964386 0.15078558 -385.39401 0 1069700 -385.39401 -385.39401 0.012197963 0.0089404469 0.013836296 0.013817147 -385.39401 0 1069800 -385.39401 -385.39401 2.2099536e-07 2.3660216e-08 2.1816239e-09 6.3714425e-07 -385.39401 0 1069887 -385.39401 -385.39401 1.875499e-09 2.9691554e-09 2.538391e-10 2.4035026e-09 -385.39401 0 Loop time of 0.44741 on 1 procs for 482 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.337552597 -385.394005611 -385.394005611 Force two-norm initial, final = 2.11181 6.54652e-12 Force max component initial, final = 1.62748 3.63192e-12 Final line search alpha, max atom move = 1 3.63192e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40518 | 0.40518 | 0.40518 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088227 | 0.0088227 | 0.0088227 | 0.0 | 1.97 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.03279 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069887 -385.50724 -385.50724 -703.75805 -34.353345 -372.62554 -1704.2953 -385.50724 0 1069900 -385.57953 -385.57953 4.0498437 43.622713 76.847051 -108.32023 -385.57953 0 1070000 -385.61321 -385.61321 1.2098627 2.4369071 1.3035685 -0.11088734 -385.61321 0 1070100 -385.61356 -385.61356 7.3137881 3.9202353 7.3115454 10.709583 -385.61356 0 1070200 -385.61357 -385.61357 2.4892632 2.8214404 1.6787187 2.9676305 -385.61357 0 1070300 -385.61357 -385.61357 -0.24434919 -0.72896852 -0.57330062 0.56922157 -385.61357 0 1070400 -385.61357 -385.61357 -0.054022924 -0.084280246 -0.025838554 -0.051949974 -385.61357 0 1070500 -385.61357 -385.61357 0.0011723255 0.00015699569 0.0047646429 -0.0014046622 -385.61357 0 1070527 -385.61357 -385.61357 -0.00074276856 -0.0018730445 -0.0012756751 0.00092041395 -385.61357 0 Loop time of 0.600353 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.507241645 -385.613569199 -385.613569199 Force two-norm initial, final = 2.26503 2.98764e-06 Force max component initial, final = 2.08431 2.27576e-06 Final line search alpha, max atom move = 1 2.27576e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54268 | 0.54268 | 0.54268 | 0.0 | 90.39 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.07 Comm | 0.011739 | 0.011739 | 0.011739 | 0.0 | 1.96 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.13 Other | | 0.04461 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070527 -385.86745 -385.86745 -1126.2405 73.725097 -388.64315 -3063.8034 -385.86745 0 1070600 -386.11365 -386.11365 -55.24256 -102.34476 31.931364 -95.314288 -386.11365 0 1070700 -386.11632 -386.11632 1.5944051 12.576275 -9.6620977 1.8690377 -386.11632 0 1070800 -386.11634 -386.11634 -0.078737423 -0.15645936 0.12240014 -0.20215304 -386.11634 0 1070900 -386.11635 -386.11635 0.00089186819 0.0007279998 0.0026454385 -0.00069783378 -386.11635 0 1070984 -386.11635 -386.11635 -1.4243544e-09 -8.2051153e-09 -4.3402023e-09 8.2722544e-09 -386.11635 0 Loop time of 0.45492 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.867445554 -386.116345115 -386.116345115 Force two-norm initial, final = 3.89247 1.82205e-11 Force max component initial, final = 3.7278 1.00976e-11 Final line search alpha, max atom move = 1 1.00976e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39049 | 0.39049 | 0.39049 | 0.0 | 85.84 Neigh | 0.022551 | 0.022551 | 0.022551 | 0.0 | 4.96 Comm | 0.0095503 | 0.0095503 | 0.0095503 | 0.0 | 2.10 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.12 Other | | 0.03172 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070984 -386.30067 -386.30067 -479.78941 2054.9665 -268.50208 -3225.8326 -386.30067 0 1071000 -386.68438 -386.68438 -257.35701 -498.29097 -263.14709 -10.632962 -386.68438 0 1071100 -387.01233 -387.01233 59.321756 41.585679 -449.59957 585.97916 -387.01233 0 1071200 -387.02433 -387.02433 -6.9542119 -9.5954467 0.93321194 -12.200401 -387.02433 0 1071300 -387.02435 -387.02435 0.084773774 0.10946059 0.071938933 0.072921803 -387.02435 0 1071400 -387.02435 -387.02435 -0.017421904 -0.017147419 -0.0087948278 -0.026323466 -387.02435 0 1071500 -387.02435 -387.02435 -0.00061485577 -0.0006588227 -0.00041249028 -0.00077325434 -387.02435 0 1071529 -387.02435 -387.02435 1.468981e-05 1.5227272e-05 1.5918329e-05 1.2923829e-05 -387.02435 0 Loop time of 0.509208 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.300670082 -387.024346424 -387.024346424 Force two-norm initial, final = 4.78641 3.49294e-08 Force max component initial, final = 3.89936 1.90134e-08 Final line search alpha, max atom move = 1 1.90134e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45768 | 0.45768 | 0.45768 | 0.0 | 89.88 Neigh | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.08 Comm | 0.0098052 | 0.0098052 | 0.0098052 | 0.0 | 1.93 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.04055 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 15820 ave 15820 max 15820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15820 Ave neighs/atom = 136.379 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071529 -387.16861 -387.16861 86.490556 1587.5215 136.63858 -1464.6884 -387.16861 0 1071600 -387.48793 -387.48793 -4.0687036 -2.7177954 15.788198 -25.276514 -387.48793 0 1071700 -387.48798 -387.48798 0.095804077 -0.36548756 0.092822469 0.56007732 -387.48798 0 1071800 -387.48798 -387.48798 0.02467427 0.30125499 -0.31875595 0.091523766 -387.48798 0 1071900 -387.48798 -387.48798 0.003477826 -0.0044128087 0.009739507 0.0051067797 -387.48798 0 1072000 -387.48798 -387.48798 -2.6015235e-09 -2.588004e-09 -3.5719407e-09 -1.6446259e-09 -387.48798 0 1072100 -387.48798 -387.48798 -1.4117237e-09 -1.0417654e-09 1.2246715e-09 -4.4180771e-09 -387.48798 0 1072114 -387.48798 -387.48798 1.7124154e-09 3.3817079e-09 3.6695197e-10 1.3885864e-09 -387.48798 0 Loop time of 0.547333 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.168605619 -387.487981125 -387.487981125 Force two-norm initial, final = 3.08618 4.64646e-12 Force max component initial, final = 1.89658 4.02765e-12 Final line search alpha, max atom move = 1 4.02765e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49359 | 0.49359 | 0.49359 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010999 | 0.010999 | 0.010999 | 0.0 | 2.01 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.12 Other | | 0.04196 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 135.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072114 -385.95865 -385.95865 2883.3892 3920.8204 1104.7199 3624.6273 -385.95865 0 1072200 -386.38157 -386.38157 28.619427 75.813007 23.059478 -13.014205 -386.38157 0 1072300 -386.3821 -386.3821 -0.80117969 -0.57101849 -0.32135334 -1.5111673 -386.3821 0 1072400 -386.38211 -386.38211 -0.12830018 -0.14567861 -0.15534498 -0.083876945 -386.38211 0 1072500 -386.38211 -386.38211 0.13097791 -0.06567764 0.035964439 0.42264694 -386.38211 0 1072600 -386.38211 -386.38211 0.019265352 0.0086513406 0.011535021 0.037609695 -386.38211 0 1072700 -386.38211 -386.38211 0.014591029 0.058153552 -0.040321416 0.02594095 -386.38211 0 1072800 -386.38211 -386.38211 0.0045049415 0.0058568726 0.00022074545 0.0074372063 -386.38211 0 1072900 -386.38211 -386.38211 3.4650312e-05 9.2953656e-05 -9.6202459e-06 2.0617524e-05 -386.38211 0 1073000 -386.38211 -386.38211 -1.3488964e-10 -5.4185862e-09 3.4057181e-09 1.6081991e-09 -386.38211 0 1073001 -386.38211 -386.38211 8.0524303e-10 9.9784649e-10 5.0586513e-10 9.1201746e-10 -386.38211 0 Loop time of 0.845388 on 1 procs for 887 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.958654517 -386.382105866 -386.382105866 Force two-norm initial, final = 6.79756 2.54188e-12 Force max component initial, final = 4.67874 1.1969e-12 Final line search alpha, max atom move = 1 1.1969e-12 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77038 | 0.77038 | 0.77038 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015542 | 0.015542 | 0.015542 | 0.0 | 1.84 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.12 Other | | 0.05827 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15788 ave 15788 max 15788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15788 Ave neighs/atom = 136.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073001 -383.70077 -383.70077 6507.3187 7449.76 2604.3314 9467.8647 -383.70077 0 1073100 -384.57947 -384.57947 -4.6218837 83.78459 -216.59604 118.9458 -384.57947 0 1073200 -384.58298 -384.58298 4.9690204 13.858828 2.8297787 -1.7815454 -384.58298 0 1073300 -384.583 -384.583 -0.012844378 -0.035917027 -0.015165352 0.012549245 -384.583 0 1073388 -384.583 -384.583 -4.6437906e-05 -3.0016778e-05 -0.00013932603 3.0029095e-05 -384.583 0 Loop time of 0.37044 on 1 procs for 387 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.700769946 -384.583000177 -384.583000177 Force two-norm initial, final = 15.0588 1.86524e-07 Force max component initial, final = 11.3376 1.68674e-07 Final line search alpha, max atom move = 1 1.68674e-07 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33324 | 0.33324 | 0.33324 | 0.0 | 89.96 Neigh | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 0.73 Comm | 0.0073755 | 0.0073755 | 0.0073755 | 0.0 | 1.99 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.13 Other | | 0.02656 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15508 ave 15508 max 15508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15508 Ave neighs/atom = 133.69 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073388 -382.30955 -382.30955 5913.4039 4388.53 2003.5594 11348.123 -382.30955 0 1073400 -382.97556 -382.97556 -582.76991 -279.99094 -283.53526 -1184.7835 -382.97556 0 1073500 -383.28626 -383.28626 -1074.0029 -1000.6989 -789.19142 -1432.1183 -383.28626 0 1073600 -383.38024 -383.38024 -31.335042 -30.172012 -65.483555 1.6504394 -383.38024 0 1073700 -383.38464 -383.38464 -14.14829 -32.535866 -2.5356304 -7.3733741 -383.38464 0 1073800 -383.38466 -383.38466 0.74183044 0.17280868 0.72620232 1.3264803 -383.38466 0 1073900 -383.38466 -383.38466 0.12369397 0.042335612 0.2509717 0.077774584 -383.38466 0 1074000 -383.38466 -383.38466 0.13372882 0.12233793 0.34415594 -0.065307396 -383.38466 0 1074100 -383.38466 -383.38466 -0.090759808 -0.05976235 -0.097832313 -0.11468476 -383.38466 0 1074200 -383.38466 -383.38466 -0.00015258913 -0.00029781993 -0.0002116507 5.1703231e-05 -383.38466 0 1074242 -383.38466 -383.38466 4.3670548e-06 -1.6939124e-05 2.3709998e-05 6.33029e-06 -383.38466 0 Loop time of 0.802249 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.309551114 -383.384657897 -383.384657897 Force two-norm initial, final = 15.2346 7.41606e-08 Force max component initial, final = 13.7193 2.92068e-08 Final line search alpha, max atom move = 1 2.92068e-08 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71192 | 0.71192 | 0.71192 | 0.0 | 88.74 Neigh | 0.016155 | 0.016155 | 0.016155 | 0.0 | 2.01 Comm | 0.016146 | 0.016146 | 0.016146 | 0.0 | 2.01 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.12 Other | | 0.05685 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074242 -382.33645 -382.33645 4062.2762 2370.6413 1247.5735 8568.6139 -382.33645 0 1074300 -382.65371 -382.65371 -120.47661 -487.58337 -96.65933 222.81287 -382.65371 0 1074400 -382.66031 -382.66031 -30.658328 3.8300059 -44.276078 -51.528913 -382.66031 0 1074500 -382.66071 -382.66071 -0.85605824 2.5530851 1.991144 -7.1124038 -382.66071 0 1074600 -382.66073 -382.66073 -0.03658787 0.44767568 -0.1659536 -0.39148569 -382.66073 0 1074700 -382.66073 -382.66073 0.01428641 0.016755621 0.0071246433 0.018978966 -382.66073 0 1074747 -382.66073 -382.66073 0.0008649712 0.0017833938 -0.00070187269 0.0015133925 -382.66073 0 Loop time of 0.482856 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.336453776 -382.660726817 -382.660726817 Force two-norm initial, final = 11.2065 3.95173e-06 Force max component initial, final = 10.5457 2.21411e-06 Final line search alpha, max atom move = 1 2.21411e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41606 | 0.41606 | 0.41606 | 0.0 | 86.17 Neigh | 0.017896 | 0.017896 | 0.017896 | 0.0 | 3.71 Comm | 0.01028 | 0.01028 | 0.01028 | 0.0 | 2.13 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.12 Other | | 0.03795 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15012 ave 15012 max 15012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15012 Ave neighs/atom = 129.414 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074747 -382.0261 -382.0261 3846.5598 2238.835 1562.0557 7738.7885 -382.0261 0 1074800 -382.27793 -382.27793 -14.69411 -30.445403 16.890552 -30.52748 -382.27793 0 1074900 -382.28346 -382.28346 -12.717934 -2.9506273 -28.81951 -6.3836643 -382.28346 0 1075000 -382.28364 -382.28364 -5.1496371 -7.7812593 -5.78024 -1.887412 -382.28364 0 1075100 -382.28365 -382.28365 5.2416539 3.3645914 1.5212982 10.839072 -382.28365 0 1075200 -382.28365 -382.28365 0.00076570667 -0.014414258 -0.0025293649 0.019240743 -382.28365 0 1075300 -382.28365 -382.28365 -0.013343903 -0.038224396 -0.019642276 0.017834964 -382.28365 0 1075400 -382.28365 -382.28365 -0.016355135 -0.035868756 -0.035729591 0.022532941 -382.28365 0 1075500 -382.28365 -382.28365 0.00070116869 0.0019920871 -0.0089655816 0.0090770005 -382.28365 0 1075600 -382.28365 -382.28365 2.1923614e-06 -1.0960792e-05 4.3829934e-06 1.3154883e-05 -382.28365 0 1075700 -382.28365 -382.28365 2.0533061e-06 3.7369996e-06 -6.1336283e-06 8.556547e-06 -382.28365 0 1075800 -382.28365 -382.28365 -1.153266e-08 1.5512776e-08 -3.0938439e-08 -1.9172317e-08 -382.28365 0 1075863 -382.28365 -382.28365 -3.3443812e-09 -1.2064318e-08 1.6910962e-08 -1.4879788e-08 -382.28365 0 Loop time of 1.04452 on 1 procs for 1116 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.026095458 -382.283653256 -382.283653256 Force two-norm initial, final = 10.2899 4.23476e-11 Force max component initial, final = 9.59947 2.11526e-11 Final line search alpha, max atom move = 1 2.11526e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92062 | 0.92062 | 0.92062 | 0.0 | 88.14 Neigh | 0.017282 | 0.017282 | 0.017282 | 0.0 | 1.65 Comm | 0.021344 | 0.021344 | 0.021344 | 0.0 | 2.04 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.12 Other | | 0.08382 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 15020 ave 15020 max 15020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15020 Ave neighs/atom = 129.483 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075863 -381.91734 -381.91734 2734.2331 1715.5139 1073.5362 5413.6493 -381.91734 0 1075900 -382.06858 -382.06858 -939.8667 -612.86141 -807.26856 -1399.4701 -382.06858 0 1076000 -382.08687 -382.08687 -57.927072 -112.77759 -33.737644 -27.265978 -382.08687 0 1076100 -382.08803 -382.08803 -29.52451 -31.143839 -19.839768 -37.589923 -382.08803 0 1076200 -382.08812 -382.08812 -0.019956485 0.020174977 -0.18126466 0.10122023 -382.08812 0 1076300 -382.08812 -382.08812 0.00022486507 0.00032199342 0.00017785491 0.00017474688 -382.08812 0 1076357 -382.08812 -382.08812 -3.667567e-06 5.1912814e-06 -7.2082914e-06 -8.9856909e-06 -382.08812 0 Loop time of 0.467861 on 1 procs for 494 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.917343122 -382.088123373 -382.088123373 Force two-norm initial, final = 7.3022 1.69522e-08 Force max component initial, final = 6.77104 1.12442e-08 Final line search alpha, max atom move = 1 1.12442e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40844 | 0.40844 | 0.40844 | 0.0 | 87.30 Neigh | 0.014971 | 0.014971 | 0.014971 | 0.0 | 3.20 Comm | 0.011091 | 0.011091 | 0.011091 | 0.0 | 2.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.11 Other | | 0.03276 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238 ave 2238 max 2238 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076357 -381.78315 -381.78315 2567.0324 2995.3238 859.81881 3845.9547 -381.78315 0 1076400 -381.86426 -381.86426 260.66793 472.66737 331.88691 -22.550483 -381.86426 0 1076500 -381.87764 -381.87764 14.423895 18.217362 20.69214 4.3621836 -381.87764 0 1076600 -381.87768 -381.87768 2.4078818 -0.80123986 4.8599507 3.1649347 -381.87768 0 1076700 -381.8777 -381.8777 4.3412 3.8457648 9.2355871 -0.057751978 -381.8777 0 1076800 -381.87772 -381.87772 0.83542549 0.44147472 0.96958261 1.0952191 -381.87772 0 1076900 -381.87772 -381.87772 0.3866558 0.26501823 0.47139393 0.42355526 -381.87772 0 1077000 -381.87772 -381.87772 0.33342769 0.53571639 0.078236625 0.38633007 -381.87772 0 1077100 -381.87772 -381.87772 0.30462476 0.34088139 0.27044026 0.30255262 -381.87772 0 1077200 -381.87772 -381.87772 -3.0205477e-05 -2.6385541e-05 -2.8397477e-05 -3.5833411e-05 -381.87772 0 1077289 -381.87772 -381.87772 6.1445096e-10 -2.2879437e-08 1.4976393e-09 2.3225151e-08 -381.87772 0 Loop time of 0.799452 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.78314567 -381.877719008 -381.877719008 Force two-norm initial, final = 6.28335 6.04756e-11 Force max component initial, final = 4.84499 2.93058e-11 Final line search alpha, max atom move = 1 2.93058e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72328 | 0.72328 | 0.72328 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015791 | 0.015791 | 0.015791 | 0.0 | 1.98 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.12 Other | | 0.05925 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077289 -381.38989 -381.38989 1998.7387 2563.4768 867.5534 2565.1858 -381.38989 0 1077300 -381.45151 -381.45151 -155.73163 -177.61952 -168.47769 -121.0977 -381.45151 0 1077400 -381.49717 -381.49717 -50.055542 -127.27412 -55.158459 32.265953 -381.49717 0 1077500 -381.49886 -381.49886 -0.056925759 -0.35271021 -0.45470578 0.63663871 -381.49886 0 1077600 -381.49889 -381.49889 -0.045283539 0.41128676 -0.3263117 -0.22082568 -381.49889 0 1077700 -381.49889 -381.49889 -0.0011448622 -0.0027360165 -0.0037979942 0.0030994241 -381.49889 0 1077800 -381.49889 -381.49889 -6.5226855e-05 -3.0172382e-06 -0.00023041676 3.7753433e-05 -381.49889 0 1077900 -381.49889 -381.49889 5.2632792e-06 1.9149514e-05 -4.1540126e-05 3.818045e-05 -381.49889 0 1078000 -381.49889 -381.49889 -5.7066708e-10 4.5927095e-09 2.5209216e-09 -8.8256323e-09 -381.49889 0 1078037 -381.49889 -381.49889 8.0863478e-08 -5.5507015e-09 5.9516194e-08 1.8862494e-07 -381.49889 0 Loop time of 0.631966 on 1 procs for 748 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.389894457 -381.498893306 -381.498893306 Force two-norm initial, final = 4.7899 2.5153e-10 Force max component initial, final = 3.25023 2.3932e-10 Final line search alpha, max atom move = 1 2.3932e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5682 | 0.5682 | 0.5682 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 2.04 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.12 Other | | 0.05003 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078037 -380.78519 -380.78519 2284.4141 2993.5777 1132.2618 2727.4027 -380.78519 0 1078100 -380.94068 -380.94068 -51.920729 -14.413484 63.078423 -204.42713 -380.94068 0 1078200 -380.94331 -380.94331 0.38438107 0.46776286 -1.4084702 2.0938505 -380.94331 0 1078300 -380.94333 -380.94333 0.010398029 -0.1800303 -0.26106255 0.47228694 -380.94333 0 1078400 -380.94333 -380.94333 0.00012706739 -0.00032366817 0.00056272335 0.00014214698 -380.94333 0 1078500 -380.94333 -380.94333 -2.6489844e-09 -4.5702901e-08 4.4024714e-08 -6.2687663e-09 -380.94333 0 1078512 -380.94333 -380.94333 -4.402139e-09 1.1073698e-08 -6.3684612e-09 -1.7911654e-08 -380.94333 0 Loop time of 0.422417 on 1 procs for 475 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.785193659 -380.943332621 -380.943332621 Force two-norm initial, final = 5.51523 3.0264e-11 Force max component initial, final = 3.81048 2.28308e-11 Final line search alpha, max atom move = 1 2.28308e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38002 | 0.38002 | 0.38002 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087323 | 0.0087323 | 0.0087323 | 0.0 | 2.07 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.12 Other | | 0.03303 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078512 -380.11684 -380.11684 2548.253 3318.8113 1206.7088 3119.2389 -380.11684 0 1078600 -380.35488 -380.35488 -50.660197 -70.414878 -40.513958 -41.051756 -380.35488 0 1078700 -380.35585 -380.35585 2.5892717 -2.8383087 4.1873314 6.4187923 -380.35585 0 1078800 -380.35591 -380.35591 -0.37696159 2.556528 -3.0539901 -0.63342269 -380.35591 0 1078900 -380.35591 -380.35591 -0.0013513691 -0.0073010741 -0.012482618 0.015729585 -380.35591 0 1078969 -380.35591 -380.35591 0.0023772073 0.00097185495 0.0032724619 0.0028873051 -380.35591 0 Loop time of 0.420549 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.116840086 -380.355910226 -380.355910226 Force two-norm initial, final = 6.34874 5.81538e-06 Force max component initial, final = 4.24497 4.20383e-06 Final line search alpha, max atom move = 1 4.20383e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37951 | 0.37951 | 0.37951 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086577 | 0.0086577 | 0.0086577 | 0.0 | 2.06 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.12 Other | | 0.03181 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078969 -379.60036 -379.60036 1944.9329 1990.6743 901.7798 2942.3447 -379.60036 0 1079000 -379.80461 -379.80461 131.53873 -274.61353 -77.601832 746.83156 -379.80461 0 1079100 -379.82432 -379.82432 -0.74334933 4.5849553 -15.62914 8.8141365 -379.82432 0 1079200 -379.82442 -379.82442 0.073941841 0.35696774 -0.83627824 0.70113602 -379.82442 0 1079300 -379.82442 -379.82442 0.075577805 0.11570992 0.081124626 0.02989887 -379.82442 0 1079400 -379.82442 -379.82442 3.7475066e-05 3.8760817e-05 3.7664735e-05 3.5999644e-05 -379.82442 0 1079500 -379.82442 -379.82442 -1.3597242e-08 -3.1231214e-08 -1.1557928e-08 1.9974149e-09 -379.82442 0 1079524 -379.82442 -379.82442 3.4237566e-09 1.4079304e-08 -1.1572938e-08 7.7649031e-09 -379.82442 0 Loop time of 0.510519 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.600356814 -379.824421904 -379.824421904 Force two-norm initial, final = 5.19259 2.59222e-11 Force max component initial, final = 3.78095 1.81466e-11 Final line search alpha, max atom move = 1 1.81466e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45921 | 0.45921 | 0.45921 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010149 | 0.010149 | 0.010149 | 0.0 | 1.99 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.11 Other | | 0.04047 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079524 -379.28164 -379.28164 1496.3801 1407.4193 568.0313 2513.6898 -379.28164 0 1079600 -379.48384 -379.48384 216.67109 339.83153 -66.85642 377.03817 -379.48384 0 1079700 -379.48783 -379.48783 43.282177 67.061172 31.108589 31.676769 -379.48783 0 1079800 -379.48811 -379.48811 -0.14308129 -0.12827417 -0.26128602 -0.039683687 -379.48811 0 1079900 -379.48811 -379.48811 -0.0010104312 -0.0013467438 0.00048874122 -0.0021732911 -379.48811 0 1080000 -379.48811 -379.48811 -2.6839031e-06 4.6108384e-07 -1.4050979e-05 5.5381856e-06 -379.48811 0 1080100 -379.48811 -379.48811 -3.3656872e-09 -2.2616421e-10 -1.757079e-09 -8.1138183e-09 -379.48811 0 1080153 -379.48811 -379.48811 6.8979745e-09 3.0821049e-09 7.7441e-09 9.8677186e-09 -379.48811 0 Loop time of 0.572817 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.281635678 -379.488114576 -379.488114576 Force two-norm initial, final = 4.37817 1.67807e-11 Force max component initial, final = 3.24203 1.273e-11 Final line search alpha, max atom move = 1 1.273e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011397 | 0.011397 | 0.011397 | 0.0 | 1.99 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.11 Other | | 0.04224 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080153 -379.14036 -379.14036 267.603 -137.57435 30.231338 910.15201 -379.14036 0 1080200 -379.32619 -379.32619 -34.82738 196.25974 -69.151648 -231.59023 -379.32619 0 1080300 -379.35321 -379.35321 -22.743822 -29.367743 -97.706457 58.842736 -379.35321 0 1080400 -379.35398 -379.35398 -5.349319 -6.6927567 -7.1394177 -2.2157825 -379.35398 0 1080500 -379.35399 -379.35399 0.024890409 -0.0050640623 0.6696771 -0.58994181 -379.35399 0 1080600 -379.35399 -379.35399 -4.1949614e-05 4.1902304e-05 0.00010059037 -0.00026834152 -379.35399 0 1080700 -379.35399 -379.35399 1.3668059e-07 -2.2533469e-06 4.1103113e-06 -1.4469226e-06 -379.35399 0 1080800 -379.35399 -379.35399 3.0130104e-09 3.6277067e-09 2.5882088e-09 2.8231157e-09 -379.35399 0 1080881 -379.35399 -379.35399 -2.3304788e-09 -2.8339874e-09 -4.0022375e-09 -1.5521163e-10 -379.35399 0 Loop time of 0.655886 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.140360643 -379.353992093 -379.353992093 Force two-norm initial, final = 2.34334 6.74893e-12 Force max component initial, final = 1.17617 5.17181e-12 Final line search alpha, max atom move = 1 5.17181e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58506 | 0.58506 | 0.58506 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012865 | 0.012865 | 0.012865 | 0.0 | 1.96 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.12 Other | | 0.05702 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080881 -379.30405 -379.30405 -321.91857 -745.27635 -154.54511 -65.93425 -379.30405 0 1080900 -379.46004 -379.46004 -138.24968 -55.541435 7.1367044 -366.3443 -379.46004 0 1081000 -379.47601 -379.47601 -10.785891 -2.0476801 -45.813539 15.503545 -379.47601 0 1081100 -379.47631 -379.47631 -16.843503 8.8104006 -54.270284 -5.0706247 -379.47631 0 1081200 -379.47637 -379.47637 0.85807052 2.4633691 1.012393 -0.90155046 -379.47637 0 1081300 -379.47637 -379.47637 0.1114404 0.22617894 0.0997665 0.0083757452 -379.47637 0 1081400 -379.47637 -379.47637 0.31959928 0.50376149 0.19130409 0.26373225 -379.47637 0 1081500 -379.47637 -379.47637 0.15947408 0.038827405 0.22906605 0.21052877 -379.47637 0 1081600 -379.47637 -379.47637 -0.55851164 -0.49955153 -0.59214827 -0.58383513 -379.47637 0 1081700 -379.47637 -379.47637 -9.138161e-05 0.00023702418 -0.00081604108 0.00030487207 -379.47637 0 1081772 -379.47637 -379.47637 2.4575416e-08 -2.5932092e-07 1.977713e-06 -1.6446658e-06 -379.47637 0 Loop time of 0.873959 on 1 procs for 891 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.304050756 -379.476371192 -379.476371192 Force two-norm initial, final = 2.09265 8.16185e-09 Force max component initial, final = 0.962767 2.95115e-09 Final line search alpha, max atom move = 1 2.95115e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78056 | 0.78056 | 0.78056 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016003 | 0.016003 | 0.016003 | 0.0 | 1.83 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.11 Other | | 0.07624 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081772 -379.56538 -379.56538 -1103.5682 -1768.1495 -361.50334 -1181.0519 -379.56538 0 1081800 -379.73228 -379.73228 -61.99049 479.3032 -263.72538 -401.54928 -379.73228 0 1081900 -379.73891 -379.73891 5.1725976 18.256226 5.5374417 -8.2758751 -379.73891 0 1082000 -379.73895 -379.73895 0.010504154 1.1441385 -1.1185711 0.0059450616 -379.73895 0 1082100 -379.73895 -379.73895 -0.036041833 -0.14431508 0.13277916 -0.096589584 -379.73895 0 1082200 -379.73895 -379.73895 9.6913434e-08 0.00038720247 -0.00049160483 0.0001046931 -379.73895 0 1082300 -379.73895 -379.73895 -6.9006419e-06 -2.5171885e-05 8.1968431e-06 -3.7268833e-06 -379.73895 0 1082400 -379.73895 -379.73895 5.2908013e-09 8.5225851e-09 -2.3184818e-09 9.6683006e-09 -379.73895 0 1082500 -379.73895 -379.73895 3.2226914e-09 4.4838214e-09 3.0877986e-09 2.0964542e-09 -379.73895 0 Loop time of 0.701941 on 1 procs for 728 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.565383703 -379.738948279 -379.738948279 Force two-norm initial, final = 3.24162 7.9856e-12 Force max component initial, final = 2.28332 5.77824e-12 Final line search alpha, max atom move = 1 5.77824e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59745 | 0.59745 | 0.59745 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023088 | 0.023088 | 0.023088 | 0.0 | 3.29 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.12 Other | | 0.08045 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082500 -379.99948 -379.99948 -1387.5461 -1769.3517 -643.2308 -1750.0557 -379.99948 0 1082600 -380.17491 -380.17491 -34.949652 -40.93704 -30.186398 -33.725517 -380.17491 0 1082700 -380.17518 -380.17518 -1.0699152 5.3209732 -0.2679698 -8.2627489 -380.17518 0 1082800 -380.17519 -380.17519 -0.024866157 -0.045936337 0.55235476 -0.58101689 -380.17519 0 1082900 -380.17519 -380.17519 9.0381322e-06 -0.00014177279 8.8142389e-05 8.0744797e-05 -380.17519 0 1083000 -380.17519 -380.17519 2.1628818e-09 2.2058733e-09 2.5373507e-09 1.7454215e-09 -380.17519 0 1083082 -380.17519 -380.17519 -1.5019801e-09 2.3633119e-10 -3.843034e-10 -4.357968e-09 -380.17519 0 Loop time of 0.546519 on 1 procs for 582 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.999476331 -380.175186546 -380.175186546 Force two-norm initial, final = 3.61353 6.23507e-12 Force max component initial, final = 2.27794 5.60736e-12 Final line search alpha, max atom move = 1 5.60736e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4765 | 0.4765 | 0.4765 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010234 | 0.010234 | 0.010234 | 0.0 | 1.87 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.05903 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083082 -380.49635 -380.49635 -1964.4951 -2574.5111 -951.08726 -2367.887 -380.49635 0 1083100 -380.67493 -380.67493 -922.12561 -214.127 -1468.7577 -1083.4922 -380.67493 0 1083200 -380.71794 -380.71794 57.572773 49.774524 37.404454 85.53934 -380.71794 0 1083300 -380.7188 -380.7188 -1.7441508 1.2302646 -7.2167259 0.75400886 -380.7188 0 1083400 -380.71881 -380.71881 0.7262243 1.8685876 -0.28354519 0.59363048 -380.71881 0 1083497 -380.71881 -380.71881 0.0012169857 0.0017939277 0.0007506511 0.0011063782 -380.71881 0 Loop time of 0.447827 on 1 procs for 415 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.496352877 -380.718808062 -380.718808062 Force two-norm initial, final = 4.81803 2.88706e-06 Force max component initial, final = 3.30056 2.28784e-06 Final line search alpha, max atom move = 1 2.28784e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39694 | 0.39694 | 0.39694 | 0.0 | 88.64 Neigh | 0.0030532 | 0.0030532 | 0.0030532 | 0.0 | 0.68 Comm | 0.017736 | 0.017736 | 0.017736 | 0.0 | 3.96 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.10 Other | | 0.02958 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083497 -381.10766 -381.10766 -1758.8955 -2084.687 -971.90127 -2220.0981 -381.10766 0 1083500 -381.13156 -381.13156 3386.3521 4962.4626 229.94215 4966.6517 -381.13156 0 1083600 -381.38334 -381.38334 -48.346116 -150.47578 -11.490897 16.928327 -381.38334 0 1083700 -381.385 -381.385 8.6710248 8.6173274 -7.0929116 24.488659 -381.385 0 1083800 -381.38501 -381.38501 -0.026549484 -0.057166283 -0.05119643 0.02871426 -381.38501 0 1083900 -381.38501 -381.38501 0.00010795123 6.3657924e-05 0.0001253852 0.00013481058 -381.38501 0 1084000 -381.38501 -381.38501 -7.3858104e-09 -5.3727764e-09 -6.2155146e-09 -1.056914e-08 -381.38501 0 1084023 -381.38501 -381.38501 -1.8138803e-10 -2.9753189e-11 -1.9265519e-10 -3.2175572e-10 -381.38501 0 Loop time of 0.533568 on 1 procs for 526 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.107658891 -381.385012371 -381.385012371 Force two-norm initial, final = 4.18799 1.77537e-12 Force max component initial, final = 2.82983 4.5574e-13 Final line search alpha, max atom move = 1 4.5574e-13 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46159 | 0.46159 | 0.46159 | 0.0 | 86.51 Neigh | 0.022366 | 0.022366 | 0.022366 | 0.0 | 4.19 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 2.11 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.11 Other | | 0.03764 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14916 ave 14916 max 14916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14916 Ave neighs/atom = 128.586 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084023 -381.78601 -381.78601 -1880.6799 -2337.9295 -1053.3713 -2250.7388 -381.78601 0 1084100 -384.3011 -384.3011 6554.4244 6014.8045 2421.9571 11226.512 -384.3011 0 1084200 -384.7287 -384.7287 48.382311 10.917162 63.29093 70.93884 -384.7287 0 1084300 -384.73227 -384.73227 15.42521 -3.2915428 34.704923 14.86225 -384.73227 0 1084400 -384.73231 -384.73231 -0.15671259 -0.14144291 -0.12639423 -0.20230062 -384.73231 0 1084500 -384.73231 -384.73231 -0.004312373 -0.0063246171 -0.00029601667 -0.0063164854 -384.73231 0 1084600 -384.73231 -384.73231 -0.00011327974 -0.00021432095 -0.00012945806 3.9397916e-06 -384.73231 0 1084700 -384.73231 -384.73231 -7.3412127e-07 -1.8026197e-06 -3.8991966e-06 3.4994525e-06 -384.73231 0 1084800 -384.73231 -384.73231 -7.4610992e-09 -7.9288178e-09 -1.2449738e-08 -2.0047415e-09 -384.73231 0 1084893 -384.73231 -384.73231 1.5987693e-09 9.929348e-10 6.0686668e-10 3.1965065e-09 -384.73231 0 Loop time of 0.814926 on 1 procs for 870 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.786012083 -384.732309302 -384.732309302 Force two-norm initial, final = 4.39247 5.32481e-12 Force max component initial, final = 2.95738 4.05124e-12 Final line search alpha, max atom move = 1 4.05124e-12 Iterations, force evaluations = 870 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73796 | 0.73796 | 0.73796 | 0.0 | 90.55 Neigh | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.11 Comm | 0.015765 | 0.015765 | 0.015765 | 0.0 | 1.93 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.12 Other | | 0.05914 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2225 ave 2225 max 2225 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: 15328 ave 15328 max 15328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15328 Ave neighs/atom = 132.138 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084893 -385.02346 -385.02346 -1995.1542 -2722.4089 -1259.9601 -2003.0935 -385.02346 0 1084900 -385.0986 -385.0986 65.965185 148.97214 -55.477323 104.40074 -385.0986 0 1085000 -385.12083 -385.12083 -5.4383243 1.7707197 -15.985287 -2.100405 -385.12083 0 1085100 -385.12123 -385.12123 -0.022709678 1.7613084 0.43992315 -2.2693606 -385.12123 0 1085197 -385.12124 -385.12124 -0.00011778617 0.00051930654 9.8887733e-05 -0.0009715528 -385.12124 0 Loop time of 0.281496 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.023456245 -385.121235318 -385.121235318 Force two-norm initial, final = 4.53383 1.43423e-06 Force max component initial, final = 3.35531 1.19534e-06 Final line search alpha, max atom move = 1 1.19534e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25698 | 0.25698 | 0.25698 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050957 | 0.0050957 | 0.0050957 | 0.0 | 1.81 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.11 Other | | 0.01905 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085197 -385.26599 -385.26599 -1512.643 -2113.7332 -674.00003 -1750.1959 -385.26599 0 1085200 -385.27274 -385.27274 1554.3742 2834.0232 220.39681 1608.7027 -385.27274 0 1085300 -385.32291 -385.32291 10.102559 4.1388403 -4.1961783 30.365015 -385.32291 0 1085400 -385.32292 -385.32292 0.53186267 0.8123422 0.27604399 0.50720182 -385.32292 0 1085500 -385.32292 -385.32292 -0.051257047 -0.015151274 -0.037692446 -0.10092742 -385.32292 0 1085600 -385.32292 -385.32292 0.00017768796 -0.0066917365 0.0013595867 0.0058652137 -385.32292 0 1085700 -385.32292 -385.32292 -1.9922035e-09 7.4175367e-09 -9.9201573e-09 -3.47399e-09 -385.32292 0 1085800 -385.32292 -385.32292 2.6959874e-09 1.2034651e-08 5.9275668e-09 -9.8742559e-09 -385.32292 0 1085900 -385.32292 -385.32292 6.5394365e-10 5.6200494e-10 1.0104652e-09 3.8936083e-10 -385.32292 0 1085904 -385.32292 -385.32292 2.9173186e-10 1.7578763e-09 -2.4890489e-10 -6.3377579e-10 -385.32292 0 Loop time of 0.623028 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.265986841 -385.32291535 -385.32291535 Force two-norm initial, final = 3.54605 2.72906e-12 Force max component initial, final = 2.59755 2.15752e-12 Final line search alpha, max atom move = 1 2.15752e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5657 | 0.5657 | 0.5657 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011877 | 0.011877 | 0.011877 | 0.0 | 1.91 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.12 Other | | 0.04458 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085904 -385.41838 -385.41838 -999.08104 -1120.3103 -473.1532 -1403.7796 -385.41838 0 1086000 -385.47181 -385.47181 -4.1467808 -12.848397 -1.3716495 1.7797044 -385.47181 0 1086100 -385.47184 -385.47184 -0.0071132012 0.0094961764 -0.024283362 -0.0065524176 -385.47184 0 1086200 -385.47184 -385.47184 0.0067793333 0.014015697 -0.0010952147 0.0074175178 -385.47184 0 1086245 -385.47184 -385.47184 -0.0013518597 -0.0014592553 -0.0014095061 -0.0011868176 -385.47184 0 Loop time of 0.298372 on 1 procs for 341 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.418384117 -385.471839418 -385.471839418 Force two-norm initial, final = 2.38564 2.92e-06 Force max component initial, final = 1.72038 1.7846e-06 Final line search alpha, max atom move = 1 1.7846e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27096 | 0.27096 | 0.27096 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056183 | 0.0056183 | 0.0056183 | 0.0 | 1.88 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.11 Other | | 0.02141 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 15188 ave 15188 max 15188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15188 Ave neighs/atom = 130.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086245 -385.60541 -385.60541 -996.6895 -804.19839 -514.12107 -1671.749 -385.60541 0 1086300 -385.69951 -385.69951 52.15981 35.088722 88.908201 32.482506 -385.69951 0 1086400 -385.70088 -385.70088 -0.55841771 -0.071123194 -0.6776807 -0.92644922 -385.70088 0 1086500 -385.70088 -385.70088 0.26855042 0.2409341 0.055378842 0.50933833 -385.70088 0 1086600 -385.70088 -385.70088 -0.068054537 -0.07449581 -0.065294263 -0.064373539 -385.70088 0 1086616 -385.70088 -385.70088 0.0035435374 0.0039780316 0.0022192599 0.0044333207 -385.70088 0 Loop time of 0.330469 on 1 procs for 371 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.60540658 -385.700880144 -385.700880144 Force two-norm initial, final = 2.48815 8.5526e-06 Force max component initial, final = 2.04353 5.4233e-06 Final line search alpha, max atom move = 1 5.4233e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29964 | 0.29964 | 0.29964 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006392 | 0.006392 | 0.006392 | 0.0 | 1.93 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.13 Other | | 0.02395 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15212 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15212 Ave neighs/atom = 131.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086616 -385.94367 -385.94367 -1069.4525 -240.47245 -264.96781 -2702.9172 -385.94367 0 1086700 -386.14186 -386.14186 -73.875136 -33.574242 -46.838344 -141.21282 -386.14186 0 1086800 -386.14309 -386.14309 9.0791279 1.99333 43.089477 -17.845423 -386.14309 0 1086900 -386.14311 -386.14311 0.15495482 -0.54314823 1.410054 -0.40204133 -386.14311 0 1087000 -386.14311 -386.14311 -9.2707741e-05 -0.00010537804 -8.632643e-05 -8.641875e-05 -386.14311 0 1087100 -386.14311 -386.14311 -2.3110037e-09 3.8851249e-09 -1.525434e-09 -9.2927021e-09 -386.14311 0 1087135 -386.14311 -386.14311 -4.6236627e-09 3.2604874e-09 -4.4195406e-09 -1.2711935e-08 -386.14311 0 Loop time of 0.477218 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.943673614 -386.143107417 -386.143107417 Force two-norm initial, final = 3.45688 1.82422e-11 Force max component initial, final = 3.29056 1.55173e-11 Final line search alpha, max atom move = 1 1.55173e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42025 | 0.42025 | 0.42025 | 0.0 | 88.06 Neigh | 0.014712 | 0.014712 | 0.014712 | 0.0 | 3.08 Comm | 0.0091751 | 0.0091751 | 0.0091751 | 0.0 | 1.92 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.11 Other | | 0.03247 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087135 -385.7961 -385.7961 1181.9917 1335.6304 333.04062 1877.3041 -385.7961 0 1087200 -385.83704 -385.83704 -4.2472677 -8.1088837 1.2275799 -5.8604994 -385.83704 0 1087300 -385.8372 -385.8372 0.37209463 0.88141064 0.15822056 0.076652703 -385.8372 0 1087400 -385.8372 -385.8372 1.7329134 2.0152194 0.055552018 3.1279687 -385.8372 0 1087500 -385.8372 -385.8372 -1.1982698 -1.7147115 -2.640136 0.76003822 -385.8372 0 1087600 -385.8372 -385.8372 -0.0018544512 -0.003169082 -0.0034837408 0.0010894693 -385.8372 0 1087700 -385.8372 -385.8372 -1.1385038e-05 -2.5718139e-05 -3.6924221e-05 2.8487246e-05 -385.8372 0 1087800 -385.8372 -385.8372 1.8865933e-09 -2.0048411e-08 -1.3844095e-08 3.9552286e-08 -385.8372 0 1087820 -385.8372 -385.8372 5.3629491e-10 -3.3764933e-09 4.8260709e-09 1.5930718e-10 -385.8372 0 Loop time of 0.747702 on 1 procs for 685 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.796103847 -385.837203101 -385.837203101 Force two-norm initial, final = 2.87651 7.84579e-12 Force max component initial, final = 2.27171 5.85815e-12 Final line search alpha, max atom move = 1 5.85815e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68969 | 0.68969 | 0.68969 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012251 | 0.012251 | 0.012251 | 0.0 | 1.64 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.10 Other | | 0.04486 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087820 -386.0589 -386.0589 -264.45078 1875.281 -179.06798 -2489.5654 -386.0589 0 1087900 -386.34773 -386.34773 17.837857 191.62956 -243.33601 105.22002 -386.34773 0 1088000 -386.39407 -386.39407 -309.847 -81.245381 -615.61289 -232.68272 -386.39407 0 1088100 -386.3971 -386.3971 50.163904 50.288438 -15.584639 115.78791 -386.3971 0 1088200 -386.39738 -386.39738 -0.37772511 -0.5106558 0.30434277 -0.92686229 -386.39738 0 1088300 -386.39739 -386.39739 0.78829499 0.8719829 0.79884268 0.69405938 -386.39739 0 1088400 -386.39739 -386.39739 -0.18686867 -0.40283859 -0.066969975 -0.090797456 -386.39739 0 1088500 -386.39739 -386.39739 0.034638236 0.14901667 -0.032544134 -0.01255783 -386.39739 0 1088600 -386.39739 -386.39739 0.0012745586 0.00023246164 0.00071497598 0.0028762381 -386.39739 0 1088700 -386.39739 -386.39739 -1.6130496e-08 -2.9493932e-08 1.8699346e-08 -3.75969e-08 -386.39739 0 1088757 -386.39739 -386.39739 -3.945961e-10 -1.2962566e-09 1.3033404e-09 -1.1908721e-09 -386.39739 0 Loop time of 0.951409 on 1 procs for 937 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.058904149 -386.397385772 -386.397385772 Force two-norm initial, final = 3.92389 4.48485e-12 Force max component initial, final = 3.02063 1.56392e-12 Final line search alpha, max atom move = 1 1.56392e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85082 | 0.85082 | 0.85082 | 0.0 | 89.43 Neigh | 0.013282 | 0.013282 | 0.013282 | 0.0 | 1.40 Comm | 0.019633 | 0.019633 | 0.019633 | 0.0 | 2.06 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.11 Other | | 0.06645 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2124 ave 2124 max 2124 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: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088757 -386.6096 -386.6096 252.23208 2275.689 302.65735 -1821.6501 -386.6096 0 1088800 -387.13056 -387.13056 46.321858 148.29167 213.73933 -223.06542 -387.13056 0 1088900 -387.14398 -387.14398 -60.101925 -124.03032 -28.637783 -27.637677 -387.14398 0 1089000 -387.14429 -387.14429 0.97412311 1.9764465 -0.12261958 1.0685424 -387.14429 0 1089100 -387.14429 -387.14429 0.72150432 0.43593442 0.53391714 1.1946614 -387.14429 0 1089200 -387.14429 -387.14429 0.013384085 0.017020068 0.0075294456 0.01560274 -387.14429 0 1089300 -387.14429 -387.14429 -8.0253914e-05 -0.00023420964 -0.00017620494 0.00016965285 -387.14429 0 1089400 -387.14429 -387.14429 8.4561132e-06 8.5698714e-06 1.2916873e-05 3.881595e-06 -387.14429 0 1089500 -387.14429 -387.14429 -3.8221418e-09 -3.562738e-09 -5.3544971e-09 -2.5491903e-09 -387.14429 0 1089519 -387.14429 -387.14429 -6.4127782e-10 4.7045212e-10 -1.9159117e-09 -4.7837391e-10 -387.14429 0 Loop time of 0.854422 on 1 procs for 762 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.609595852 -387.144291955 -387.144291955 Force two-norm initial, final = 3.87449 3.19792e-12 Force max component initial, final = 2.73068 2.28939e-12 Final line search alpha, max atom move = 1 2.28939e-12 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75021 | 0.75021 | 0.75021 | 0.0 | 87.80 Neigh | 0.012042 | 0.012042 | 0.012042 | 0.0 | 1.41 Comm | 0.01461 | 0.01461 | 0.01461 | 0.0 | 1.71 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.10 Other | | 0.07657 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2143 ave 2143 max 2143 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: 15880 ave 15880 max 15880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15880 Ave neighs/atom = 136.897 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089519 -386.10675 -386.10675 1903.404 2887.7254 511.08582 2311.4009 -386.10675 0 1089600 -386.45968 -386.45968 4.2658762 11.393228 -3.5263838 4.9307842 -386.45968 0 1089700 -386.46002 -386.46002 2.0241938 4.2354928 2.7545657 -0.91747716 -386.46002 0 1089800 -386.46002 -386.46002 -0.00039689221 -0.0004392211 -0.00035774107 -0.00039371447 -386.46002 0 1089868 -386.46002 -386.46002 -1.4717997e-07 -1.9140168e-07 -1.0227995e-07 -1.4785828e-07 -386.46002 0 Loop time of 0.341414 on 1 procs for 349 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.106749713 -386.460024866 -386.460024866 Force two-norm initial, final = 4.79764 3.16123e-10 Force max component initial, final = 3.45014 2.29231e-10 Final line search alpha, max atom move = 1 2.29231e-10 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3112 | 0.3112 | 0.3112 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061772 | 0.0061772 | 0.0061772 | 0.0 | 1.81 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.11 Other | | 0.02361 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15816 ave 15816 max 15816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15816 Ave neighs/atom = 136.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089868 -383.85377 -383.85377 6172.4649 7560.0572 1821.5303 9135.8072 -383.85377 0 1089900 -384.62323 -384.62323 230.79345 88.622927 -924.20878 1527.9662 -384.62323 0 1090000 -384.65384 -384.65384 22.358052 15.805605 20.698804 30.569748 -384.65384 0 1090100 -384.65439 -384.65439 1.2156667 1.002622 -0.12825766 2.7726358 -384.65439 0 1090200 -384.65439 -384.65439 -0.047491369 -0.054302091 0.0005879927 -0.088760008 -384.65439 0 1090300 -384.65439 -384.65439 -0.026460733 -0.0011434456 -0.0025655569 -0.075673197 -384.65439 0 1090400 -384.65439 -384.65439 -0.0093705332 -0.01443085 -0.0056511446 -0.0080296054 -384.65439 0 1090500 -384.65439 -384.65439 -0.00024854585 -0.00027061138 -0.00018631274 -0.00028871342 -384.65439 0 1090600 -384.65439 -384.65439 -1.7938898e-05 -2.8260135e-05 -1.8280791e-05 -7.2757686e-06 -384.65439 0 1090700 -384.65439 -384.65439 -6.3041264e-09 -6.509644e-09 -3.9848108e-09 -8.4179243e-09 -384.65439 0 1090754 -384.65439 -384.65439 2.0194845e-09 1.7583975e-09 4.7309753e-09 -4.3091909e-10 -384.65439 0 Loop time of 0.951712 on 1 procs for 886 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.853770855 -384.654393907 -384.654393907 Force two-norm initial, final = 14.6375 6.72397e-12 Force max component initial, final = 10.9336 5.71557e-12 Final line search alpha, max atom move = 1 5.71557e-12 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86219 | 0.86219 | 0.86219 | 0.0 | 90.59 Neigh | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.05 Comm | 0.01582 | 0.01582 | 0.01582 | 0.0 | 1.66 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.11 Other | | 0.07201 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090754 -382.00841 -382.00841 6262.5781 4979.7262 1780.777 12027.231 -382.00841 0 1090800 -383.12557 -383.12557 390.33267 -16.737739 238.99135 948.7444 -383.12557 0 1090900 -383.29174 -383.29174 152.85192 -36.181594 420.44927 74.288069 -383.29174 0 1091000 -383.30369 -383.30369 6.9733017 6.2456696 7.4309573 7.2432782 -383.30369 0 1091100 -383.30375 -383.30375 3.9624941 7.1519548 3.3420811 1.3934465 -383.30375 0 1091200 -383.30376 -383.30376 1.0566995 -0.51006518 2.658587 1.0215766 -383.30376 0 1091300 -383.30376 -383.30376 0.017135273 -0.06970081 0.071685076 0.049421554 -383.30376 0 1091400 -383.30376 -383.30376 0.0028983538 0.0026675703 0.005618068 0.00040942307 -383.30376 0 1091500 -383.30376 -383.30376 2.897043e-06 2.9554993e-06 1.5056398e-06 4.2299898e-06 -383.30376 0 1091600 -383.30376 -383.30376 4.395264e-09 1.4465683e-08 2.9311825e-08 -3.0591715e-08 -383.30376 0 1091608 -383.30376 -383.30376 -9.5604522e-09 -2.54579e-08 6.4277891e-09 -9.6512455e-09 -383.30376 0 Loop time of 0.788146 on 1 procs for 854 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.008413029 -383.303759724 -383.303759724 Force two-norm initial, final = 16.1938 3.50265e-11 Force max component initial, final = 14.5081 3.16047e-11 Final line search alpha, max atom move = 1 3.16047e-11 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70036 | 0.70036 | 0.70036 | 0.0 | 88.86 Neigh | 0.014582 | 0.014582 | 0.014582 | 0.0 | 1.85 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 2.00 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.11 Other | | 0.05635 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15196 ave 15196 max 15196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15196 Ave neighs/atom = 131 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091608 -382.14784 -382.14784 3657.6787 1558.829 732.00633 8682.2009 -382.14784 0 1091700 -382.47485 -382.47485 -328.71134 2.8243381 -352.63255 -636.3258 -382.47485 0 1091800 -382.4764 -382.4764 -1.8878592 -0.31176074 -2.1577256 -3.1940913 -382.4764 0 1091900 -382.4764 -382.4764 -0.18448039 -0.02657374 -0.34825475 -0.17861269 -382.4764 0 1092000 -382.4764 -382.4764 -0.0016202999 -0.0017589003 -0.00085233679 -0.0022496625 -382.4764 0 1092100 -382.4764 -382.4764 -1.5595885e-09 9.8652837e-09 -2.2253113e-08 7.7090636e-09 -382.4764 0 1092182 -382.4764 -382.4764 5.9369807e-10 7.5506913e-10 -2.4074355e-09 3.4334606e-09 -382.4764 0 Loop time of 0.528156 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.147838729 -382.47640112 -382.47640112 Force two-norm initial, final = 11.0748 6.56775e-12 Force max component initial, final = 10.6856 4.21436e-12 Final line search alpha, max atom move = 1 4.21436e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46946 | 0.46946 | 0.46946 | 0.0 | 88.89 Neigh | 0.010769 | 0.010769 | 0.010769 | 0.0 | 2.04 Comm | 0.010533 | 0.010533 | 0.010533 | 0.0 | 1.99 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.11 Other | | 0.03672 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092182 -381.71144 -381.71144 3962.0404 2329.9137 1067.311 8488.8967 -381.71144 0 1092200 -381.94885 -381.94885 571.73801 655.39511 347.51602 712.3029 -381.94885 0 1092300 -382.03597 -382.03597 -96.546691 -146.346 -252.00866 108.71458 -382.03597 0 1092400 -382.03726 -382.03726 -2.0522714 -4.1055675 0.43864937 -2.489896 -382.03726 0 1092500 -382.0373 -382.0373 5.0021178 1.7761365 7.6372221 5.5929946 -382.0373 0 1092600 -382.0373 -382.0373 0.19567773 0.20023245 0.32689969 0.059901059 -382.0373 0 1092700 -382.0373 -382.0373 0.084157037 0.066881716 0.1496573 0.035932096 -382.0373 0 1092800 -382.0373 -382.0373 0.05650482 -0.032306137 0.11287068 0.088949919 -382.0373 0 1092900 -382.0373 -382.0373 0.00017777448 -0.0024296081 0.0010459023 0.0019170292 -382.0373 0 1092949 -382.0373 -382.0373 1.8434496e-05 -0.00092903234 0.0006042725 0.00038006332 -382.0373 0 Loop time of 0.680783 on 1 procs for 767 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.71143592 -382.03729837 -382.03729837 Force two-norm initial, final = 11.1164 1.48196e-06 Force max component initial, final = 10.5152 1.16232e-06 Final line search alpha, max atom move = 1 1.16232e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59692 | 0.59692 | 0.59692 | 0.0 | 87.68 Neigh | 0.021865 | 0.021865 | 0.021865 | 0.0 | 3.21 Comm | 0.013834 | 0.013834 | 0.013834 | 0.0 | 2.03 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.12 Other | | 0.04723 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 128.655 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092949 -381.66497 -381.66497 2755.8624 1376.1434 1044.0177 5847.4261 -381.66497 0 1093000 -381.82482 -381.82482 446.39822 243.566 603.40195 492.22669 -381.82482 0 1093100 -381.8678 -381.8678 90.413965 75.358113 14.93932 180.94446 -381.8678 0 1093200 -381.87139 -381.87139 34.059593 54.059837 22.255193 25.863749 -381.87139 0 1093300 -381.87157 -381.87157 -0.48541259 0.2838374 -0.088505914 -1.6515693 -381.87157 0 1093400 -381.87157 -381.87157 -0.33187219 -0.34902888 -0.42746133 -0.21912636 -381.87157 0 1093500 -381.87157 -381.87157 -0.15021335 -0.09357087 -0.29705345 -0.060015742 -381.87157 0 1093538 -381.87157 -381.87157 0.0043311987 -0.00027234009 -0.0010540033 0.01431994 -381.87157 0 Loop time of 0.507097 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.664969101 -381.871569402 -381.871569402 Force two-norm initial, final = 7.70815 3.10769e-05 Force max component initial, final = 7.30664 1.79021e-05 Final line search alpha, max atom move = 1 1.79021e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43844 | 0.43844 | 0.43844 | 0.0 | 86.46 Neigh | 0.021905 | 0.021905 | 0.021905 | 0.0 | 4.32 Comm | 0.011651 | 0.011651 | 0.011651 | 0.0 | 2.30 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.11 Other | | 0.03447 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093538 -381.68885 -381.68885 2022.7301 1715.3787 677.18384 3675.6278 -381.68885 0 1093600 -381.75338 -381.75338 68.547924 188.30078 102.03801 -84.695011 -381.75338 0 1093700 -381.75502 -381.75502 -11.364552 -2.3969494 6.4152152 -38.111923 -381.75502 0 1093800 -381.75511 -381.75511 -0.53788962 0.75633261 -1.0420639 -1.3279376 -381.75511 0 1093900 -381.75511 -381.75511 0.026497397 0.0044931773 0.088225007 -0.013225994 -381.75511 0 1094000 -381.75511 -381.75511 0.00098925478 0.0011424416 0.00050564358 0.0013196791 -381.75511 0 1094100 -381.75511 -381.75511 7.0762576e-05 0.00014525417 5.2428928e-05 1.4604631e-05 -381.75511 0 1094200 -381.75511 -381.75511 1.9590882e-08 -1.0036211e-07 -3.7886155e-07 5.379963e-07 -381.75511 0 1094300 -381.75511 -381.75511 -3.4239967e-09 -1.0771201e-09 -2.4290586e-09 -6.7658114e-09 -381.75511 0 1094330 -381.75511 -381.75511 -1.2213048e-09 -1.7191062e-09 -1.0879503e-09 -8.5685787e-10 -381.75511 0 Loop time of 0.681533 on 1 procs for 792 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.688850421 -381.755111954 -381.755111954 Force two-norm initial, final = 5.24982 3.69559e-12 Force max component initial, final = 4.63423 2.17528e-12 Final line search alpha, max atom move = 1 2.17528e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60999 | 0.60999 | 0.60999 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013226 | 0.013226 | 0.013226 | 0.0 | 1.94 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.12 Other | | 0.05737 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094330 -381.48185 -381.48185 1996.51 2423.0114 932.2909 2634.2277 -381.48185 0 1094400 -381.54717 -381.54717 39.993739 36.268613 41.474849 42.237755 -381.54717 0 1094500 -381.55239 -381.55239 -1.6626268 -3.386803 5.5989135 -7.199991 -381.55239 0 1094600 -381.55239 -381.55239 -0.72402116 -1.3522516 -0.40699967 -0.41281217 -381.55239 0 1094700 -381.55239 -381.55239 -0.00032847413 -0.0052472297 -0.015731133 0.019992941 -381.55239 0 1094736 -381.55239 -381.55239 -6.0914567e-06 7.7209697e-05 -3.5372619e-05 -6.0111448e-05 -381.55239 0 Loop time of 0.369409 on 1 procs for 406 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.481850602 -381.552394667 -381.552394667 Force two-norm initial, final = 4.72129 2.12465e-07 Force max component initial, final = 3.33669 9.8108e-08 Final line search alpha, max atom move = 1 9.8108e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33461 | 0.33461 | 0.33461 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072196 | 0.0072196 | 0.0072196 | 0.0 | 1.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.12 Other | | 0.02707 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094736 -381.05551 -381.05551 1826.2671 2604.8564 799.16205 2074.7829 -381.05551 0 1094800 -381.14934 -381.14934 78.66907 -3.713129 159.91714 79.803198 -381.14934 0 1094900 -381.15081 -381.15081 0.76497001 6.3756474 -1.2815471 -2.7991903 -381.15081 0 1095000 -381.15082 -381.15082 -0.29592067 -0.51878419 -0.61970548 0.25072767 -381.15082 0 1095100 -381.15082 -381.15082 -0.3375946 -0.27134483 -0.36495057 -0.37648839 -381.15082 0 1095200 -381.15082 -381.15082 -4.9185466e-06 1.2600548e-07 -1.1904189e-05 -2.9774566e-06 -381.15082 0 1095300 -381.15082 -381.15082 3.6370216e-09 -8.9442058e-09 1.5373764e-09 1.8317894e-08 -381.15082 0 1095311 -381.15082 -381.15082 -1.5340009e-09 3.6648131e-09 -9.7045087e-09 1.4376929e-09 -381.15082 0 Loop time of 0.536035 on 1 procs for 575 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.055512748 -381.150821401 -381.150821401 Force two-norm initial, final = 4.45359 1.49852e-11 Force max component initial, final = 3.31437 1.23927e-11 Final line search alpha, max atom move = 1 1.23927e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47081 | 0.47081 | 0.47081 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011123 | 0.011123 | 0.011123 | 0.0 | 2.08 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.12 Other | | 0.05333 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095311 -380.44744 -380.44744 2326.8263 3136.4875 1291.2178 2552.7737 -380.44744 0 1095400 -380.62821 -380.62821 -64.65794 -22.175539 -158.92426 -12.874024 -380.62821 0 1095500 -380.63285 -380.63285 -19.174249 -35.252553 -0.64566653 -21.624528 -380.63285 0 1095600 -380.63297 -380.63297 2.0620354 4.0570393 -4.3082566 6.4373237 -380.63297 0 1095700 -380.63297 -380.63297 -0.11570125 -0.04097786 -0.1925009 -0.113625 -380.63297 0 1095800 -380.63297 -380.63297 0.00026395312 0.00032787803 0.0001644193 0.00029956202 -380.63297 0 1095900 -380.63297 -380.63297 5.4900053e-08 4.7406357e-08 7.1854513e-08 4.5439289e-08 -380.63297 0 1095983 -380.63297 -380.63297 1.0507629e-08 9.1805448e-09 1.5763417e-08 6.5789248e-09 -380.63297 0 Loop time of 0.63824 on 1 procs for 672 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.447444648 -380.632973616 -380.632973616 Force two-norm initial, final = 5.64625 2.50173e-11 Force max component initial, final = 4.00611 2.02244e-11 Final line search alpha, max atom move = 1 2.02244e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58071 | 0.58071 | 0.58071 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01191 | 0.01191 | 0.01191 | 0.0 | 1.87 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.11 Other | | 0.04478 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095983 -379.9394 -379.9394 1762.9241 1973.5905 1170.1363 2145.0454 -379.9394 0 1096000 -380.11282 -380.11282 -47.618032 352.15045 -135.27213 -359.73242 -380.11282 0 1096100 -380.13787 -380.13787 -38.369888 -92.542632 -57.224208 34.657177 -380.13787 0 1096200 -380.13827 -380.13827 -3.5837087 -12.974701 4.1492411 -1.9256668 -380.13827 0 1096300 -380.13827 -380.13827 0.059211677 -0.26470518 0.39415761 0.048182599 -380.13827 0 1096400 -380.13827 -380.13827 0.23980867 0.21860018 0.28388474 0.21694111 -380.13827 0 1096500 -380.13827 -380.13827 -0.036299286 -0.069731192 -0.056260931 0.017094265 -380.13827 0 1096600 -380.13827 -380.13827 -0.0004717979 0.0045869537 -0.0010207283 -0.004981619 -380.13827 0 1096683 -380.13827 -380.13827 -0.001215537 -0.013097964 0.0068270436 0.0026243093 -380.13827 0 Loop time of 0.801525 on 1 procs for 700 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.939396898 -380.138267191 -380.138267191 Force two-norm initial, final = 4.46722 1.98232e-05 Force max component initial, final = 2.75283 1.68535e-05 Final line search alpha, max atom move = 1 1.68535e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73995 | 0.73995 | 0.73995 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 1.58 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.04802 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096683 -379.53583 -379.53583 1802.5997 2018.7467 915.10618 2473.9461 -379.53583 0 1096700 -379.71972 -379.71972 336.58127 519.60486 312.60732 177.53162 -379.71972 0 1096800 -379.74147 -379.74147 5.4278159 19.154469 16.230668 -19.101689 -379.74147 0 1096900 -379.74401 -379.74401 -2.5063081 1.1860791 -16.464965 7.7599615 -379.74401 0 1097000 -379.74402 -379.74402 -7.7299987 -9.113647 -3.619854 -10.456495 -379.74402 0 1097100 -379.74403 -379.74403 -0.074922418 -0.49879476 0.11965077 0.15437674 -379.74403 0 1097200 -379.74403 -379.74403 0.0010613587 0.0024410353 0.0040562228 -0.0033131819 -379.74403 0 1097213 -379.74403 -379.74403 -0.00036121365 -0.00083029537 -0.0039832666 0.003729921 -379.74403 0 Loop time of 0.566368 on 1 procs for 530 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.535827934 -379.744026668 -379.744026668 Force two-norm initial, final = 4.78674 1.13375e-05 Force max component initial, final = 3.18515 5.14366e-06 Final line search alpha, max atom move = 1 5.14366e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50989 | 0.50989 | 0.50989 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096283 | 0.0096283 | 0.0096283 | 0.0 | 1.70 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.10 Other | | 0.04618 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097213 -379.3573 -379.3573 746.36698 250.80301 569.0262 1419.2717 -379.3573 0 1097300 -379.55097 -379.55097 34.352676 123.108 -15.193498 -4.8564698 -379.55097 0 1097400 -379.55692 -379.55692 -1.1092568 4.2735085 -4.4984395 -3.1028395 -379.55692 0 1097500 -379.55692 -379.55692 0.13809747 0.047641139 0.044739808 0.32191146 -379.55692 0 1097600 -379.55692 -379.55692 0.063383057 0.13575692 0.066288487 -0.01189624 -379.55692 0 1097635 -379.55692 -379.55692 -0.0013925005 -0.0024901698 0.0015274971 -0.0032148288 -379.55692 0 Loop time of 0.389576 on 1 procs for 422 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.357303058 -379.556924536 -379.556924536 Force two-norm initial, final = 2.84678 9.91515e-06 Force max component initial, final = 1.83235 4.15045e-06 Final line search alpha, max atom move = 1 4.15045e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35141 | 0.35141 | 0.35141 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078735 | 0.0078735 | 0.0078735 | 0.0 | 2.02 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.12 Other | | 0.02975 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097635 -379.42868 -379.42868 -267.35391 -691.18655 -15.215689 -95.659491 -379.42868 0 1097700 -379.61055 -379.61055 17.863209 78.990479 -27.682527 2.2816757 -379.61055 0 1097800 -379.61658 -379.61658 3.286998 4.1671947 -1.9797809 7.6735802 -379.61658 0 1097900 -379.61682 -379.61682 -1.7407762 1.7321735 0.31481336 -7.2693154 -379.61682 0 1098000 -379.61682 -379.61682 1.5627962 2.6936156 2.0903511 -0.095578171 -379.61682 0 1098100 -379.61682 -379.61682 -0.0045881644 -0.0010573763 -0.0066346823 -0.0060724345 -379.61682 0 1098103 -379.61682 -379.61682 0.0024092763 0.0019464942 0.0043316549 0.00094967983 -379.61682 0 Loop time of 0.420237 on 1 procs for 468 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.428682778 -379.616820207 -379.616820207 Force two-norm initial, final = 2.10466 6.25663e-06 Force max component initial, final = 0.892274 5.58601e-06 Final line search alpha, max atom move = 1 5.58601e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37922 | 0.37922 | 0.37922 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085189 | 0.0085189 | 0.0085189 | 0.0 | 2.03 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.12 Other | | 0.03191 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098103 -379.64696 -379.64696 -735.22321 -1241.4114 -253.71201 -710.54618 -379.64696 0 1098200 -379.80807 -379.80807 -7.064325 -6.932266 -2.1673279 -12.093381 -379.80807 0 1098300 -379.80885 -379.80885 0.57462549 -0.24519817 0.50085201 1.4682226 -379.80885 0 1098400 -379.80885 -379.80885 -0.024364282 -0.026301237 -0.036833163 -0.0099584443 -379.80885 0 1098468 -379.80885 -379.80885 -3.2684458e-05 -2.9926085e-05 -6.2968248e-05 -5.1590406e-06 -379.80885 0 Loop time of 0.324278 on 1 procs for 365 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.646959686 -379.808851263 -379.808851263 Force two-norm initial, final = 2.53203 2.89679e-07 Force max component initial, final = 1.60049 1.01334e-07 Final line search alpha, max atom move = 1 1.01334e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29359 | 0.29359 | 0.29359 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062919 | 0.0062919 | 0.0062919 | 0.0 | 1.94 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.11 Other | | 0.02398 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098468 -380.01389 -380.01389 -1514.6028 -2197.616 -455.2825 -1890.9097 -380.01389 0 1098500 -380.18437 -380.18437 89.075821 15.09892 124.9806 127.14794 -380.18437 0 1098600 -380.19069 -380.19069 0.33948801 18.084665 -27.600546 10.534345 -380.19069 0 1098700 -380.19106 -380.19106 1.2458429 1.0306172 1.3623448 1.3445666 -380.19106 0 1098800 -380.19106 -380.19106 0.32012487 0.47074363 0.98387106 -0.49424008 -380.19106 0 1098900 -380.19106 -380.19106 0.0037769011 -0.013698008 0.00921687 0.015811841 -380.19106 0 1098988 -380.19106 -380.19106 1.9256654e-07 -1.8302383e-06 1.054498e-06 1.3534398e-06 -380.19106 0 Loop time of 0.475935 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.013893905 -380.191062433 -380.191062433 Force two-norm initial, final = 4.07709 3.93095e-09 Force max component initial, final = 2.82811 2.3482e-09 Final line search alpha, max atom move = 1 2.3482e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43052 | 0.43052 | 0.43052 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093541 | 0.0093541 | 0.0093541 | 0.0 | 1.97 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.13 Other | | 0.03536 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098988 -380.49677 -380.49677 -1834.627 -2372.236 -899.22266 -2232.4223 -380.49677 0 1099000 -380.65391 -380.65391 84.034836 285.82062 328.04677 -361.76288 -380.65391 0 1099100 -380.69987 -380.69987 -31.779114 -7.1049492 -38.218424 -50.013971 -380.69987 0 1099200 -380.70281 -380.70281 3.4453352 -2.2404056 4.0395407 8.5368706 -380.70281 0 1099300 -380.70285 -380.70285 -0.14776421 -1.3094377 -0.46704708 1.3331921 -380.70285 0 1099400 -380.70286 -380.70286 -0.081856449 -0.14561417 -0.10030571 0.00035053553 -380.70286 0 1099500 -380.70286 -380.70286 -0.0058683453 -0.0017152753 -0.0085833167 -0.0073064438 -380.70286 0 1099600 -380.70286 -380.70286 -2.2196813e-06 -9.5647304e-06 5.9551842e-06 -3.0494976e-06 -380.70286 0 1099700 -380.70286 -380.70286 6.4214638e-07 2.6733566e-07 1.3402196e-06 3.1888388e-07 -380.70286 0 1099800 -380.70286 -380.70286 -2.5816013e-10 3.8154692e-09 -2.8910698e-09 -1.6988799e-09 -380.70286 0 1099805 -380.70286 -380.70286 -5.669047e-09 -4.8396478e-09 -4.4396277e-09 -7.7278655e-09 -380.70286 0 Loop time of 0.756291 on 1 procs for 817 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.496768596 -380.702855608 -380.702855608 Force two-norm initial, final = 4.52945 1.37584e-11 Force max component initial, final = 3.04071 9.89711e-12 Final line search alpha, max atom move = 1 9.89711e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68329 | 0.68329 | 0.68329 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015342 | 0.015342 | 0.015342 | 0.0 | 2.03 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.12 Other | | 0.05662 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099805 -381.09956 -381.09956 -1769.9567 -1949.9062 -1054.8195 -2305.1443 -381.09956 0 1099900 -381.34353 -381.34353 -42.109107 -31.603402 -73.782423 -20.941498 -381.34353 0 1100000 -381.3467 -381.3467 -7.5072852 -18.025646 -21.765989 17.26978 -381.3467 0 1100100 -381.34677 -381.34677 -8.2899167 -12.245896 -13.524646 0.90079151 -381.34677 0 1100200 -381.34677 -381.34677 0.017591742 0.019982474 0.019666656 0.013126095 -381.34677 0 1100300 -381.34677 -381.34677 6.1465711e-07 -4.0024354e-06 -3.960097e-06 9.8065037e-06 -381.34677 0 1100308 -381.34677 -381.34677 6.6925838e-05 0.0001779299 -5.921801e-05 8.2065619e-05 -381.34677 0 Loop time of 0.507474 on 1 procs for 503 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.099557705 -381.346770047 -381.346770047 Force two-norm initial, final = 4.21184 2.59915e-07 Force max component initial, final = 2.93872 2.24943e-07 Final line search alpha, max atom move = 1 2.24943e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43181 | 0.43181 | 0.43181 | 0.0 | 85.09 Neigh | 0.025767 | 0.025767 | 0.025767 | 0.0 | 5.08 Comm | 0.010671 | 0.010671 | 0.010671 | 0.0 | 2.10 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.11 Other | | 0.03858 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100308 -381.76527 -381.76527 -2260.6662 -2625.046 -1448.7732 -2708.1794 -381.76527 0 1100400 -382.19505 -382.19505 -1098.0306 -279.08054 -1401.7426 -1613.2687 -382.19505 0 1100500 -384.53883 -384.53883 -518.58648 -2.1115406 -1076.0234 -477.62447 -384.53883 0 1100600 -384.55646 -384.55646 -10.295729 -36.268701 45.251281 -39.869768 -384.55646 0 1100700 -384.5568 -384.5568 -1.4823999 3.0287686 -4.2881019 -3.1878664 -384.5568 0 1100800 -384.55681 -384.55681 0.72827661 0.19389607 0.99995981 0.99097396 -384.55681 0 1100900 -384.55681 -384.55681 -0.26024212 -0.19221778 -0.45299449 -0.13551408 -384.55681 0 1101000 -384.55681 -384.55681 -0.061982231 -0.042084668 0.030474046 -0.17433607 -384.55681 0 1101100 -384.55681 -384.55681 4.9913078e-06 3.3760445e-06 6.3535344e-06 5.2443446e-06 -384.55681 0 1101200 -384.55681 -384.55681 2.9066864e-09 1.6304192e-09 3.2647017e-09 3.8249383e-09 -384.55681 0 1101300 -384.55681 -384.55681 7.0344346e-10 6.5841646e-10 1.4178133e-09 3.4100624e-11 -384.55681 0 1101352 -384.55681 -384.55681 1.3915386e-09 2.0961986e-09 2.0732887e-09 5.1285899e-12 -384.55681 0 Loop time of 0.966467 on 1 procs for 1044 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.765269718 -384.556806458 -384.556806458 Force two-norm initial, final = 5.18653 3.90736e-12 Force max component initial, final = 3.42726 2.58635e-12 Final line search alpha, max atom move = 1 2.58635e-12 Iterations, force evaluations = 1044 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87365 | 0.87365 | 0.87365 | 0.0 | 90.40 Neigh | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.09 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 1.93 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.12 Other | | 0.07186 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15224 ave 15224 max 15224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15224 Ave neighs/atom = 131.241 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101352 -384.92052 -384.92052 -2234.2703 -3147.1494 -1361.8168 -2193.8446 -384.92052 0 1101400 -385.0649 -385.0649 -3.8168633 -28.187829 25.624516 -8.8872773 -385.0649 0 1101500 -385.06899 -385.06899 5.0270579 5.9481931 5.7710409 3.3619396 -385.06899 0 1101600 -385.06903 -385.06903 0.012271071 0.13686608 0.52125684 -0.62130971 -385.06903 0 1101700 -385.06903 -385.06903 5.1723206e-06 -1.8010422e-05 -0.00010304146 0.00013656884 -385.06903 0 1101790 -385.06903 -385.06903 1.8138581e-09 2.7994061e-09 5.9285293e-10 2.0493152e-09 -385.06903 0 Loop time of 0.412447 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.92051522 -385.069029847 -385.069029847 Force two-norm initial, final = 5.12491 7.77896e-12 Force max component initial, final = 3.88333 3.44661e-12 Final line search alpha, max atom move = 1 3.44661e-12 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37437 | 0.37437 | 0.37437 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080001 | 0.0080001 | 0.0080001 | 0.0 | 1.94 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.11 Other | | 0.02955 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15200 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15200 Ave neighs/atom = 131.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101790 -385.27521 -385.27521 -1796.9381 -2538.6378 -970.13306 -1882.0435 -385.27521 0 1101800 -385.33548 -385.33548 -541.44158 -620.16915 -534.93358 -469.22202 -385.33548 0 1101900 -385.34399 -385.34399 7.3879869 9.3372544 -0.15135469 12.978061 -385.34399 0 1102000 -385.34407 -385.34407 0.12264189 0.24841665 0.14053699 -0.021027969 -385.34407 0 1102100 -385.34407 -385.34407 0.0042244459 -0.0056235178 0.0067357647 0.011561091 -385.34407 0 1102200 -385.34407 -385.34407 3.8170469e-09 9.0374739e-08 -2.184362e-07 1.3951261e-07 -385.34407 0 1102283 -385.34407 -385.34407 -1.9196139e-09 -1.0534676e-09 -1.1822945e-09 -3.5230795e-09 -385.34407 0 Loop time of 0.461079 on 1 procs for 493 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.275208657 -385.344072345 -385.344072345 Force two-norm initial, final = 4.13342 5.3981e-12 Force max component initial, final = 3.12059 4.3242e-12 Final line search alpha, max atom move = 1 4.3242e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41792 | 0.41792 | 0.41792 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089283 | 0.0089283 | 0.0089283 | 0.0 | 1.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.03353 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102283 -385.45721 -385.45721 -1178.9213 -1481.8833 -378.66771 -1676.2129 -385.45721 0 1102300 -385.509 -385.509 -172.02756 -216.37778 -94.003534 -205.70138 -385.509 0 1102400 -385.51394 -385.51394 -7.3563676 -6.8889041 -7.5526527 -7.6275458 -385.51394 0 1102500 -385.51394 -385.51394 0.019993607 0.02481145 0.026083307 0.009086064 -385.51394 0 1102600 -385.51394 -385.51394 5.3037526e-06 3.6893439e-05 5.7009919e-06 -2.6683173e-05 -385.51394 0 1102700 -385.51394 -385.51394 3.784968e-08 1.0057364e-07 4.0077222e-09 8.9676804e-09 -385.51394 0 1102778 -385.51394 -385.51394 -1.3712612e-09 -1.0960312e-09 -1.1329647e-09 -1.8847876e-09 -385.51394 0 Loop time of 0.460063 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.457207634 -385.513942735 -385.513942735 Force two-norm initial, final = 2.87628 3.13177e-12 Force max component initial, final = 2.05415 2.30904e-12 Final line search alpha, max atom move = 1 2.30904e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41331 | 0.41331 | 0.41331 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085955 | 0.0085955 | 0.0085955 | 0.0 | 1.87 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.13 Other | | 0.03746 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15188 ave 15188 max 15188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15188 Ave neighs/atom = 130.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102778 -385.61761 -385.61761 -1054.5638 -1286.9668 -366.01113 -1510.7136 -385.61761 0 1102800 -385.68753 -385.68753 259.13756 329.34997 202.25162 245.8111 -385.68753 0 1102900 -385.69599 -385.69599 3.5843002 4.2472772 3.3492766 3.1563468 -385.69599 0 1103000 -385.69603 -385.69603 -3.3484957 -6.1881903 -4.0055697 0.14827293 -385.69603 0 1103100 -385.69603 -385.69603 -0.22161453 -0.66746783 0.052173054 -0.049548809 -385.69603 0 1103200 -385.69603 -385.69603 -1.4127816e-05 -2.2432547e-05 -7.0893114e-06 -1.2861589e-05 -385.69603 0 1103300 -385.69603 -385.69603 3.9851166e-08 -2.5638615e-08 2.1068212e-08 1.241239e-07 -385.69603 0 1103370 -385.69603 -385.69603 1.3314652e-09 2.5373763e-09 1.1273615e-09 3.2965778e-10 -385.69603 0 Loop time of 0.549863 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.617609657 -385.696026087 -385.696026087 Force two-norm initial, final = 2.59446 4.11615e-12 Force max component initial, final = 1.84685 3.09311e-12 Final line search alpha, max atom move = 1 3.09311e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49817 | 0.49817 | 0.49817 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010831 | 0.010831 | 0.010831 | 0.0 | 1.97 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.12 Other | | 0.04009 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15224 ave 15224 max 15224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15224 Ave neighs/atom = 131.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103370 -385.87381 -385.87381 -914.92579 -168.00485 -360.37693 -2216.3956 -385.87381 0 1103400 -386.0479 -386.0479 449.94172 1434.7125 285.01662 -369.90393 -386.0479 0 1103500 -386.08446 -386.08446 -19.591151 30.747906 11.376073 -100.89743 -386.08446 0 1103600 -386.08477 -386.08477 12.818469 15.675358 15.436711 7.3433378 -386.08477 0 1103700 -386.08478 -386.08478 -0.71916327 0.12119896 -0.52250775 -1.756181 -386.08478 0 1103800 -386.08478 -386.08478 -0.18699817 -0.060211636 -0.2350225 -0.26576037 -386.08478 0 1103900 -386.08478 -386.08478 -0.0044111673 -0.0070777257 -0.0076008274 0.0014450512 -386.08478 0 1104000 -386.08478 -386.08478 -0.010784113 -0.018960501 -0.0024456018 -0.010946235 -386.08478 0 1104100 -386.08478 -386.08478 0.00027234083 0.00022510253 0.00026528205 0.0003266379 -386.08478 0 1104200 -386.08478 -386.08478 2.4664049e-08 4.8963176e-08 2.5781989e-08 -7.530191e-10 -386.08478 0 1104215 -386.08478 -386.08478 -2.2431954e-09 -5.0232175e-09 8.4897649e-10 -2.5553452e-09 -386.08478 0 Loop time of 0.829365 on 1 procs for 845 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.873805679 -386.084781121 -386.084781121 Force two-norm initial, final = 2.88602 7.59546e-12 Force max component initial, final = 2.70062 6.06507e-12 Final line search alpha, max atom move = 1 6.06507e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71864 | 0.71864 | 0.71864 | 0.0 | 86.65 Neigh | 0.033924 | 0.033924 | 0.033924 | 0.0 | 4.09 Comm | 0.017549 | 0.017549 | 0.017549 | 0.0 | 2.12 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.11 Other | | 0.05818 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15364 ave 15364 max 15364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15364 Ave neighs/atom = 132.448 Neighbor list builds = 80 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104215 -386.43823 -386.43823 -925.66786 205.17256 -290.60207 -2691.5741 -386.43823 0 1104300 -386.80925 -386.80925 -99.048423 -292.09499 -89.362175 84.311892 -386.80925 0 1104400 -386.82075 -386.82075 -9.145413 -8.0953457 -9.0794428 -10.26145 -386.82075 0 1104500 -386.82087 -386.82087 -19.627383 -9.229041 -34.304792 -15.348315 -386.82087 0 1104572 -386.82088 -386.82088 0.079203576 0.13187237 0.050239686 0.055498672 -386.82088 0 Loop time of 0.349332 on 1 procs for 357 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.438230182 -386.820877704 -386.820877704 Force two-norm initial, final = 3.49355 0.000182658 Force max component initial, final = 3.25564 0.000157335 Final line search alpha, max atom move = 1 0.000157335 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31633 | 0.31633 | 0.31633 | 0.0 | 90.55 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.61 Comm | 0.0064449 | 0.0064449 | 0.0064449 | 0.0 | 1.84 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.13 Other | | 0.0239 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 15708 ave 15708 max 15708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15708 Ave neighs/atom = 135.414 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104572 -387.2838 -387.2838 -966.66872 879.44367 -383.56883 -3395.881 -387.2838 0 1104600 -387.82762 -387.82762 289.7213 368.33066 227.22372 273.60953 -387.82762 0 1104700 -387.87646 -387.87646 96.295369 168.72292 57.270167 62.893023 -387.87646 0 1104800 -387.87672 -387.87672 -3.5573326 -4.6793781 -4.269858 -1.7227616 -387.87672 0 1104900 -387.87672 -387.87672 0.0011286827 -0.0064036954 0.0023397257 0.007450018 -387.87672 0 1105000 -387.87672 -387.87672 1.2569938e-07 1.4297499e-07 9.3829051e-08 1.402941e-07 -387.87672 0 1105037 -387.87672 -387.87672 -4.3820858e-09 -6.2937729e-09 1.1792538e-09 -8.0317384e-09 -387.87672 0 Loop time of 0.472952 on 1 procs for 465 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.28379709 -387.876718933 -387.876718933 Force two-norm initial, final = 4.52468 1.24298e-11 Force max component initial, final = 4.06911 9.6596e-12 Final line search alpha, max atom move = 1 9.6596e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41798 | 0.41798 | 0.41798 | 0.0 | 88.38 Neigh | 0.010677 | 0.010677 | 0.010677 | 0.0 | 2.26 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 2.46 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.11 Other | | 0.03207 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 135.759 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105037 -387.56837 -387.56837 875.88331 1528.1648 520.34863 579.13656 -387.56837 0 1105100 -387.7629 -387.7629 40.299997 90.850309 -11.267888 41.31757 -387.7629 0 1105200 -387.76324 -387.76324 -0.25097963 -0.11788589 -0.5613087 -0.073744283 -387.76324 0 1105300 -387.76324 -387.76324 -0.029648085 0.00066948412 -0.08683808 -0.0027756603 -387.76324 0 1105400 -387.76324 -387.76324 2.5765282e-05 2.8564188e-06 -0.00020230883 0.00027674826 -387.76324 0 1105449 -387.76324 -387.76324 -1.844753e-07 -2.3337083e-07 -1.3446724e-07 -1.8558784e-07 -387.76324 0 Loop time of 0.399735 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.568365541 -387.763242898 -387.763242898 Force two-norm initial, final = 2.49496 5.01759e-10 Force max component initial, final = 1.82044 2.78122e-10 Final line search alpha, max atom move = 1 2.78122e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3611 | 0.3611 | 0.3611 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075014 | 0.0075014 | 0.0075014 | 0.0 | 1.88 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.12 Other | | 0.03059 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15796 Ave neighs/atom = 136.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105449 -385.82966 -385.82966 4086.3067 5235.1251 2323.8598 4699.9354 -385.82966 0 1105500 -386.31896 -386.31896 357.61131 578.78692 -305.791 799.83802 -386.31896 0 1105600 -386.32402 -386.32402 5.7464196 3.2839823 11.399903 2.5553734 -386.32402 0 1105700 -386.32403 -386.32403 -0.036571089 0.09639795 -0.11561499 -0.090496222 -386.32403 0 1105754 -386.32403 -386.32403 -0.010539109 -0.0098520609 -0.0064150618 -0.015350205 -386.32403 0 Loop time of 0.282561 on 1 procs for 305 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.829659925 -386.324026518 -386.324026518 Force two-norm initial, final = 9.0988 2.33719e-05 Force max component initial, final = 6.23957 1.82592e-05 Final line search alpha, max atom move = 1 1.82592e-05 Iterations, force evaluations = 305 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25686 | 0.25686 | 0.25686 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005336 | 0.005336 | 0.005336 | 0.0 | 1.89 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.12 Other | | 0.01998 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15796 Ave neighs/atom = 136.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105754 -383.67471 -383.67471 6577.2541 6876.3309 3315.3925 9540.0391 -383.67471 0 1105800 -384.58964 -384.58964 -499.87238 -608.28901 -502.46373 -388.8644 -384.58964 0 1105900 -384.60125 -384.60125 15.41752 111.37767 -37.836935 -27.28818 -384.60125 0 1106000 -384.60188 -384.60188 -11.3568 -4.4761817 12.210241 -41.804458 -384.60188 0 1106100 -384.60189 -384.60189 -0.0057542357 -0.031134086 0.002648477 0.011222902 -384.60189 0 1106200 -384.60189 -384.60189 1.6192749e-05 1.672345e-05 2.0133935e-05 1.1720863e-05 -384.60189 0 1106300 -384.60189 -384.60189 1.1945317e-08 3.2276924e-08 6.1442104e-08 -5.7883076e-08 -384.60189 0 1106400 -384.60189 -384.60189 5.8602759e-09 9.9419912e-09 5.8077478e-10 7.0580618e-09 -384.60189 0 1106431 -384.60189 -384.60189 -2.8533631e-09 -2.7432404e-09 -6.4668105e-09 6.4996157e-10 -384.60189 0 Loop time of 0.654278 on 1 procs for 677 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.674705749 -384.601888317 -384.601888317 Force two-norm initial, final = 14.939 9.32483e-12 Force max component initial, final = 11.4279 7.84478e-12 Final line search alpha, max atom move = 1 7.84478e-12 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59263 | 0.59263 | 0.59263 | 0.0 | 90.58 Neigh | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.07 Comm | 0.012417 | 0.012417 | 0.012417 | 0.0 | 1.90 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.12 Other | | 0.04786 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106431 -382.66253 -382.66253 5924.6309 4011.2827 3100.4787 10662.131 -382.66253 0 1106500 -383.42522 -383.42522 73.465901 4.6843153 138.34454 77.368851 -383.42522 0 1106600 -383.53366 -383.53366 -67.921781 -144.87585 102.78049 -161.66999 -383.53366 0 1106700 -383.53586 -383.53586 1.1386011 1.4010524 1.2833472 0.73140363 -383.53586 0 1106771 -383.53586 -383.53586 -0.0007270603 0.026851063 0.010343985 -0.039376229 -383.53586 0 Loop time of 0.333323 on 1 procs for 340 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.662526128 -383.535857624 -383.535857624 Force two-norm initial, final = 14.572 8.02218e-05 Force max component initial, final = 12.9089 4.74383e-05 Final line search alpha, max atom move = 1 4.74383e-05 Iterations, force evaluations = 340 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29238 | 0.29238 | 0.29238 | 0.0 | 87.72 Neigh | 0.0095358 | 0.0095358 | 0.0095358 | 0.0 | 2.86 Comm | 0.0077653 | 0.0077653 | 0.0077653 | 0.0 | 2.33 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.11 Other | | 0.02324 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106771 -382.61836 -382.61836 4015.7317 3066.1982 1328.4426 7652.5543 -382.61836 0 1106800 -382.87584 -382.87584 521.30713 477.55527 376.07107 710.29504 -382.87584 0 1106900 -382.91798 -382.91798 24.740736 23.112567 24.033156 27.076484 -382.91798 0 1107000 -382.92017 -382.92017 8.0349732 15.643906 3.5664101 4.894604 -382.92017 0 1107100 -382.92017 -382.92017 -0.145345 -0.49609067 0.22109315 -0.16103749 -382.92017 0 1107200 -382.92017 -382.92017 0.036830735 0.056226405 0.022451076 0.031814723 -382.92017 0 1107281 -382.92017 -382.92017 0.00038723514 0.00023198793 0.0003410191 0.00058869839 -382.92017 0 Loop time of 0.488232 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.618360194 -382.920171662 -382.920171662 Force two-norm initial, final = 10.4363 1.01329e-06 Force max component initial, final = 9.42319 7.24326e-07 Final line search alpha, max atom move = 1 7.24326e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42813 | 0.42813 | 0.42813 | 0.0 | 87.69 Neigh | 0.015039 | 0.015039 | 0.015039 | 0.0 | 3.08 Comm | 0.0099792 | 0.0099792 | 0.0099792 | 0.0 | 2.04 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.11 Other | | 0.03437 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15024 ave 15024 max 15024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15024 Ave neighs/atom = 129.517 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107281 -382.36895 -382.36895 3305.178 2058.5349 1313.0174 6543.9817 -382.36895 0 1107300 -382.50757 -382.50757 152.21984 340.76294 -916.12774 1032.0243 -382.50757 0 1107400 -382.56538 -382.56538 -18.244065 -40.597813 -4.0047267 -10.129654 -382.56538 0 1107500 -382.56669 -382.56669 -5.2263788 1.4351687 -10.871277 -6.2430285 -382.56669 0 1107600 -382.5667 -382.5667 -0.00063544833 0.12442472 -0.095413055 -0.030918008 -382.5667 0 1107700 -382.5667 -382.5667 -0.0046815722 -0.00731124 -0.0017005459 -0.0050329307 -382.5667 0 1107800 -382.5667 -382.5667 -8.2742841e-07 -5.0315642e-06 3.2460662e-06 -6.9678721e-07 -382.5667 0 1107900 -382.5667 -382.5667 1.4342726e-07 2.3963325e-07 7.3152049e-08 1.1749647e-07 -382.5667 0 1107919 -382.5667 -382.5667 4.8581884e-09 3.5791563e-09 7.2444313e-10 1.0270966e-08 -382.5667 0 Loop time of 0.626289 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.368949932 -382.566697804 -382.566697804 Force two-norm initial, final = 8.77399 1.74815e-11 Force max component initial, final = 8.12463 1.27414e-11 Final line search alpha, max atom move = 1 1.27414e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54875 | 0.54875 | 0.54875 | 0.0 | 87.62 Neigh | 0.015626 | 0.015626 | 0.015626 | 0.0 | 2.50 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 2.63 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.11 Other | | 0.04461 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107919 -382.18679 -382.18679 2503.4216 2039.3813 981.52318 4489.3602 -382.18679 0 1108000 -382.30446 -382.30446 173.03872 96.105257 153.13965 269.87124 -382.30446 0 1108100 -382.31006 -382.31006 25.94052 31.077698 31.433717 15.310146 -382.31006 0 1108200 -382.31017 -382.31017 -0.97579157 -1.8403134 0.34831502 -1.4353763 -382.31017 0 1108300 -382.31017 -382.31017 0.01276935 -0.061280014 0.028101804 0.071486261 -382.31017 0 1108400 -382.31017 -382.31017 3.5355308e-05 3.9268653e-05 3.287003e-05 3.3927242e-05 -382.31017 0 1108500 -382.31017 -382.31017 1.4918409e-08 2.2498596e-08 8.1768617e-09 1.4079769e-08 -382.31017 0 1108507 -382.31017 -382.31017 -2.6399438e-09 -1.3486078e-08 -1.5001565e-08 2.0567811e-08 -382.31017 0 Loop time of 0.556074 on 1 procs for 588 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.18679209 -382.310168973 -382.310168973 Force two-norm initial, final = 6.35036 3.89433e-11 Force max component initial, final = 5.61613 2.57512e-11 Final line search alpha, max atom move = 1 2.57512e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50288 | 0.50288 | 0.50288 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011138 | 0.011138 | 0.011138 | 0.0 | 2.00 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.12 Other | | 0.04129 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14968 ave 14968 max 14968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14968 Ave neighs/atom = 129.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108507 -381.87755 -381.87755 2428.9419 2709.6166 840.65506 3736.5542 -381.87755 0 1108600 -381.97567 -381.97567 49.393814 92.014982 29.566473 26.599988 -381.97567 0 1108700 -381.9781 -381.9781 -12.798439 -20.894299 -28.578566 11.077547 -381.9781 0 1108800 -381.97813 -381.97813 -6.1425803 -6.1054625 -10.960699 -1.3615794 -381.97813 0 1108900 -381.97813 -381.97813 -0.13859519 0.19208967 0.16877868 -0.77665392 -381.97813 0 1109000 -381.97813 -381.97813 -0.0099234841 -0.0041632974 -0.019786202 -0.0058209529 -381.97813 0 1109100 -381.97813 -381.97813 0.00010695097 7.358604e-05 0.00055146511 -0.00030419825 -381.97813 0 1109200 -381.97813 -381.97813 2.4747275e-07 -5.0694779e-07 2.4766547e-06 -1.2272886e-06 -381.97813 0 1109300 -381.97813 -381.97813 -2.0270631e-08 -3.3975264e-08 -1.5453659e-08 -1.1382971e-08 -381.97813 0 1109328 -381.97813 -381.97813 -1.8690904e-10 1.8625842e-09 -2.5689758e-10 -2.1664137e-09 -381.97813 0 Loop time of 0.760756 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.877546009 -381.978131711 -381.978131711 Force two-norm initial, final = 5.95551 7.12185e-12 Force max component initial, final = 4.70363 2.72984e-12 Final line search alpha, max atom move = 1 2.72984e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68777 | 0.68777 | 0.68777 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015529 | 0.015529 | 0.015529 | 0.0 | 2.04 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.13 Other | | 0.05636 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14920 ave 14920 max 14920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14920 Ave neighs/atom = 128.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109328 -381.26976 -381.26976 2310.6721 3171.229 801.48688 2959.3003 -381.26976 0 1109400 -381.42742 -381.42742 -289.03879 -744.58158 -190.70462 68.169833 -381.42742 0 1109500 -381.43545 -381.43545 9.5384033 -5.0417696 20.604331 13.052648 -381.43545 0 1109600 -381.43546 -381.43546 0.070004538 -0.23257703 0.27930604 0.1632846 -381.43546 0 1109700 -381.43546 -381.43546 0.085572024 0.062620815 0.090631366 0.10346389 -381.43546 0 1109764 -381.43546 -381.43546 -0.014030242 -0.0076087207 -0.010723309 -0.023758697 -381.43546 0 Loop time of 0.391514 on 1 procs for 436 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.26976202 -381.435459205 -381.435459205 Force two-norm initial, final = 5.69845 3.5196e-05 Force max component initial, final = 4.0135 3.01066e-05 Final line search alpha, max atom move = 1 3.01066e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35271 | 0.35271 | 0.35271 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078909 | 0.0078909 | 0.0078909 | 0.0 | 2.02 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.13 Other | | 0.03032 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109764 -380.55344 -380.55344 2559.8836 3296.192 1044.0397 3339.4192 -380.55344 0 1109800 -380.75029 -380.75029 -271.96826 -527.56417 72.248461 -360.58906 -380.75029 0 1109900 -380.77019 -380.77019 35.80484 108.20304 -8.1978717 7.4093533 -380.77019 0 1110000 -380.77117 -380.77117 -0.27385542 -0.075488371 -0.58232723 -0.16375066 -380.77117 0 1110100 -380.77118 -380.77118 0.091778984 0.07851081 0.23562353 -0.038797394 -380.77118 0 1110200 -380.77118 -380.77118 -2.8208114e-05 -5.5959057e-05 -7.2236484e-05 4.35712e-05 -380.77118 0 1110300 -380.77118 -380.77118 -1.0869303e-05 -1.7930255e-05 -1.6368867e-05 1.6912144e-06 -380.77118 0 1110363 -380.77118 -380.77118 2.9894796e-08 9.2672036e-08 3.4936575e-08 -3.7924223e-08 -380.77118 0 Loop time of 0.528057 on 1 procs for 599 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.553442616 -380.771175228 -380.771175228 Force two-norm initial, final = 6.35726 1.48282e-10 Force max component initial, final = 4.24862 1.18434e-10 Final line search alpha, max atom move = 1 1.18434e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47644 | 0.47644 | 0.47644 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 2.03 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.12 Other | | 0.04014 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110363 -379.911 -379.911 2403.0204 2892.9624 851.93489 3464.164 -379.911 0 1110400 -380.13701 -380.13701 617.44764 740.76996 469.20039 642.37256 -380.13701 0 1110500 -380.15637 -380.15637 -5.6216018 2.2045285 -13.033131 -6.0362027 -380.15637 0 1110600 -380.15641 -380.15641 1.6750442 4.4346659 1.8326822 -1.2422156 -380.15641 0 1110700 -380.15642 -380.15642 -0.98527846 -1.3651965 -1.6369128 0.046273968 -380.15642 0 1110800 -380.15642 -380.15642 -0.00080063741 0.020262712 -0.032552127 0.0098875031 -380.15642 0 1110900 -380.15642 -380.15642 -0.1190379 -0.082143922 -0.14103752 -0.13393225 -380.15642 0 1110977 -380.15642 -380.15642 0.0039781215 -0.040007225 0.05161833 0.00032325958 -380.15642 0 Loop time of 0.57042 on 1 procs for 614 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.910997299 -380.156417122 -380.156417122 Force two-norm initial, final = 6.26971 8.86986e-05 Force max component initial, final = 4.43081 6.63147e-05 Final line search alpha, max atom move = 1 6.63147e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51359 | 0.51359 | 0.51359 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 2.09 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.12 Other | | 0.04413 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110977 -379.45255 -379.45255 2148.0174 2344.5677 560.68826 3538.7964 -379.45255 0 1111000 -379.66466 -379.66466 -156.00919 -314.05498 247.38178 -401.35436 -379.66466 0 1111100 -379.69781 -379.69781 130.22344 71.454642 135.58066 183.63502 -379.69781 0 1111200 -379.69951 -379.69951 -8.1593989 -19.609845 1.1489121 -6.0172635 -379.69951 0 1111300 -379.69954 -379.69954 -0.57459707 -2.1531057 0.028001329 0.40131313 -379.69954 0 1111400 -379.69954 -379.69954 -3.5048686e-05 -0.00016137812 0.00045372961 -0.00039749755 -379.69954 0 1111500 -379.69954 -379.69954 -3.3094721e-08 1.1294696e-07 -1.0742057e-06 8.6197457e-07 -379.69954 0 1111600 -379.69954 -379.69954 -9.8247311e-09 -2.2748747e-09 -7.2687876e-09 -1.9930531e-08 -379.69954 0 1111642 -379.69954 -379.69954 2.1367949e-08 1.2109983e-08 2.2936649e-08 2.9057214e-08 -379.69954 0 Loop time of 0.61083 on 1 procs for 665 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.452545337 -379.699540549 -379.699540549 Force two-norm initial, final = 5.97972 5.15749e-11 Force max component initial, final = 4.54813 3.7368e-11 Final line search alpha, max atom move = 1 3.7368e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54754 | 0.54754 | 0.54754 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01261 | 0.01261 | 0.01261 | 0.0 | 2.06 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.04978 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111642 -379.25704 -379.25704 624.90287 284.67712 105.60621 1484.4253 -379.25704 0 1111700 -379.42697 -379.42697 -45.492326 -64.65935 54.566802 -126.38443 -379.42697 0 1111800 -379.43756 -379.43756 -0.081240828 -3.5622869 2.3774691 0.94109527 -379.43756 0 1111900 -379.43766 -379.43766 1.0263426 0.97716573 1.8249197 0.27694243 -379.43766 0 1112000 -379.43766 -379.43766 -0.25675071 -0.25414049 -0.26252051 -0.25359114 -379.43766 0 1112100 -379.43766 -379.43766 -0.0048071401 -0.005548803 -0.0034460115 -0.0054266059 -379.43766 0 1112200 -379.43766 -379.43766 3.6551254e-05 3.9943447e-05 2.6926135e-05 4.2784179e-05 -379.43766 0 1112300 -379.43766 -379.43766 4.8904592e-07 8.5924839e-07 1.0731527e-06 -4.6526336e-07 -379.43766 0 1112356 -379.43766 -379.43766 -6.6920297e-09 -1.5366302e-08 -8.5569289e-09 3.8471418e-09 -379.43766 0 Loop time of 0.649586 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.257043979 -379.437661105 -379.437661105 Force two-norm initial, final = 2.8089 3.27247e-11 Force max component initial, final = 1.91575 1.98449e-11 Final line search alpha, max atom move = 1 1.98449e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58704 | 0.58704 | 0.58704 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 1.97 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.13 Other | | 0.04882 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112356 -379.19716 -379.19716 -47.541037 -517.93622 -171.10879 546.4219 -379.19716 0 1112400 -379.38811 -379.38811 -31.666965 -87.754852 -143.53445 136.28841 -379.38811 0 1112500 -379.41732 -379.41732 -85.45713 -155.31336 118.83734 -219.89537 -379.41732 0 1112600 -379.41796 -379.41796 -3.0469194 -23.254838 13.64081 0.47327028 -379.41796 0 1112700 -379.41798 -379.41798 -0.74943297 -0.092793181 -1.3105235 -0.84498222 -379.41798 0 1112800 -379.41798 -379.41798 8.0525284e-05 0.00079593292 -0.00046780196 -8.6555105e-05 -379.41798 0 1112900 -379.41798 -379.41798 -6.8681956e-06 2.756328e-05 -3.5843825e-06 -4.4583484e-05 -379.41798 0 1113000 -379.41798 -379.41798 1.2073292e-07 6.0964858e-07 -6.8064591e-07 4.3319609e-07 -379.41798 0 1113100 -379.41798 -379.41798 -1.2106598e-07 -1.2106549e-07 -1.9232951e-07 -4.9802951e-08 -379.41798 0 1113175 -379.41798 -379.41798 3.4270539e-09 -1.3191352e-08 7.4842247e-09 1.5988289e-08 -379.41798 0 Loop time of 0.759619 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.197164818 -379.417982253 -379.417982253 Force two-norm initial, final = 2.22702 2.86639e-11 Force max component initial, final = 0.787328 2.06326e-11 Final line search alpha, max atom move = 1 2.06326e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68678 | 0.68678 | 0.68678 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015212 | 0.015212 | 0.015212 | 0.0 | 2.00 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.13 Other | | 0.05649 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113175 -379.43268 -379.43268 -753.9576 -1025.2208 -509.14974 -727.50224 -379.43268 0 1113200 -379.57867 -379.57867 21.018814 69.247534 -70.112232 63.92114 -379.57867 0 1113300 -379.58289 -379.58289 -33.140541 -6.1961048 -71.993707 -21.231811 -379.58289 0 1113400 -379.58331 -379.58331 3.1108694 11.233884 -11.006807 9.1055308 -379.58331 0 1113500 -379.58333 -379.58333 0.14112349 0.20327467 0.057023508 0.16307229 -379.58333 0 1113600 -379.58333 -379.58333 0.00080804092 0.00086001902 0.00035184848 0.0012122553 -379.58333 0 1113670 -379.58333 -379.58333 3.9828654e-05 5.6736654e-05 4.9889474e-05 1.2859833e-05 -379.58333 0 Loop time of 0.448707 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.432677419 -379.583331041 -379.583331041 Force two-norm initial, final = 2.43414 1.27599e-07 Force max component initial, final = 1.32512 7.32259e-08 Final line search alpha, max atom move = 1 7.32259e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40393 | 0.40393 | 0.40393 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089028 | 0.0089028 | 0.0089028 | 0.0 | 1.98 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.12 Other | | 0.03523 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113670 -379.74016 -379.74016 -1484.2074 -2277.5895 -618.35411 -1556.6787 -379.74016 0 1113700 -379.91574 -379.91574 -6.4032384 68.168221 115.06117 -202.4391 -379.91574 0 1113800 -379.91957 -379.91957 -11.699891 -11.410788 -13.204932 -10.483952 -379.91957 0 1113900 -379.91972 -379.91972 2.1057657 2.3420022 2.5536444 1.4216505 -379.91972 0 1114000 -379.91972 -379.91972 -0.00021534789 0.058230032 0.0307105 -0.089586576 -379.91972 0 1114100 -379.91972 -379.91972 -4.4400949e-07 1.2073952e-06 -2.051674e-06 -4.8774972e-07 -379.91972 0 1114172 -379.91972 -379.91972 5.9638982e-10 2.2274773e-09 -2.6900855e-09 2.2517777e-09 -379.91972 0 Loop time of 0.453433 on 1 procs for 502 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.740155214 -379.9197172 -379.9197172 Force two-norm initial, final = 3.98242 8.36958e-12 Force max component initial, final = 2.93834 3.45888e-12 Final line search alpha, max atom move = 1 3.45888e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40942 | 0.40942 | 0.40942 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009196 | 0.009196 | 0.009196 | 0.0 | 2.03 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.11 Other | | 0.03418 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114172 -380.17962 -380.17962 -1419.4028 -1805.913 -647.01578 -1805.2798 -380.17962 0 1114200 -380.344 -380.344 0.54049591 18.959496 57.018769 -74.356777 -380.344 0 1114300 -380.36803 -380.36803 6.2619466 6.3317606 13.418381 -0.96430151 -380.36803 0 1114400 -380.36859 -380.36859 -14.451471 -6.1168032 -22.111275 -15.126336 -380.36859 0 1114500 -380.36859 -380.36859 0.51401909 0.061387465 -0.12216719 1.602837 -380.36859 0 1114600 -380.36859 -380.36859 -0.13277954 -0.069173113 -0.20463632 -0.12452918 -380.36859 0 1114645 -380.36859 -380.36859 0.0083640538 0.021837265 0.017400345 -0.014145449 -380.36859 0 Loop time of 0.442764 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.179620652 -380.368591358 -380.368591358 Force two-norm initial, final = 3.63575 4.04246e-05 Force max component initial, final = 2.32259 2.79617e-05 Final line search alpha, max atom move = 1 2.79617e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39983 | 0.39983 | 0.39983 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091553 | 0.0091553 | 0.0091553 | 0.0 | 2.07 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.03317 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114645 -380.71527 -380.71527 -1460.3362 -2019.4734 -657.08491 -1704.4501 -380.71527 0 1114700 -380.91241 -380.91241 46.73484 67.341377 8.915492 63.94765 -380.91241 0 1114800 -380.93006 -380.93006 -2.0863318 -44.903197 -219.4936 258.1378 -380.93006 0 1114900 -380.93105 -380.93105 -9.0632616 -50.560482 36.815144 -13.444447 -380.93105 0 1115000 -380.93108 -380.93108 0.1577406 0.0011245071 0.17185601 0.30024127 -380.93108 0 1115100 -380.93108 -380.93108 0.1244407 0.13018476 0.075673163 0.16746419 -380.93108 0 1115200 -380.93108 -380.93108 0.034842554 0.049120374 0.029389718 0.026017571 -380.93108 0 1115300 -380.93108 -380.93108 0.017742093 0.022042489 0.062022462 -0.030838672 -380.93108 0 1115400 -380.93108 -380.93108 0.012824957 0.14735578 -0.074620939 -0.034259972 -380.93108 0 1115500 -380.93108 -380.93108 0.0003248876 -0.00024997711 0.00064515609 0.00057948381 -380.93108 0 1115600 -380.93108 -380.93108 4.8935698e-06 -2.9116365e-06 6.6123909e-06 1.0979955e-05 -380.93108 0 1115700 -380.93108 -380.93108 -3.1823948e-08 -9.9434914e-08 1.5727332e-07 -1.5331025e-07 -380.93108 0 1115732 -380.93108 -380.93108 -7.8880688e-08 -1.1933623e-07 -5.8914274e-08 -5.8391564e-08 -380.93108 0 Loop time of 1.00223 on 1 procs for 1087 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.71527331 -380.931077381 -380.931077381 Force two-norm initial, final = 3.6814 1.85638e-10 Force max component initial, final = 2.5844 1.51627e-10 Final line search alpha, max atom move = 1 1.51627e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89337 | 0.89337 | 0.89337 | 0.0 | 89.14 Neigh | 0.01262 | 0.01262 | 0.01262 | 0.0 | 1.26 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 2.00 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.12 Other | | 0.07475 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115732 -381.34825 -381.34825 -1974.3184 -2762.0961 -984.14871 -2176.7105 -381.34825 0 1115800 -381.57343 -381.57343 -261.8152 27.80703 -683.35774 -129.89489 -381.57343 0 1115900 -381.58974 -381.58974 6.0215647 -19.105252 120.35001 -83.180068 -381.58974 0 1116000 -381.59898 -381.59898 2.3511281 6.7229234 8.8581389 -8.527678 -381.59898 0 1116100 -384.43921 -384.43921 -265.78856 507.07 -842.39482 -462.04086 -384.43921 0 1116200 -384.4525 -384.4525 -50.319785 5.8184672 -109.02675 -47.75107 -384.4525 0 1116300 -384.45269 -384.45269 -4.5702832 -2.2048683 -6.8544577 -4.6515237 -384.45269 0 1116400 -384.4527 -384.4527 -0.087361541 -0.23306855 -0.073094691 0.044078622 -384.4527 0 1116500 -384.4527 -384.4527 -4.8886471e-05 -9.8858867e-06 -4.8695496e-05 -8.807803e-05 -384.4527 0 1116594 -384.4527 -384.4527 3.8243012e-09 1.4600394e-10 2.5183547e-09 8.8085451e-09 -384.4527 0 Loop time of 0.847723 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.348254697 -384.452697302 -384.452697302 Force two-norm initial, final = 4.73104 1.25147e-11 Force max component initial, final = 3.51161 1.12202e-11 Final line search alpha, max atom move = 1 1.12202e-11 Iterations, force evaluations = 862 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7207 | 0.7207 | 0.7207 | 0.0 | 85.02 Neigh | 0.046524 | 0.046524 | 0.046524 | 0.0 | 5.49 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 2.23 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.11 Other | | 0.06048 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15344 ave 15344 max 15344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15344 Ave neighs/atom = 132.276 Neighbor list builds = 114 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116594 -384.72445 -384.72445 -1959.2284 -2704.5834 -1475.0746 -1698.0273 -384.72445 0 1116600 -384.81743 -384.81743 -445.32663 -284.49188 -421.43029 -630.05772 -384.81743 0 1116700 -384.85758 -384.85758 2.5660254 -0.23919888 4.5485875 3.3886876 -384.85758 0 1116800 -384.85761 -384.85761 -0.056819137 -0.053204365 -0.14599535 0.028742306 -384.85761 0 1116900 -384.85761 -384.85761 8.1712913e-05 -0.00073625061 0.0065907402 -0.0056093509 -384.85761 0 1116911 -384.85761 -384.85761 9.3214377e-05 -0.00069573804 0.0081713936 -0.0071960125 -384.85761 0 Loop time of 0.300042 on 1 procs for 317 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.724445072 -384.857607208 -384.857607208 Force two-norm initial, final = 4.45521 1.38625e-05 Force max component initial, final = 3.344 1.0071e-05 Final line search alpha, max atom move = 1 1.0071e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26797 | 0.26797 | 0.26797 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096164 | 0.0096164 | 0.0096164 | 0.0 | 3.21 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.11 Other | | 0.02203 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116911 -385.03275 -385.03275 -1494.67 -1988.867 -1045.0377 -1450.1054 -385.03275 0 1117000 -385.0889 -385.0889 -10.978458 32.297357 -30.606896 -34.625833 -385.0889 0 1117100 -385.08935 -385.08935 7.0043228 -0.97486349 8.3671973 13.620635 -385.08935 0 1117200 -385.08937 -385.08937 -0.010927329 -0.0051264258 0.14563845 -0.17329401 -385.08937 0 1117300 -385.08937 -385.08937 -0.00037075082 -8.4396085e-05 -0.0011233183 9.5461897e-05 -385.08937 0 1117400 -385.08937 -385.08937 -8.0335386e-09 -3.0362246e-08 7.338395e-10 5.5277907e-09 -385.08937 0 1117441 -385.08937 -385.08937 6.708984e-09 1.2569382e-08 9.6426567e-09 -2.0850866e-09 -385.08937 0 Loop time of 0.507235 on 1 procs for 530 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.032751398 -385.089366751 -385.089366751 Force two-norm initial, final = 3.3756 2.04467e-11 Force max component initial, final = 2.45051 1.54809e-11 Final line search alpha, max atom move = 1 1.54809e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4574 | 0.4574 | 0.4574 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096617 | 0.0096617 | 0.0096617 | 0.0 | 1.90 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.12 Other | | 0.03948 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15136 ave 15136 max 15136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15136 Ave neighs/atom = 130.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117441 -384.96649 -384.96649 589.86247 -501.17689 538.01734 1732.747 -384.96649 0 1117500 -384.98866 -384.98866 -57.067499 0.64751952 -80.878733 -90.971283 -384.98866 0 1117600 -384.98939 -384.98939 -2.1427883 -4.2573657 -0.19631305 -1.9746862 -384.98939 0 1117673 -384.98939 -384.98939 -0.0066262304 -0.0044322846 -0.0073521415 -0.0080942652 -384.98939 0 Loop time of 0.212482 on 1 procs for 232 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.966487334 -384.989386803 -384.989386803 Force two-norm initial, final = 2.35757 1.52204e-05 Force max component initial, final = 2.13088 9.94686e-06 Final line search alpha, max atom move = 1 9.94686e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19211 | 0.19211 | 0.19211 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043325 | 0.0043325 | 0.0043325 | 0.0 | 2.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.12 Other | | 0.01576 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15148 Ave neighs/atom = 130.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117673 -385.04465 -385.04465 -1081.011 -1149.8892 -636.91459 -1456.2294 -385.04465 0 1117700 -385.08763 -385.08763 -70.86242 -146.54184 -132.82851 66.783093 -385.08763 0 1117800 -385.09087 -385.09087 -4.0333536 -2.8401367 -1.2804455 -7.9794787 -385.09087 0 1117900 -385.09093 -385.09093 0.4845923 1.229755 0.3217873 -0.097765421 -385.09093 0 1118000 -385.09093 -385.09093 0.113184 0.32902925 0.39737296 -0.38685021 -385.09093 0 1118100 -385.09093 -385.09093 0.0004111224 0.0018005966 0.00011271144 -0.00067994085 -385.09093 0 1118108 -385.09093 -385.09093 0.0012264039 0.0016187421 0.0011345106 0.0009259589 -385.09093 0 Loop time of 0.40091 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.044649843 -385.090928397 -385.090928397 Force two-norm initial, final = 2.50525 4.02007e-06 Force max component initial, final = 1.79401 1.99314e-06 Final line search alpha, max atom move = 1 1.99314e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36294 | 0.36294 | 0.36294 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082507 | 0.0082507 | 0.0082507 | 0.0 | 2.06 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.12 Other | | 0.02916 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118108 -385.16296 -385.16296 -801.73862 -416.25792 -567.62087 -1421.3371 -385.16296 0 1118200 -385.20834 -385.20834 16.462436 -6.034393 20.842927 34.578775 -385.20834 0 1118300 -385.20845 -385.20845 1.9064756 -3.9159797 3.8920705 5.7433359 -385.20845 0 1118400 -385.20845 -385.20845 0.055661654 0.10280972 0.033406492 0.030768752 -385.20845 0 1118500 -385.20845 -385.20845 -0.0016441507 -0.015674101 -0.001162347 0.011903996 -385.20845 0 1118600 -385.20845 -385.20845 1.5697727e-05 1.5150286e-05 1.5842029e-05 1.6100867e-05 -385.20845 0 1118643 -385.20845 -385.20845 -6.0736953e-06 -7.5820182e-06 -3.4501815e-06 -7.188886e-06 -385.20845 0 Loop time of 0.482258 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.162958933 -385.208450753 -385.208450753 Force two-norm initial, final = 2.05848 1.35502e-08 Force max component initial, final = 1.74851 9.30399e-09 Final line search alpha, max atom move = 1 9.30399e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43728 | 0.43728 | 0.43728 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092111 | 0.0092111 | 0.0092111 | 0.0 | 1.91 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.12 Other | | 0.0351 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118643 -385.30158 -385.30158 -450.28195 98.398357 -92.807805 -1356.4364 -385.30158 0 1118700 -385.37067 -385.37067 24.828826 47.263342 29.36114 -2.1380056 -385.37067 0 1118800 -385.37396 -385.37396 6.3966294 10.188787 -5.2311539 14.232255 -385.37396 0 1118900 -385.37397 -385.37397 -0.40118068 -0.30498246 -0.25555673 -0.64300285 -385.37397 0 1118975 -385.37397 -385.37397 0.00027204271 0.00037986826 0.00046353148 -2.7271622e-05 -385.37397 0 Loop time of 0.317409 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.301575417 -385.373974043 -385.373974043 Force two-norm initial, final = 1.80252 1.50679e-06 Force max component initial, final = 1.66477 5.66417e-07 Final line search alpha, max atom move = 1 5.66417e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28916 | 0.28916 | 0.28916 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057554 | 0.0057554 | 0.0057554 | 0.0 | 1.81 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.11 Other | | 0.02209 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118975 -385.51538 -385.51538 -742.69527 838.42484 -272.76897 -2793.7417 -385.51538 0 1119000 -385.6722 -385.6722 131.52534 373.07945 -485.85882 507.35539 -385.6722 0 1119100 -385.73816 -385.73816 -11.753253 -7.1021107 -31.264015 3.1063657 -385.73816 0 1119200 -385.73823 -385.73823 10.069491 18.750022 -1.7689949 13.227447 -385.73823 0 1119300 -385.73824 -385.73824 0.2254382 0.96739025 -1.4641306 1.1730549 -385.73824 0 1119400 -385.73824 -385.73824 0.086730979 0.11946579 0.038338955 0.10238819 -385.73824 0 1119500 -385.73824 -385.73824 0.016412345 0.020944526 0.01783982 0.010452688 -385.73824 0 1119600 -385.73824 -385.73824 0.00015325393 0.00056677718 0.00013878412 -0.00024579951 -385.73824 0 1119700 -385.73824 -385.73824 1.6078847e-05 1.5248794e-05 -3.3967033e-05 6.695478e-05 -385.73824 0 1119770 -385.73824 -385.73824 -4.2983844e-09 -2.3129048e-09 -6.158018e-09 -4.4242305e-09 -385.73824 0 Loop time of 0.773163 on 1 procs for 795 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.515382279 -385.738243093 -385.738243093 Force two-norm initial, final = 3.66074 1.17054e-11 Force max component initial, final = 3.41656 7.47651e-12 Final line search alpha, max atom move = 1 7.47651e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69524 | 0.69524 | 0.69524 | 0.0 | 89.92 Neigh | 0.0046651 | 0.0046651 | 0.0046651 | 0.0 | 0.60 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 1.92 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.12 Other | | 0.05738 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119770 -385.75578 -385.75578 560.53703 3620.0186 165.42601 -2103.8335 -385.75578 0 1119800 -385.96974 -385.96974 -283.70799 -829.0714 180.78446 -202.83703 -385.96974 0 1119900 -386.26619 -386.26619 -114.86405 -243.30692 59.371594 -160.65683 -386.26619 0 1120000 -386.27382 -386.27382 -25.74374 -7.6208929 -34.227873 -35.382453 -386.27382 0 1120100 -386.27389 -386.27389 1.4200297 -0.19310692 -2.1086493 6.5618453 -386.27389 0 1120200 -386.27389 -386.27389 -0.017267726 -0.035170389 -0.0041653922 -0.012467396 -386.27389 0 1120252 -386.27389 -386.27389 0.011894667 0.019108374 0.013161525 0.0034141019 -386.27389 0 Loop time of 0.480726 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.755778153 -386.273888343 -386.273888343 Force two-norm initial, final = 5.17494 2.80839e-05 Force max component initial, final = 4.39726 2.26863e-05 Final line search alpha, max atom move = 1 2.26863e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43602 | 0.43602 | 0.43602 | 0.0 | 90.70 Neigh | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.26 Comm | 0.0089226 | 0.0089226 | 0.0089226 | 0.0 | 1.86 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.11 Other | | 0.0339 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2127 ave 2127 max 2127 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120252 -386.04895 -386.04895 826.23024 2877.0424 422.82229 -821.17398 -386.04895 0 1120300 -386.55283 -386.55283 -357.94708 -590.91442 170.55692 -653.48375 -386.55283 0 1120400 -386.55858 -386.55858 -2.1400767 -2.5045061 -1.6963018 -2.2194222 -386.55858 0 1120500 -386.55865 -386.55865 0.5133938 -0.13587664 0.48114776 1.1949103 -386.55865 0 1120600 -386.55865 -386.55865 -0.1659152 -0.098339279 -0.21764281 -0.1817635 -386.55865 0 1120700 -386.55865 -386.55865 -3.9528105e-05 -0.00014282156 5.6861554e-06 1.8551093e-05 -386.55865 0 1120800 -386.55865 -386.55865 -2.0831149e-08 -5.876521e-08 2.2944733e-08 -2.6672971e-08 -386.55865 0 1120868 -386.55865 -386.55865 -1.5549915e-09 -1.5093295e-09 -2.2614888e-09 -8.9415627e-10 -386.55865 0 Loop time of 0.604938 on 1 procs for 616 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.04894947 -386.558651099 -386.558651099 Force two-norm initial, final = 4.00634 3.92997e-12 Force max component initial, final = 3.45395 2.70805e-12 Final line search alpha, max atom move = 1 2.70805e-12 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54987 | 0.54987 | 0.54987 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011074 | 0.011074 | 0.011074 | 0.0 | 1.83 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.11 Other | | 0.04321 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120868 -384.76 -384.76 4073.9445 6320.3761 479.0432 5422.414 -384.76 0 1120900 -385.2962 -385.2962 -344.88675 15.470994 -300.33032 -749.80091 -385.2962 0 1121000 -385.30749 -385.30749 1.79027 0.15071636 1.7815093 3.4385843 -385.30749 0 1121100 -385.30751 -385.30751 -0.035685824 -0.022987744 -0.040962336 -0.043107393 -385.30751 0 1121200 -385.30751 -385.30751 -3.5481473e-05 9.6685441e-05 -0.00016041021 -4.2719649e-05 -385.30751 0 1121300 -385.30751 -385.30751 1.5971475e-08 9.8705426e-09 1.7975074e-08 2.0068809e-08 -385.30751 0 1121373 -385.30751 -385.30751 -6.2701744e-10 -3.6404557e-10 -1.5842891e-09 6.728235e-11 -385.30751 0 Loop time of 0.491453 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.760001011 -385.307510705 -385.307510705 Force two-norm initial, final = 10.2253 2.81109e-12 Force max component initial, final = 7.562 1.90653e-12 Final line search alpha, max atom move = 1 1.90653e-12 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44655 | 0.44655 | 0.44655 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091734 | 0.0091734 | 0.0091734 | 0.0 | 1.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.11 Other | | 0.03509 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121373 -382.35014 -382.35014 5878.679 6239.2018 639.49914 10757.336 -382.35014 0 1121400 -383.3923 -383.3923 -1330.8528 -1394.8856 -2762.6291 164.95635 -383.3923 0 1121500 -383.52619 -383.52619 -40.130594 -81.153022 -17.332106 -21.906654 -383.52619 0 1121600 -383.53306 -383.53306 -119.26558 -235.93933 -41.110155 -80.747255 -383.53306 0 1121700 -383.53437 -383.53437 -1.7441925 -1.7610417 -5.963241 2.4917051 -383.53437 0 1121800 -383.53443 -383.53443 -0.85890794 0.45165676 1.869075 -4.8974556 -383.53443 0 1121900 -383.53444 -383.53444 -0.0013552678 -0.085647395 0.23182358 -0.15024199 -383.53444 0 1122000 -383.53444 -383.53444 0.0043107025 -0.0037711697 0.013611867 0.00309141 -383.53444 0 1122100 -383.53444 -383.53444 7.0294698e-05 0.00063878918 -0.0012961321 0.00086822702 -383.53444 0 1122200 -383.53444 -383.53444 4.3705126e-09 3.4871164e-08 5.2943256e-09 -2.7053952e-08 -383.53444 0 1122300 -383.53444 -383.53444 -2.79998e-09 -1.2815811e-09 -4.5177669e-09 -2.6005919e-09 -383.53444 0 1122306 -383.53444 -383.53444 -2.1964067e-09 -1.6869787e-09 -3.0287514e-09 -1.8734899e-09 -383.53444 0 Loop time of 0.887027 on 1 procs for 933 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.350139166 -383.534436241 -383.534436241 Force two-norm initial, final = 15.3123 6.52049e-12 Force max component initial, final = 12.9225 3.69576e-12 Final line search alpha, max atom move = 1 3.69576e-12 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79418 | 0.79418 | 0.79418 | 0.0 | 89.53 Neigh | 0.010306 | 0.010306 | 0.010306 | 0.0 | 1.16 Comm | 0.017607 | 0.017607 | 0.017607 | 0.0 | 1.98 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.11 Other | | 0.06376 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122306 -381.71406 -381.71406 3996.2148 1755.4891 392.59802 9840.5573 -381.71406 0 1122400 -382.59048 -382.59048 68.829759 314.86126 -189.786 81.414018 -382.59048 0 1122500 -382.61275 -382.61275 -29.118804 5.0052906 -31.137511 -61.224192 -382.61275 0 1122600 -382.61312 -382.61312 7.9287943 5.0495209 5.797176 12.939686 -382.61312 0 1122700 -382.61312 -382.61312 0.62525504 -0.46202555 0.85937889 1.4784118 -382.61312 0 1122800 -382.61312 -382.61312 0.00030842913 0.005832536 -0.0017077727 -0.0031994759 -382.61312 0 1122808 -382.61312 -382.61312 0.0036312296 0.00019285251 0.0067060906 0.0039947458 -382.61312 0 Loop time of 0.486007 on 1 procs for 502 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.714063658 -382.613122144 -382.613122144 Force two-norm initial, final = 12.4699 9.6278e-06 Force max component initial, final = 11.9965 8.28371e-06 Final line search alpha, max atom move = 1 8.28371e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41746 | 0.41746 | 0.41746 | 0.0 | 85.90 Neigh | 0.024214 | 0.024214 | 0.024214 | 0.0 | 4.98 Comm | 0.010155 | 0.010155 | 0.010155 | 0.0 | 2.09 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.11 Other | | 0.03357 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2143 ave 2143 max 2143 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122808 -381.57615 -381.57615 3756.2967 1883.1177 258.92766 9126.8448 -381.57615 0 1122900 -381.93475 -381.93475 -121.97882 -47.992326 -133.24298 -184.70114 -381.93475 0 1123000 -381.94152 -381.94152 -78.787197 -90.073391 -85.616388 -60.671812 -381.94152 0 1123100 -381.94202 -381.94202 -2.2284593 -1.3729664 -3.5368367 -1.7755747 -381.94202 0 1123200 -381.94204 -381.94204 -0.28151149 -0.19022503 -0.0096738098 -0.64463564 -381.94204 0 1123300 -381.94204 -381.94204 -0.060170165 -0.017518376 -0.11645024 -0.046541882 -381.94204 0 1123400 -381.94204 -381.94204 -0.022143234 -0.01674103 0.020077506 -0.069766179 -381.94204 0 1123500 -381.94204 -381.94204 -0.031805171 0.028546814 -0.12736209 0.0033997596 -381.94204 0 1123565 -381.94204 -381.94204 0.0006816728 0.0019468619 -0.0022530414 0.0023511979 -381.94204 0 Loop time of 0.731312 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.576149614 -381.942040684 -381.942040684 Force two-norm initial, final = 11.6738 4.91941e-06 Force max component initial, final = 11.2769 2.89423e-06 Final line search alpha, max atom move = 1 2.89423e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63621 | 0.63621 | 0.63621 | 0.0 | 87.00 Neigh | 0.026404 | 0.026404 | 0.026404 | 0.0 | 3.61 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 2.07 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.11 Other | | 0.05258 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 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: 15152 ave 15152 max 15152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15152 Ave neighs/atom = 130.621 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123565 -381.46858 -381.46858 2164.0266 311.85559 241.85724 5938.3668 -381.46858 0 1123600 -381.61659 -381.61659 -866.21394 -1563.3741 -2007.9813 972.71358 -381.61659 0 1123700 -381.65727 -381.65727 21.773306 45.875949 -9.6336476 29.077616 -381.65727 0 1123800 -381.65919 -381.65919 -9.8750924 -15.154328 -9.6119445 -4.8590044 -381.65919 0 1123900 -381.65924 -381.65924 -0.38641689 -2.0438767 0.072015394 0.81261059 -381.65924 0 1124000 -381.65925 -381.65925 -0.8385815 -1.5864918 -0.58990144 -0.33935127 -381.65925 0 1124100 -381.65925 -381.65925 -0.53812348 -0.39076173 -0.38076211 -0.84284661 -381.65925 0 1124200 -381.65925 -381.65925 0.1058428 0.11006245 0.069262854 0.13820309 -381.65925 0 1124300 -381.65925 -381.65925 -0.00085632968 -0.0027073625 0.016713748 -0.016575375 -381.65925 0 1124400 -381.65925 -381.65925 -9.5251743e-05 -0.00011768278 -3.8734853e-05 -0.0001293376 -381.65925 0 1124500 -381.65925 -381.65925 -5.6755266e-07 -6.4546218e-07 -6.8916335e-07 -3.6803246e-07 -381.65925 0 1124530 -381.65925 -381.65925 -7.2408603e-09 -9.4263389e-09 -6.4758244e-09 -5.8204175e-09 -381.65925 0 Loop time of 0.915512 on 1 procs for 965 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.468576473 -381.659246549 -381.659246549 Force two-norm initial, final = 7.52644 3.43129e-11 Force max component initial, final = 7.41716 1.18905e-11 Final line search alpha, max atom move = 1 1.18905e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80265 | 0.80265 | 0.80265 | 0.0 | 87.67 Neigh | 0.026527 | 0.026527 | 0.026527 | 0.0 | 2.90 Comm | 0.018925 | 0.018925 | 0.018925 | 0.0 | 2.07 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.12 Other | | 0.06616 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124530 -381.51444 -381.51444 1807.9269 1038.5693 465.86231 3919.349 -381.51444 0 1124600 -381.58778 -381.58778 2.5504804 47.863933 -42.383927 2.1714352 -381.58778 0 1124700 -381.59075 -381.59075 -36.908378 -59.28709 -2.9422117 -48.495834 -381.59075 0 1124800 -381.59082 -381.59082 -0.25467527 -1.6561817 -0.18843832 1.0805942 -381.59082 0 1124900 -381.59082 -381.59082 -0.053251219 0.30652559 0.092079017 -0.55835827 -381.59082 0 1125000 -381.59082 -381.59082 -0.014044842 -0.024730563 0.00062977275 -0.018033737 -381.59082 0 1125100 -381.59082 -381.59082 0.00031880976 -0.0036613524 0.00051201435 0.0041057673 -381.59082 0 1125200 -381.59082 -381.59082 0.00020593082 -9.7982711e-05 0.00049142433 0.00022435086 -381.59082 0 1125300 -381.59082 -381.59082 -5.3995783e-07 -8.4300697e-07 -4.4563194e-07 -3.312346e-07 -381.59082 0 1125355 -381.59082 -381.59082 -3.4829742e-08 -1.4169543e-08 -3.4072245e-08 -5.6247437e-08 -381.59082 0 Loop time of 0.772227 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.514435693 -381.590819867 -381.590819867 Force two-norm initial, final = 5.21618 8.54585e-11 Force max component initial, final = 4.94045 7.09593e-11 Final line search alpha, max atom move = 1 7.09593e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69022 | 0.69022 | 0.69022 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023826 | 0.023826 | 0.023826 | 0.0 | 3.09 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.12 Other | | 0.05708 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125355 -381.48447 -381.48447 1667.7019 1920.6262 444.00936 2638.47 -381.48447 0 1125400 -381.52876 -381.52876 -265.48168 -566.98521 31.366869 -260.8267 -381.52876 0 1125500 -381.53369 -381.53369 -8.9639973 -8.260077 -10.30021 -8.3317051 -381.53369 0 1125600 -381.53388 -381.53388 -0.73231017 -2.4665977 0.62546806 -0.35580091 -381.53388 0 1125700 -381.53389 -381.53389 -0.76186525 -2.0994883 8.7766794 -8.9627868 -381.53389 0 1125800 -381.5339 -381.5339 -0.17980011 0.0017613241 -0.13706757 -0.40409409 -381.5339 0 1125900 -381.5339 -381.5339 -0.0086683248 -0.010536983 -0.039948926 0.024480934 -381.5339 0 1126000 -381.5339 -381.5339 0.00039792214 0.00079669681 0.00055122001 -0.0001541504 -381.5339 0 1126100 -381.5339 -381.5339 7.6305376e-07 7.9639367e-07 7.4829115e-07 7.4447646e-07 -381.5339 0 1126177 -381.5339 -381.5339 -1.5349851e-10 -9.6656565e-10 1.8512521e-09 -1.345182e-09 -381.5339 0 Loop time of 0.758147 on 1 procs for 822 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.484466755 -381.533900823 -381.533900823 Force two-norm initial, final = 4.22682 6.53172e-12 Force max component initial, final = 3.3405 2.39402e-12 Final line search alpha, max atom move = 1 2.39402e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68125 | 0.68125 | 0.68125 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 2.00 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.12 Other | | 0.06064 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126177 -381.27052 -381.27052 2121.7143 2806.4967 1326.2345 2232.4116 -381.27052 0 1126200 -381.3183 -381.3183 -4.1091175 50.657158 -169.82961 106.8451 -381.3183 0 1126300 -381.33354 -381.33354 -11.218748 -20.106568 -10.541776 -3.0078995 -381.33354 0 1126400 -381.33374 -381.33374 2.7633986 1.6828945 3.8173844 2.7899169 -381.33374 0 1126500 -381.33375 -381.33375 0.23932261 -0.49134916 1.7218541 -0.51253708 -381.33375 0 1126600 -381.33375 -381.33375 0.043631153 0.072400765 -0.0071601321 0.065652826 -381.33375 0 1126687 -381.33375 -381.33375 -0.0031753984 -0.005645298 -0.0027745964 -0.0011063007 -381.33375 0 Loop time of 0.465824 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.270520168 -381.333746326 -381.333746326 Force two-norm initial, final = 4.89944 8.24781e-06 Force max component initial, final = 3.56709 7.19763e-06 Final line search alpha, max atom move = 1 7.19763e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42208 | 0.42208 | 0.42208 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090714 | 0.0090714 | 0.0090714 | 0.0 | 1.95 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.03397 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126687 -380.84513 -380.84513 1967.2631 2699.5993 1370.9544 1831.2355 -380.84513 0 1126700 -380.93159 -380.93159 165.06089 272.43356 38.317109 184.432 -380.93159 0 1126800 -380.95003 -380.95003 13.699941 8.9265717 -42.781219 74.95447 -380.95003 0 1126900 -380.9504 -380.9504 0.38131682 -2.3379576 -1.959772 5.44168 -380.9504 0 1127000 -380.9504 -380.9504 -0.017561343 -0.033397345 -0.1469586 0.12767192 -380.9504 0 1127100 -380.9504 -380.9504 0.0022954746 0.0015236722 0.0013066864 0.0040560653 -380.9504 0 1127200 -380.9504 -380.9504 1.630533e-06 1.921161e-06 8.5163787e-06 -5.5459407e-06 -380.9504 0 1127300 -380.9504 -380.9504 2.0157862e-08 6.0005654e-08 -2.2491095e-08 2.2959027e-08 -380.9504 0 1127391 -380.9504 -380.9504 -8.9894799e-09 -3.6563148e-09 -9.9702832e-09 -1.3341842e-08 -380.9504 0 Loop time of 0.654952 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.845128819 -380.950401753 -380.950401753 Force two-norm initial, final = 4.63181 2.20978e-11 Force max component initial, final = 3.44737 1.70667e-11 Final line search alpha, max atom move = 1 1.70667e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59266 | 0.59266 | 0.59266 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01288 | 0.01288 | 0.01288 | 0.0 | 1.97 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.12 Other | | 0.04847 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127391 -380.28631 -380.28631 2097.7646 2865.4894 1554.5814 1873.2229 -380.28631 0 1127400 -380.43215 -380.43215 -1455.4475 -2419.0962 -2453.939 506.69276 -380.43215 0 1127500 -380.47175 -380.47175 -5.6513368 2.2950032 -10.547026 -8.701988 -380.47175 0 1127600 -380.47325 -380.47325 -1.0270297 -2.0900108 0.06959422 -1.0606726 -380.47325 0 1127700 -380.47325 -380.47325 0.021279728 0.30321421 -0.15211163 -0.087263393 -380.47325 0 1127800 -380.47325 -380.47325 0.0037455433 0.035676969 -0.024648303 0.00020796367 -380.47325 0 1127900 -380.47325 -380.47325 -0.0013231192 0.0011081137 -0.00090834705 -0.0041691241 -380.47325 0 1128000 -380.47325 -380.47325 5.2318281e-05 7.5239966e-05 2.7094753e-05 5.4620124e-05 -380.47325 0 1128100 -380.47325 -380.47325 -3.206329e-07 -4.1546985e-07 -4.0740811e-07 -1.3902075e-07 -380.47325 0 1128200 -380.47325 -380.47325 2.5030557e-09 2.9095546e-09 2.6482027e-09 1.95141e-09 -380.47325 0 1128274 -380.47325 -380.47325 -3.1011231e-11 2.1032626e-09 -2.9585145e-09 7.622183e-10 -380.47325 0 Loop time of 0.817823 on 1 procs for 883 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.286307586 -380.473247119 -380.473247119 Force two-norm initial, final = 5.08041 5.25726e-12 Force max component initial, final = 3.67283 3.80523e-12 Final line search alpha, max atom move = 1 3.80523e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73944 | 0.73944 | 0.73944 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015943 | 0.015943 | 0.015943 | 0.0 | 1.95 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.12 Other | | 0.06127 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128274 -379.82657 -379.82657 1605.5856 1726.7429 1304.0903 1785.9237 -379.82657 0 1128300 -379.99131 -379.99131 -108.36082 -141.05477 -105.81545 -78.212243 -379.99131 0 1128400 -380.01065 -380.01065 2.8616751 10.646687 -7.9384317 5.8767704 -380.01065 0 1128500 -380.01092 -380.01092 13.769619 11.784748 22.478729 7.0453812 -380.01092 0 1128600 -380.01095 -380.01095 -0.91751421 -0.7384185 -0.75335339 -1.2607708 -380.01095 0 1128700 -380.01095 -380.01095 -0.017144716 -0.016553167 -0.015774387 -0.019106594 -380.01095 0 1128800 -380.01095 -380.01095 -0.0015350958 -0.002466186 -0.0021791627 4.0061135e-05 -380.01095 0 1128900 -380.01095 -380.01095 -7.5773644e-05 2.4201815e-05 -0.00011457135 -0.0001369514 -380.01095 0 1128970 -380.01095 -380.01095 -2.7544012e-06 -4.127243e-06 -3.0964471e-06 -1.0395134e-06 -380.01095 0 Loop time of 0.62231 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.826574865 -380.010953854 -380.010953854 Force two-norm initial, final = 4.04867 7.13003e-09 Force max component initial, final = 2.29775 5.31875e-09 Final line search alpha, max atom move = 1 5.31875e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55923 | 0.55923 | 0.55923 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012416 | 0.012416 | 0.012416 | 0.0 | 2.00 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.12 Other | | 0.04976 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128970 -379.50497 -379.50497 1517.9163 1446.3754 1235.8748 1871.4987 -379.50497 0 1129000 -379.67434 -379.67434 -318.38074 -248.15266 -453.32784 -253.66172 -379.67434 0 1129100 -379.69365 -379.69365 -64.3021 -45.391987 -89.761193 -57.75312 -379.69365 0 1129200 -379.69394 -379.69394 -1.9068776 -3.1697844 -1.3664497 -1.1843987 -379.69394 0 1129300 -379.69394 -379.69394 -0.038567306 -0.03194356 -0.048650067 -0.035108289 -379.69394 0 1129400 -379.69394 -379.69394 -1.3291026e-06 -8.5956104e-07 -2.7953491e-06 -3.3239773e-07 -379.69394 0 1129500 -379.69394 -379.69394 -5.0795502e-09 -1.0374047e-08 -3.5514693e-09 -1.3131346e-09 -379.69394 0 1129508 -379.69394 -379.69394 2.2834541e-09 -2.4927905e-10 -6.9693955e-10 7.7965809e-09 -379.69394 0 Loop time of 0.488177 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.504966864 -379.693942877 -379.693942877 Force two-norm initial, final = 3.97731 1.07524e-11 Force max component initial, final = 2.41382 1.00622e-11 Final line search alpha, max atom move = 1 1.00622e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44034 | 0.44034 | 0.44034 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099983 | 0.0099983 | 0.0099983 | 0.0 | 2.05 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.12 Other | | 0.03713 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129508 -379.39425 -379.39425 465.25119 23.173556 639.30578 733.27423 -379.39425 0 1129600 -379.59241 -379.59241 -8.4085035 -0.81955599 18.262066 -42.66802 -379.59241 0 1129700 -379.59557 -379.59557 -8.800038 1.1264971 3.9100807 -31.436692 -379.59557 0 1129800 -379.5956 -379.5956 -3.1572998 -4.295953 -1.9847933 -3.1911531 -379.5956 0 1129900 -379.5956 -379.5956 7.6477809e-05 0.00026559674 -0.0014529185 0.0014167552 -379.5956 0 1130000 -379.5956 -379.5956 -3.8807963e-08 3.133763e-09 9.572117e-08 -2.1527882e-07 -379.5956 0 1130100 -379.5956 -379.5956 1.2366575e-09 3.2098044e-08 -1.2942755e-08 -1.5445316e-08 -379.5956 0 1130154 -379.5956 -379.5956 1.3135458e-08 2.0058519e-08 -1.6769801e-09 2.1024835e-08 -379.5956 0 Loop time of 0.589012 on 1 procs for 646 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.394249644 -379.59559721 -379.59559721 Force two-norm initial, final = 2.27202 3.83981e-11 Force max component initial, final = 0.947493 2.71633e-11 Final line search alpha, max atom move = 1 2.71633e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53221 | 0.53221 | 0.53221 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011565 | 0.011565 | 0.011565 | 0.0 | 1.96 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.13 Other | | 0.04437 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130154 -379.56477 -379.56477 -370.35015 -792.01853 205.8828 -524.91472 -379.56477 0 1130200 -379.71741 -379.71741 -104.94843 56.443048 -253.30122 -117.98711 -379.71741 0 1130300 -379.7221 -379.7221 19.592165 -1.6458238 35.802509 24.619811 -379.7221 0 1130400 -379.72215 -379.72215 -1.3367501 -4.0126295 6.3225284 -6.3201492 -379.72215 0 1130500 -379.72215 -379.72215 -0.18083495 -0.89223302 0.50558103 -0.15585285 -379.72215 0 1130600 -379.72215 -379.72215 0.0015063955 0.0077656943 -0.0042973508 0.0010508431 -379.72215 0 1130700 -379.72215 -379.72215 0.00043878644 0.00099865471 0.0018108243 -0.0014931197 -379.72215 0 1130800 -379.72215 -379.72215 0.00094362337 0.00056518188 0.0012055926 0.0010600956 -379.72215 0 1130900 -379.72215 -379.72215 2.4753748e-06 2.5193332e-06 3.2667031e-06 1.640088e-06 -379.72215 0 1131000 -379.72215 -379.72215 2.4848618e-09 5.3464301e-09 2.2932135e-09 -1.8505813e-10 -379.72215 0 1131026 -379.72215 -379.72215 -3.5631016e-09 -7.5875987e-09 -2.3101021e-09 -7.9160402e-10 -379.72215 0 Loop time of 0.791008 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.564772675 -379.722153878 -379.722153878 Force two-norm initial, final = 2.15474 1.04328e-11 Force max component initial, final = 1.02194 9.77208e-12 Final line search alpha, max atom move = 1 9.77208e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71511 | 0.71511 | 0.71511 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 1.94 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.12 Other | | 0.05937 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131026 -379.81032 -379.81032 -1010.773 -1617.3491 -95.246415 -1319.7235 -379.81032 0 1131100 -379.97221 -379.97221 6.7323404 96.391141 -52.785545 -23.408575 -379.97221 0 1131200 -379.97267 -379.97267 -13.054777 -4.4031961 -16.429239 -18.331896 -379.97267 0 1131300 -379.97267 -379.97267 0.14403763 0.016177002 0.04401995 0.37191595 -379.97267 0 1131400 -379.97267 -379.97267 -3.0817151e-05 -0.0010629475 0.0004900464 0.0004804497 -379.97267 0 1131500 -379.97267 -379.97267 2.5163207e-08 3.9232894e-08 1.0635902e-08 2.5620825e-08 -379.97267 0 1131561 -379.97267 -379.97267 -9.3016118e-09 -9.4926509e-09 -9.9120685e-09 -8.5001159e-09 -379.97267 0 Loop time of 0.487678 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.81031882 -379.972672771 -379.972672771 Force two-norm initial, final = 3.12733 2.08101e-11 Force max component initial, final = 2.08323 1.2725e-11 Final line search alpha, max atom move = 1 1.2725e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4406 | 0.4406 | 0.4406 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095913 | 0.0095913 | 0.0095913 | 0.0 | 1.97 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.12 Other | | 0.0368 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131561 -380.2418 -380.2418 -1765.0755 -2429.1101 -507.51423 -2358.6022 -380.2418 0 1131600 -380.41889 -380.41889 614.6922 633.90358 355.04699 855.12602 -380.41889 0 1131700 -380.42879 -380.42879 -7.1910153 -2.3368484 -15.966937 -3.2692604 -380.42879 0 1131800 -380.42903 -380.42903 -0.2557078 0.71768018 0.61992207 -2.1047256 -380.42903 0 1131900 -380.42903 -380.42903 0.1200455 -0.048451094 0.12595476 0.28263285 -380.42903 0 1132000 -380.42903 -380.42903 -0.00047807629 -0.001822749 0.0094508878 -0.0090623678 -380.42903 0 1132100 -380.42903 -380.42903 1.6493458e-06 1.9547111e-06 1.2599003e-06 1.7334262e-06 -380.42903 0 1132200 -380.42903 -380.42903 -1.5209869e-08 -9.7946783e-08 7.5888838e-08 -2.3571661e-08 -380.42903 0 1132210 -380.42903 -380.42903 -3.2129375e-10 1.5130252e-09 -1.9721734e-09 -5.0473307e-10 -380.42903 0 Loop time of 0.605554 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.241803294 -380.429034768 -380.429034768 Force two-norm initial, final = 4.61973 1.13473e-11 Force max component initial, final = 3.11819 4.14507e-12 Final line search alpha, max atom move = 1 4.14507e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54721 | 0.54721 | 0.54721 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011673 | 0.011673 | 0.011673 | 0.0 | 1.93 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.12 Other | | 0.0458 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132210 -380.81968 -380.81968 -1862.0372 -2293.921 -761.62568 -2530.565 -380.81968 0 1132300 -381.02068 -381.02068 37.002462 62.734995 68.120234 -19.847843 -381.02068 0 1132400 -381.02345 -381.02345 7.327783 -8.3168206 19.555882 10.744287 -381.02345 0 1132500 -381.02364 -381.02364 0.45446291 1.2873857 1.1665148 -1.0905117 -381.02364 0 1132600 -381.02364 -381.02364 0.022798091 0.27293924 -0.10837484 -0.096170123 -381.02364 0 1132700 -381.02364 -381.02364 -0.00079696214 0.003865039 0.013947057 -0.020202982 -381.02364 0 1132800 -381.02364 -381.02364 0.00048440461 0.00045048762 9.3356264e-05 0.00090936994 -381.02364 0 1132900 -381.02364 -381.02364 -0.00069235606 -0.00086208332 -0.00041851673 -0.00079646813 -381.02364 0 1133000 -381.02364 -381.02364 -7.2665164e-09 -1.2225202e-08 -7.8326866e-09 -1.7416608e-09 -381.02364 0 1133100 -381.02364 -381.02364 -6.470718e-09 -1.547629e-08 -3.8035712e-09 -1.3229243e-10 -381.02364 0 1133137 -381.02364 -381.02364 4.4194257e-09 9.7352099e-09 6.9825186e-09 -3.4594513e-09 -381.02364 0 Loop time of 0.848744 on 1 procs for 927 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.819684117 -381.023641295 -381.023641295 Force two-norm initial, final = 4.64985 1.61687e-11 Force max component initial, final = 3.23068 1.23635e-11 Final line search alpha, max atom move = 1 1.23635e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76778 | 0.76778 | 0.76778 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 2.20 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.12 Other | | 0.06113 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133137 -381.4592 -381.4592 -1908.6887 -1987.2035 -1199.4762 -2539.3864 -381.4592 0 1133200 -381.69759 -381.69759 58.886552 54.957775 51.162906 70.538975 -381.69759 0 1133300 -381.72405 -381.72405 105.49157 139.14025 105.94031 71.394143 -381.72405 0 1133400 -381.72422 -381.72422 2.3469844 -5.5404093 2.6502293 9.9311334 -381.72422 0 1133500 -381.72422 -381.72422 -0.47065765 -1.146954 0.96676547 -1.2317844 -381.72422 0 1133600 -381.72422 -381.72422 0.038621579 0.20474789 -0.047956775 -0.040926378 -381.72422 0 1133700 -381.72422 -381.72422 0.015722957 0.17558614 -0.0057668184 -0.12265045 -381.72422 0 1133800 -381.72422 -381.72422 0.031505225 0.019938222 0.041736394 0.03284106 -381.72422 0 1133900 -381.72422 -381.72422 -0.0014878052 -0.0023998634 -0.00081014385 -0.0012534084 -381.72422 0 1134000 -381.72422 -381.72422 2.2244393e-08 1.192508e-07 -1.8313867e-08 -3.420375e-08 -381.72422 0 1134100 -381.72422 -381.72422 1.8467612e-09 1.937743e-09 2.8981307e-09 7.0440975e-10 -381.72422 0 1134107 -381.72422 -381.72422 1.2117606e-09 1.5261624e-09 -3.6186058e-10 2.47098e-09 -381.72422 0 Loop time of 0.919566 on 1 procs for 970 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.459197178 -381.72422144 -381.72422144 Force two-norm initial, final = 4.48436 4.50698e-12 Force max component initial, final = 3.22436 3.13638e-12 Final line search alpha, max atom move = 1 3.13638e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80509 | 0.80509 | 0.80509 | 0.0 | 87.55 Neigh | 0.019021 | 0.019021 | 0.019021 | 0.0 | 2.07 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 2.02 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.14 Other | | 0.07548 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15004 ave 15004 max 15004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15004 Ave neighs/atom = 129.345 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134107 -382.12596 -382.12596 -2162.628 -2249.4923 -1238.5246 -2999.867 -382.12596 0 1134200 -384.37973 -384.37973 1969.9924 -1823.0036 5871.7286 1861.2522 -384.37973 0 1134300 -384.79859 -384.79859 38.80931 -133.67137 82.237995 167.86131 -384.79859 0 1134400 -384.80677 -384.80677 27.839695 72.902068 -3.5571077 14.174124 -384.80677 0 1134500 -384.80689 -384.80689 1.7936361 1.8768884 1.6514079 1.8526119 -384.80689 0 1134600 -384.8069 -384.8069 0.072729861 0.041520452 -0.43909972 0.61576885 -384.8069 0 1134700 -384.8069 -384.8069 0.42752947 0.35265519 0.18500949 0.74492373 -384.8069 0 1134800 -384.8069 -384.8069 0.23206525 0.30179464 0.15118449 0.24321661 -384.8069 0 1134900 -384.8069 -384.8069 2.2283477e-05 -0.00014443121 3.1188744e-05 0.0001800929 -384.8069 0 1134986 -384.8069 -384.8069 1.3274999e-08 5.1510903e-08 9.5481414e-08 -1.0716732e-07 -384.8069 0 Loop time of 0.831982 on 1 procs for 879 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.125957095 -384.806895973 -384.806895973 Force two-norm initial, final = 5.03453 2.58416e-10 Force max component initial, final = 3.78343 1.35566e-10 Final line search alpha, max atom move = 1 1.35566e-10 Iterations, force evaluations = 879 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72843 | 0.72843 | 0.72843 | 0.0 | 87.55 Neigh | 0.026459 | 0.026459 | 0.026459 | 0.0 | 3.18 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 2.04 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.13 Other | | 0.05888 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15316 ave 15316 max 15316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15316 Ave neighs/atom = 132.034 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134986 -385.2137 -385.2137 -1995.5114 -2969.439 -963.25411 -2053.8412 -385.2137 0 1135000 -385.31234 -385.31234 -494.60542 -630.24633 300.0476 -1153.6175 -385.31234 0 1135100 -385.32695 -385.32695 18.434989 12.503212 6.631481 36.170275 -385.32695 0 1135200 -385.32702 -385.32702 0.27453762 0.75058814 0.76621178 -0.69318706 -385.32702 0 1135300 -385.32702 -385.32702 -0.0070665749 -0.0026731988 0.058515943 -0.077042468 -385.32702 0 1135400 -385.32702 -385.32702 -7.4544574e-08 6.3478282e-07 -1.3652798e-06 5.0686328e-07 -385.32702 0 1135414 -385.32702 -385.32702 -3.4835312e-07 -1.1715824e-07 -4.7594688e-07 -4.5195425e-07 -385.32702 0 Loop time of 0.400276 on 1 procs for 428 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.213700087 -385.327018649 -385.327018649 Force two-norm initial, final = 4.68804 8.33329e-10 Force max component initial, final = 3.65308 5.83297e-10 Final line search alpha, max atom move = 1 5.83297e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35882 | 0.35882 | 0.35882 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079181 | 0.0079181 | 0.0079181 | 0.0 | 1.98 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.12 Other | | 0.03299 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135414 -385.55423 -385.55423 -1842.5632 -2573.0965 -794.33584 -2160.2573 -385.55423 0 1135500 -385.62705 -385.62705 -1.2870446 3.0365289 -3.6011501 -3.2965127 -385.62705 0 1135600 -385.62708 -385.62708 0.054459012 0.21107626 0.28537384 -0.33307306 -385.62708 0 1135700 -385.62708 -385.62708 5.1327472e-06 8.5882422e-06 3.6726433e-06 3.1373559e-06 -385.62708 0 1135800 -385.62708 -385.62708 3.0990155e-09 6.7746976e-09 -6.7333919e-09 9.2557407e-09 -385.62708 0 1135828 -385.62708 -385.62708 -8.0440245e-11 8.8403445e-11 -6.3518397e-10 3.054598e-10 -385.62708 0 Loop time of 0.372216 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.554234345 -385.627082754 -385.627082754 Force two-norm initial, final = 4.30499 2.04106e-12 Force max component initial, final = 3.15397 7.75715e-13 Final line search alpha, max atom move = 1 7.75715e-13 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33713 | 0.33713 | 0.33713 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071156 | 0.0071156 | 0.0071156 | 0.0 | 1.91 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.12 Other | | 0.02747 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135828 -385.76333 -385.76333 -1418.6316 -1922.1357 -523.61649 -1810.1425 -385.76333 0 1135900 -385.83547 -385.83547 -9.6749141 -59.848577 12.097167 18.726667 -385.83547 0 1136000 -385.83563 -385.83563 -0.33884759 0.54293554 -1.191861 -0.36761732 -385.83563 0 1136100 -385.83563 -385.83563 -0.24677281 -0.27299693 -0.265434 -0.20188749 -385.83563 0 1136200 -385.83563 -385.83563 0.0042797735 0.035990332 -0.011475613 -0.011675398 -385.83563 0 1136300 -385.83563 -385.83563 -1.8563482e-07 -1.0179671e-07 -2.3019313e-07 -2.2491461e-07 -385.83563 0 1136383 -385.83563 -385.83563 -1.2778425e-09 -2.1427022e-09 2.9380202e-09 -4.6288454e-09 -385.83563 0 Loop time of 0.527584 on 1 procs for 555 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.763330177 -385.835626465 -385.835626465 Force two-norm initial, final = 3.39423 7.60066e-12 Force max component initial, final = 2.34876 5.65349e-12 Final line search alpha, max atom move = 1 5.65349e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47854 | 0.47854 | 0.47854 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098419 | 0.0098419 | 0.0098419 | 0.0 | 1.87 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.12 Other | | 0.03849 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 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: 15288 ave 15288 max 15288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15288 Ave neighs/atom = 131.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136383 -386.00245 -386.00245 -1105.497 -1220.0076 -429.62851 -1666.855 -386.00245 0 1136400 -386.09189 -386.09189 164.67044 283.84027 236.95121 -26.780156 -386.09189 0 1136500 -386.13099 -386.13099 -282.96252 -327.35647 -365.77046 -155.76065 -386.13099 0 1136600 -386.1345 -386.1345 -33.306655 -38.602297 -43.093195 -18.224472 -386.1345 0 1136700 -386.13455 -386.13455 6.5011501 10.033737 7.5122616 1.9574512 -386.13455 0 1136800 -386.13455 -386.13455 -0.009639482 -0.010754136 -0.01892911 0.0007648003 -386.13455 0 1136900 -386.13455 -386.13455 -1.2942431e-05 -6.2449407e-05 0.00013300337 -0.00010938126 -386.13455 0 1137000 -386.13455 -386.13455 1.1105857e-07 1.0788365e-07 1.062737e-07 1.1901838e-07 -386.13455 0 1137033 -386.13455 -386.13455 4.5244099e-10 -2.9323762e-09 -8.9056903e-11 4.3787561e-09 -386.13455 0 Loop time of 0.632532 on 1 procs for 650 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.002447015 -386.134554381 -386.134554381 Force two-norm initial, final = 2.72459 8.26463e-12 Force max component initial, final = 2.03087 5.34435e-12 Final line search alpha, max atom move = 1 5.34435e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55368 | 0.55368 | 0.55368 | 0.0 | 87.53 Neigh | 0.021049 | 0.021049 | 0.021049 | 0.0 | 3.33 Comm | 0.012701 | 0.012701 | 0.012701 | 0.0 | 2.01 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.12 Other | | 0.04422 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137033 -386.432 -386.432 -1625.4569 -1238.6869 -820.58621 -2817.0977 -386.432 0 1137100 -386.72616 -386.72616 239.69581 303.71256 214.36982 201.00505 -386.72616 0 1137200 -386.73112 -386.73112 -4.6560716 -4.4556241 -13.498397 3.9858061 -386.73112 0 1137300 -386.73134 -386.73134 -0.00022022237 0.082416321 -0.058325954 -0.024751034 -386.73134 0 1137400 -386.73134 -386.73134 -1.0516427e-05 0.0002817378 -0.00014726878 -0.0001660183 -386.73134 0 1137500 -386.73134 -386.73134 2.3551403e-08 -7.3893912e-09 2.8791611e-08 4.9251989e-08 -386.73134 0 1137511 -386.73134 -386.73134 2.7073601e-09 2.2322148e-09 2.3833095e-09 3.5065559e-09 -386.73134 0 Loop time of 0.464479 on 1 procs for 478 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.431996221 -386.731344769 -386.731344769 Force two-norm initial, final = 4.03368 6.84459e-12 Force max component initial, final = 3.41249 4.2539e-12 Final line search alpha, max atom move = 1 4.2539e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40762 | 0.40762 | 0.40762 | 0.0 | 87.76 Neigh | 0.013962 | 0.013962 | 0.013962 | 0.0 | 3.01 Comm | 0.0092895 | 0.0092895 | 0.0092895 | 0.0 | 2.00 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.11 Other | | 0.03299 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15508 ave 15508 max 15508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15508 Ave neighs/atom = 133.69 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137511 -387.19508 -387.19508 -1543.9886 -140.0695 -984.15051 -3507.7458 -387.19508 0 1137600 -387.7369 -387.7369 -338.06191 -700.22913 -86.870033 -227.08656 -387.7369 0 1137700 -387.75107 -387.75107 0.26988506 0.4233173 0.16486213 0.22147576 -387.75107 0 1137800 -387.75107 -387.75107 0.005687297 0.027373462 -0.015624334 0.0053127623 -387.75107 0 1137900 -387.75107 -387.75107 3.9304509e-05 0.00016294337 0.00046120311 -0.00050623295 -387.75107 0 1138000 -387.75107 -387.75107 -3.9276781e-09 5.8362018e-09 -3.7121933e-08 1.9502697e-08 -387.75107 0 1138029 -387.75107 -387.75107 -3.8422388e-10 1.046559e-09 -8.8915126e-10 -1.3100793e-09 -387.75107 0 Loop time of 0.509391 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.195079869 -387.751069445 -387.751069445 Force two-norm initial, final = 4.6071 2.7813e-12 Force max component initial, final = 4.2175 1.58256e-12 Final line search alpha, max atom move = 1 1.58256e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44111 | 0.44111 | 0.44111 | 0.0 | 86.60 Neigh | 0.011872 | 0.011872 | 0.011872 | 0.0 | 2.33 Comm | 0.0098085 | 0.0098085 | 0.0098085 | 0.0 | 1.93 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.11 Other | | 0.04595 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138029 -388.2547 -388.2547 -894.84051 143.62355 -1047.6278 -1780.5173 -388.2547 0 1138100 -388.49689 -388.49689 -20.801608 -18.384494 7.5921816 -51.612512 -388.49689 0 1138200 -388.4975 -388.4975 -1.3261834 -1.5676756 -0.78255235 -1.6283224 -388.4975 0 1138300 -388.4975 -388.4975 -2.2595408e-06 -6.0871766e-07 -8.519796e-06 2.3498914e-06 -388.4975 0 1138382 -388.4975 -388.4975 -1.4088656e-08 -3.1610055e-08 -5.5370453e-09 -5.1188675e-09 -388.4975 0 Loop time of 0.340884 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.254702194 -388.497499611 -388.497499611 Force two-norm initial, final = 2.87556 3.8748e-11 Force max component initial, final = 2.12196 3.75525e-11 Final line search alpha, max atom move = 1 3.75525e-11 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3095 | 0.3095 | 0.3095 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063963 | 0.0063963 | 0.0063963 | 0.0 | 1.88 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.11 Other | | 0.02455 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 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: 15804 ave 15804 max 15804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15804 Ave neighs/atom = 136.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138382 -387.6798 -387.6798 1704.3686 1955.9482 1796.9578 1360.1997 -387.6798 0 1138400 -387.85097 -387.85097 364.49182 192.57939 600.35948 300.53661 -387.85097 0 1138500 -387.85325 -387.85325 0.20631677 1.0888405 0.081906966 -0.55179718 -387.85325 0 1138600 -387.85326 -387.85326 0.022952627 0.0030507596 0.097515063 -0.031707942 -387.85326 0 1138699 -387.85326 -387.85326 -0.0038214006 -0.0041689636 -0.0044587443 -0.0028364939 -387.85326 0 Loop time of 0.309006 on 1 procs for 317 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.679796909 -387.853255106 -387.853255106 Force two-norm initial, final = 3.7963 1.12236e-05 Force max component initial, final = 2.32656 5.30917e-06 Final line search alpha, max atom move = 1 5.30917e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28135 | 0.28135 | 0.28135 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005724 | 0.005724 | 0.005724 | 0.0 | 1.85 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.12 Other | | 0.02152 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2133 ave 2133 max 2133 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: 15816 ave 15816 max 15816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15816 Ave neighs/atom = 136.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138699 -385.70509 -385.70509 5337.5502 6128.7867 3973.5357 5910.3282 -385.70509 0 1138700 -385.72629 -385.72629 -639.62094 -522.25968 -1212.3805 -184.22264 -385.72629 0 1138800 -386.25217 -386.25217 -10.679124 -13.085604 -17.472086 -1.4796808 -386.25217 0 1138900 -386.25231 -386.25231 -2.2176976 0.52359362 -2.7932889 -4.3833976 -386.25231 0 1139000 -386.25231 -386.25231 -0.20091884 -0.50875156 -0.19838394 0.10437899 -386.25231 0 1139100 -386.25231 -386.25231 -0.0019951391 -0.00052406749 -0.0045705716 -0.00089077812 -386.25231 0 1139200 -386.25231 -386.25231 -3.3684196e-07 1.7260217e-06 -1.7105542e-06 -1.0259934e-06 -386.25231 0 1139244 -386.25231 -386.25231 -8.6094465e-09 -8.8405369e-09 -4.487628e-09 -1.2500175e-08 -386.25231 0 Loop time of 0.523315 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.705088678 -386.252309293 -386.252309293 Force two-norm initial, final = 11.4452 2.313e-11 Force max component initial, final = 7.30254 1.48702e-11 Final line search alpha, max atom move = 1 1.48702e-11 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4716 | 0.4716 | 0.4716 | 0.0 | 90.12 Neigh | 0.0037756 | 0.0037756 | 0.0037756 | 0.0 | 0.72 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 2.00 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.12 Other | | 0.03672 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139244 -383.75774 -383.75774 7258.4886 6830.7367 5436.756 9507.9733 -383.75774 0 1139300 -384.69237 -384.69237 46.404411 63.594967 15.857972 59.760295 -384.69237 0 1139400 -384.70547 -384.70547 69.377591 154.84198 -8.9829706 62.273765 -384.70547 0 1139500 -384.70577 -384.70577 -0.92770159 5.0784328 -0.53707767 -7.3244599 -384.70577 0 1139600 -384.70577 -384.70577 0.60284384 0.61763109 0.5930841 0.59781634 -384.70577 0 1139700 -384.70577 -384.70577 -0.10241728 -0.14155226 -0.088419093 -0.077280492 -384.70577 0 1139800 -384.70577 -384.70577 0.003132277 -0.020742149 0.014990968 0.015148012 -384.70577 0 1139900 -384.70577 -384.70577 0.0071162684 0.0052439382 0.0069813018 0.0091235651 -384.70577 0 1140000 -384.70577 -384.70577 -1.4501232e-05 -1.901327e-05 -5.8225455e-06 -1.8667882e-05 -384.70577 0 1140049 -384.70577 -384.70577 -2.9980109e-09 2.0440361e-08 -2.9489287e-08 5.4892671e-11 -384.70577 0 Loop time of 0.752319 on 1 procs for 805 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.757743265 -384.705774701 -384.705774701 Force two-norm initial, final = 15.7705 6.95778e-11 Force max component initial, final = 11.4007 3.58556e-11 Final line search alpha, max atom move = 1 3.58556e-11 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68058 | 0.68058 | 0.68058 | 0.0 | 90.46 Neigh | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.06 Comm | 0.01448 | 0.01448 | 0.01448 | 0.0 | 1.92 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.13 Other | | 0.05573 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140049 -383.07905 -383.07905 5413.0926 3502.4641 3520.475 9216.3388 -383.07905 0 1140100 -383.62882 -383.62882 75.085544 30.54572 280.39162 -85.680708 -383.62882 0 1140200 -383.70079 -383.70079 79.903142 115.67047 226.35935 -102.32039 -383.70079 0 1140300 -383.73537 -383.73537 170.79401 528.37447 41.924759 -57.917206 -383.73537 0 1140400 -383.74158 -383.74158 -17.27816 -16.927292 -18.72004 -16.187148 -383.74158 0 1140500 -383.7417 -383.7417 1.3081686 4.2277527 -2.5077056 2.2044588 -383.7417 0 1140600 -383.7417 -383.7417 0.010312888 0.058595395 -0.028292594 0.0006358639 -383.7417 0 1140700 -383.7417 -383.7417 0.078784647 0.04468867 0.00086018217 0.19080509 -383.7417 0 1140772 -383.7417 -383.7417 0.087848404 0.13644011 0.07557895 0.051526153 -383.7417 0 Loop time of 0.711483 on 1 procs for 723 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.079046274 -383.741695381 -383.741695381 Force two-norm initial, final = 12.9355 0.00020267 Force max component initial, final = 11.1842 0.00016842 Final line search alpha, max atom move = 1 0.00016842 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61869 | 0.61869 | 0.61869 | 0.0 | 86.96 Neigh | 0.024431 | 0.024431 | 0.024431 | 0.0 | 3.43 Comm | 0.014645 | 0.014645 | 0.014645 | 0.0 | 2.06 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.12 Other | | 0.05275 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15264 ave 15264 max 15264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15264 Ave neighs/atom = 131.586 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140772 -382.93273 -382.93273 3745.9874 2963.2771 1580.9482 6693.7369 -382.93273 0 1140800 -383.14724 -383.14724 -759.01711 -1988.6605 -546.92314 258.53228 -383.14724 0 1140900 -383.20781 -383.20781 -12.066444 8.1622359 -13.64671 -30.714857 -383.20781 0 1141000 -383.20866 -383.20866 -2.0674792 0.52489853 -10.151129 3.4237934 -383.20866 0 1141100 -383.20866 -383.20866 -0.20316227 -0.57588266 -0.14567788 0.11207372 -383.20866 0 1141200 -383.20866 -383.20866 -0.0046269374 -0.0046173864 -0.0056455101 -0.0036179157 -383.20866 0 1141300 -383.20866 -383.20866 -0.00024157666 -0.00027145183 -0.00023867222 -0.00021460594 -383.20866 0 1141400 -383.20866 -383.20866 -5.7439825e-06 -5.2056048e-06 -8.8714062e-06 -3.1549366e-06 -383.20866 0 1141500 -383.20866 -383.20866 2.9404785e-08 4.5967388e-08 -1.5831633e-07 2.005633e-07 -383.20866 0 1141535 -383.20866 -383.20866 -5.768502e-09 -1.1447182e-08 -1.8961328e-08 1.3103004e-08 -383.20866 0 Loop time of 0.741738 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.932728845 -383.208661619 -383.208661619 Force two-norm initial, final = 9.38174 3.21158e-11 Force max component initial, final = 8.24613 2.35702e-11 Final line search alpha, max atom move = 1 2.35702e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65901 | 0.65901 | 0.65901 | 0.0 | 88.85 Neigh | 0.014247 | 0.014247 | 0.014247 | 0.0 | 1.92 Comm | 0.0148 | 0.0148 | 0.0148 | 0.0 | 2.00 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.12 Other | | 0.05263 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141535 -382.69143 -382.69143 2950.1901 2240.9896 1419.0867 5190.4941 -382.69143 0 1141600 -382.85504 -382.85504 55.295378 69.718266 56.204595 39.963272 -382.85504 0 1141700 -382.86363 -382.86363 -20.518436 -53.078262 -0.97902488 -7.4980208 -382.86363 0 1141800 -382.86393 -382.86393 -1.2276821 -1.7932072 -2.1551259 0.26528693 -382.86393 0 1141900 -382.86393 -382.86393 0.0020161189 0.0086266855 -0.015983508 0.013405179 -382.86393 0 1142000 -382.86393 -382.86393 -2.4754107e-07 -1.2159599e-06 1.6525844e-06 -1.1792478e-06 -382.86393 0 1142100 -382.86393 -382.86393 -7.6091435e-09 -3.2761077e-09 -6.8915945e-09 -1.2659728e-08 -382.86393 0 1142148 -382.86393 -382.86393 3.310864e-09 1.3028833e-09 3.677393e-09 4.9523158e-09 -382.86393 0 Loop time of 0.578063 on 1 procs for 613 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.691426901 -382.863926507 -382.863926507 Force two-norm initial, final = 7.33179 8.31312e-12 Force max component initial, final = 6.44604 6.14713e-12 Final line search alpha, max atom move = 1 6.14713e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52155 | 0.52155 | 0.52155 | 0.0 | 90.22 Neigh | 0.0033813 | 0.0033813 | 0.0033813 | 0.0 | 0.58 Comm | 0.011047 | 0.011047 | 0.011047 | 0.0 | 1.91 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.12 Other | | 0.04128 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142148 -382.37987 -382.37987 2559.8527 2681.0908 985.44324 4013.024 -382.37987 0 1142200 -382.51047 -382.51047 -1167.2861 -1570.1285 -1316.9206 -614.80905 -382.51047 0 1142300 -382.52769 -382.52769 29.766675 89.507663 -41.327398 41.119759 -382.52769 0 1142400 -382.5287 -382.5287 -0.74542781 0.96210751 -3.9604988 0.76210784 -382.5287 0 1142500 -382.52871 -382.52871 -0.71110519 3.239945 -2.2070155 -3.1662451 -382.52871 0 1142600 -382.52871 -382.52871 0.00054483484 -0.0011349951 -0.0068581381 0.0096276377 -382.52871 0 1142700 -382.52871 -382.52871 5.1680843e-06 4.9424327e-06 5.4832316e-06 5.0785886e-06 -382.52871 0 1142800 -382.52871 -382.52871 -1.1527059e-08 -3.6480816e-09 -4.9430809e-08 1.8497713e-08 -382.52871 0 1142843 -382.52871 -382.52871 1.3378664e-09 5.3552538e-09 -3.6663202e-10 -9.750226e-10 -382.52871 0 Loop time of 0.667003 on 1 procs for 695 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.379874882 -382.528711258 -382.528711258 Force two-norm initial, final = 6.21116 7.67898e-12 Force max component initial, final = 5.01537 6.72905e-12 Final line search alpha, max atom move = 1 6.72905e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5851 | 0.5851 | 0.5851 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 3.57 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.12 Other | | 0.05722 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 15000 ave 15000 max 15000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15000 Ave neighs/atom = 129.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142843 -381.89687 -381.89687 2241.1438 2811.5084 621.51054 3290.4125 -381.89687 0 1142900 -382.0033 -382.0033 379.99452 991.80815 -54.018119 202.19353 -382.0033 0 1143000 -382.02214 -382.02214 33.709034 120.7507 -2.6834069 -16.940194 -382.02214 0 1143100 -382.02283 -382.02283 0.14627144 -1.1067154 -4.5097693 6.055299 -382.02283 0 1143200 -382.02285 -382.02285 -0.168314 -0.9298253 -0.78224973 1.207133 -382.02285 0 1143300 -382.02285 -382.02285 -0.0029239441 -0.0092036068 -0.0080645593 0.0084963339 -382.02285 0 1143382 -382.02285 -382.02285 0.00017288456 0.00041011974 -0.00048995631 0.00059849024 -382.02285 0 Loop time of 0.511029 on 1 procs for 539 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.89687084 -382.022850103 -382.022850103 Force two-norm initial, final = 5.57163 1.75865e-06 Force max component initial, final = 4.13858 7.53261e-07 Final line search alpha, max atom move = 1 7.53261e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45793 | 0.45793 | 0.45793 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010233 | 0.010233 | 0.010233 | 0.0 | 2.00 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.04218 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14928 ave 14928 max 14928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14928 Ave neighs/atom = 128.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143382 -381.12782 -381.12782 2386.4362 3391.267 640.08703 3127.9547 -381.12782 0 1143400 -381.29429 -381.29429 -208.64859 -403.03585 -396.00232 173.09241 -381.29429 0 1143500 -381.34544 -381.34544 -103.43983 23.5847 -257.08571 -76.818483 -381.34544 0 1143600 -381.34729 -381.34729 -4.5960764 -39.379852 20.160111 5.4315121 -381.34729 0 1143700 -381.34736 -381.34736 -2.2654121 -2.9291238 -1.8350313 -2.0320811 -381.34736 0 1143800 -381.34737 -381.34737 -0.0013923613 -0.00076614845 -0.0078648955 0.0044539602 -381.34737 0 1143900 -381.34737 -381.34737 6.7599123e-05 8.2173497e-05 6.2119831e-05 5.8504041e-05 -381.34737 0 1144000 -381.34737 -381.34737 3.9433786e-08 2.2276069e-08 4.7577289e-08 4.8448001e-08 -381.34737 0 1144032 -381.34737 -381.34737 -9.7120609e-10 -9.3449498e-10 -1.7549249e-09 -2.2419841e-10 -381.34737 0 Loop time of 0.614915 on 1 procs for 650 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.12781873 -381.347365735 -381.347365735 Force two-norm initial, final = 6.08106 3.3702e-12 Force max component initial, final = 4.28814 2.22881e-12 Final line search alpha, max atom move = 1 2.22881e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54253 | 0.54253 | 0.54253 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012491 | 0.012491 | 0.012491 | 0.0 | 2.03 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.12 Other | | 0.059 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144032 -380.36377 -380.36377 2620.7247 3465.3757 595.33627 3801.4622 -380.36377 0 1144100 -380.61862 -380.61862 -219.79276 -183.68515 -344.71507 -130.97807 -380.61862 0 1144200 -380.62802 -380.62802 -16.724518 -37.682465 11.787356 -24.278445 -380.62802 0 1144300 -380.62841 -380.62841 13.548303 17.968481 21.556427 1.1199996 -380.62841 0 1144400 -380.62842 -380.62842 -0.046580241 -0.019233981 0.0081678776 -0.12867462 -380.62842 0 1144500 -380.62842 -380.62842 4.3145177e-06 6.155272e-05 2.8412024e-05 -7.7021191e-05 -380.62842 0 1144600 -380.62842 -380.62842 3.5119806e-07 4.9523201e-07 5.9921969e-07 -4.0857524e-08 -380.62842 0 1144700 -380.62842 -380.62842 -7.6333645e-09 -9.5444987e-09 -2.5542522e-09 -1.0801343e-08 -380.62842 0 1144743 -380.62842 -380.62842 -4.339722e-09 -3.6769253e-09 -1.8875299e-09 -7.4547108e-09 -380.62842 0 Loop time of 0.66013 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.3637722 -380.628415002 -380.628415002 Force two-norm initial, final = 6.90688 1.10491e-11 Force max component initial, final = 4.83042 9.48236e-12 Final line search alpha, max atom move = 1 9.48236e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59618 | 0.59618 | 0.59618 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013337 | 0.013337 | 0.013337 | 0.0 | 2.02 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.04968 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144743 -379.7596 -379.7596 2434.3318 2889.168 515.74168 3898.0856 -379.7596 0 1144800 -380.02241 -380.02241 -55.245039 -356.63888 231.86511 -40.961342 -380.02241 0 1144900 -380.03293 -380.03293 -6.9528879 -5.9271455 -8.8858046 -6.0457135 -380.03293 0 1145000 -380.0332 -380.0332 0.80358958 0.39774263 0.90360454 1.1094216 -380.0332 0 1145100 -380.0332 -380.0332 0.027275501 0.032491972 0.024428942 0.024905589 -380.0332 0 1145200 -380.0332 -380.0332 8.9949035e-06 -1.0348694e-05 8.4946235e-06 2.8838781e-05 -380.0332 0 1145300 -380.0332 -380.0332 -8.8371338e-11 9.1153098e-08 -3.1534846e-07 2.2393025e-07 -380.0332 0 1145400 -380.0332 -380.0332 5.4441646e-10 -5.9164081e-09 -5.4603252e-09 1.3009983e-08 -380.0332 0 1145446 -380.0332 -380.0332 8.2725476e-10 8.9459987e-10 1.01849e-09 5.6867445e-10 -380.0332 0 Loop time of 0.635387 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.759600308 -380.033196925 -380.033196925 Force two-norm initial, final = 6.67568 2.86276e-12 Force max component initial, final = 4.98166 1.30876e-12 Final line search alpha, max atom move = 1 1.30876e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57329 | 0.57329 | 0.57329 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012872 | 0.012872 | 0.012872 | 0.0 | 2.03 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.12 Other | | 0.04828 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145446 -379.46349 -379.46349 1574.6746 1515.2693 260.60711 2948.1472 -379.46349 0 1145500 -379.65833 -379.65833 -81.240799 -90.523646 -142.27202 -10.926728 -379.65833 0 1145600 -379.67072 -379.67072 -4.8226712 6.993731 -41.083848 19.622104 -379.67072 0 1145700 -379.67089 -379.67089 12.570138 5.3955622 22.519637 9.7952139 -379.67089 0 1145800 -379.6709 -379.6709 -1.1674129 -1.7330538 -1.371798 -0.39738708 -379.6709 0 1145900 -379.6709 -379.6709 -7.2768201e-05 0.00019470923 -6.2072263e-05 -0.00035094157 -379.6709 0 1146000 -379.6709 -379.6709 4.6218579e-07 -2.275312e-07 3.1852545e-07 1.2955631e-06 -379.6709 0 1146100 -379.6709 -379.6709 8.6658351e-10 2.6671548e-09 1.5993361e-09 -1.6667404e-09 -379.6709 0 Loop time of 0.586964 on 1 procs for 654 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.463492097 -379.670896746 -379.670896746 Force two-norm initial, final = 4.80802 6.54863e-12 Force max component initial, final = 3.78953 3.43856e-12 Final line search alpha, max atom move = 1 3.43856e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53118 | 0.53118 | 0.53118 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 1.96 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.13 Other | | 0.0434 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146100 -379.30497 -379.30497 482.69714 35.377617 -67.802401 1480.5162 -379.30497 0 1146200 -379.4809 -379.4809 200.36092 73.740303 84.151044 443.19141 -379.4809 0 1146300 -379.48486 -379.48486 -9.1274381 -1.2150572 -15.714186 -10.453071 -379.48486 0 1146400 -379.48509 -379.48509 -0.80614089 -0.34774211 -1.1268274 -0.9438532 -379.48509 0 1146500 -379.48509 -379.48509 0.22584853 -0.0049764849 0.24612087 0.4364012 -379.48509 0 1146600 -379.48509 -379.48509 0.14207989 -0.16218012 0.50732385 0.081095933 -379.48509 0 1146700 -379.48509 -379.48509 0.036218465 0.032683989 0.1056217 -0.029650298 -379.48509 0 1146800 -379.48509 -379.48509 0.036325011 0.08505553 0.095301665 -0.071382162 -379.48509 0 1146900 -379.48509 -379.48509 7.0693597e-05 2.1383304e-05 -0.00027326818 0.00046396566 -379.48509 0 1146978 -379.48509 -379.48509 -4.0885066e-06 -6.4421972e-06 3.0141257e-06 -8.8374483e-06 -379.48509 0 Loop time of 0.79694 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.304972359 -379.485087949 -379.485087949 Force two-norm initial, final = 2.7675 2.67776e-08 Force max component initial, final = 1.90895 1.13907e-08 Final line search alpha, max atom move = 1 1.13907e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72058 | 0.72058 | 0.72058 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015667 | 0.015667 | 0.015667 | 0.0 | 1.97 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.12 Other | | 0.05955 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146978 -379.36839 -379.36839 -310.51934 -602.04197 -549.54359 220.02752 -379.36839 0 1147000 -379.52974 -379.52974 -30.85836 -91.287738 -23.423208 22.135866 -379.52974 0 1147100 -379.54827 -379.54827 -8.4578103 -2.7189233 -23.500662 0.84615449 -379.54827 0 1147200 -379.54857 -379.54857 -5.0438234 -4.6618343 -11.572766 1.1031306 -379.54857 0 1147300 -379.54857 -379.54857 0.050554536 -0.24232739 0.4485085 -0.054517494 -379.54857 0 1147400 -379.54857 -379.54857 -0.0061510661 -0.0057865342 -0.0083132561 -0.0043534082 -379.54857 0 1147500 -379.54857 -379.54857 -1.5772716e-06 -8.9072962e-06 -1.1501316e-05 1.5676797e-05 -379.54857 0 1147600 -379.54857 -379.54857 1.3443409e-08 2.4045053e-08 8.4088629e-09 7.8763118e-09 -379.54857 0 1147700 -379.54857 -379.54857 1.013312e-07 8.3730006e-08 4.7451306e-08 1.7281229e-07 -379.54857 0 1147714 -379.54857 -379.54857 -1.0407709e-09 -2.9621159e-09 -2.4457033e-09 2.2855066e-09 -379.54857 0 Loop time of 0.682465 on 1 procs for 736 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.368394055 -379.548570756 -379.548570756 Force two-norm initial, final = 2.17158 1.24283e-11 Force max component initial, final = 0.777435 4.51447e-12 Final line search alpha, max atom move = 1 4.51447e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61637 | 0.61637 | 0.61637 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013414 | 0.013414 | 0.013414 | 0.0 | 1.97 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.12 Other | | 0.05169 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147714 -379.59617 -379.59617 -1216.8118 -1694.3021 -807.7775 -1148.3559 -379.59617 0 1147800 -379.76085 -379.76085 -10.761501 -12.294274 16.652766 -36.642996 -379.76085 0 1147900 -379.7612 -379.7612 -0.92611225 -0.15431947 0.50435189 -3.1283692 -379.7612 0 1148000 -379.76123 -379.76123 -0.11241107 -1.2317866 2.3069395 -1.4123861 -379.76123 0 1148100 -379.76123 -379.76123 0.0011875453 0.0016423618 -0.0025910487 0.0045113227 -379.76123 0 1148148 -379.76123 -379.76123 0.00026875477 0.00036754382 0.001257301 -0.00081858054 -379.76123 0 Loop time of 0.405772 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.596171967 -379.761226562 -379.761226562 Force two-norm initial, final = 3.28019 3.75361e-06 Force max component initial, final = 2.18837 1.62031e-06 Final line search alpha, max atom move = 1 1.62031e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36737 | 0.36737 | 0.36737 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079741 | 0.0079741 | 0.0079741 | 0.0 | 1.97 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.12 Other | | 0.02985 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148148 -379.97431 -379.97431 -1275.4503 -1837.4716 -628.8479 -1360.0315 -379.97431 0 1148200 -380.13592 -380.13592 -20.069975 34.218752 -47.715702 -46.712975 -380.13592 0 1148300 -380.1419 -380.1419 -36.367779 -26.081678 -32.084469 -50.937189 -380.1419 0 1148400 -380.14195 -380.14195 -1.3734838 -5.3113347 1.1574914 0.033392023 -380.14195 0 1148500 -380.14195 -380.14195 -0.00062406824 0.0010500671 0.0031922143 -0.0061144861 -380.14195 0 1148563 -380.14195 -380.14195 0.00063800068 0.001386779 -0.0023898422 0.0029170652 -380.14195 0 Loop time of 0.384673 on 1 procs for 415 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.97431045 -380.141951202 -380.141951202 Force two-norm initial, final = 3.37108 5.19332e-06 Force max component initial, final = 2.36858 3.75865e-06 Final line search alpha, max atom move = 1 3.75865e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34346 | 0.34346 | 0.34346 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073943 | 0.0073943 | 0.0073943 | 0.0 | 1.92 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.11 Other | | 0.03331 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148563 -380.40989 -380.40989 -1565.6685 -2250.0957 -882.84897 -1564.0607 -380.40989 0 1148600 -380.59792 -380.59792 35.172166 -13.183955 229.57156 -110.87111 -380.59792 0 1148700 -380.62068 -380.62068 -6.1471454 7.3668023 -22.588025 -3.220213 -380.62068 0 1148800 -380.62104 -380.62104 0.51234436 2.5838515 -1.2121736 0.1653551 -380.62104 0 1148900 -380.62105 -380.62105 0.67210179 1.601851 1.4420413 -1.0275869 -380.62105 0 1149000 -380.62105 -380.62105 0.0035539577 -0.015142338 0.015096187 0.010708024 -380.62105 0 1149100 -380.62105 -380.62105 6.3508551e-06 5.6947082e-06 1.9884449e-06 1.1369412e-05 -380.62105 0 1149200 -380.62105 -380.62105 -8.9864491e-09 -1.5859633e-08 -3.8615426e-09 -7.2381714e-09 -380.62105 0 1149265 -380.62105 -380.62105 -1.2770204e-09 -1.1538566e-09 -1.9719227e-09 -7.0528178e-10 -380.62105 0 Loop time of 0.634855 on 1 procs for 702 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409889803 -380.621047064 -380.621047064 Force two-norm initial, final = 3.9076 3.74262e-12 Force max component initial, final = 2.89038 2.52046e-12 Final line search alpha, max atom move = 1 2.52046e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57641 | 0.57641 | 0.57641 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012065 | 0.012065 | 0.012065 | 0.0 | 1.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.12 Other | | 0.04549 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149265 -380.68377 -380.68377 275.65859 -421.7516 323.05868 925.6687 -380.68377 0 1149300 -380.70465 -380.70465 1.5047588 -1.9624598 20.211291 -13.734555 -380.70465 0 1149400 -380.70502 -380.70502 -2.2898242 0.060394736 -10.257803 3.3279354 -380.70502 0 1149500 -380.70504 -380.70504 -0.10910648 0.2442422 -0.36159829 -0.20996334 -380.70504 0 1149600 -380.70504 -380.70504 0.0054874312 0.027727906 -0.041803821 0.030538208 -380.70504 0 1149700 -380.70504 -380.70504 -0.0017292673 -0.0019512501 -0.0011614076 -0.0020751441 -380.70504 0 1149800 -380.70504 -380.70504 5.7832141e-06 -1.9411113e-06 2.1480215e-05 -2.1894612e-06 -380.70504 0 1149900 -380.70504 -380.70504 1.6234748e-07 1.3000668e-07 -1.138592e-08 3.6842168e-07 -380.70504 0 1149911 -380.70504 -380.70504 9.6495213e-09 7.2138403e-09 -8.233175e-08 1.0406647e-07 -380.70504 0 Loop time of 0.577664 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.683769113 -380.705044071 -380.705044071 Force two-norm initial, final = 1.48423 1.99027e-10 Force max component initial, final = 1.1832 1.33049e-10 Final line search alpha, max atom move = 1 1.33049e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52186 | 0.52186 | 0.52186 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011723 | 0.011723 | 0.011723 | 0.0 | 2.03 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.12 Other | | 0.04326 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149911 -381.00665 -381.00665 -1822.1865 -2280.864 -1550.7449 -1634.9507 -381.00665 0 1150000 -381.27726 -381.27726 -272.79226 -593.18715 -259.62359 34.433965 -381.27726 0 1150100 -381.28369 -381.28369 -3.7975082 -6.456445 0.3469484 -5.283028 -381.28369 0 1150200 -381.2838 -381.2838 2.0778264 1.0322812 3.4093177 1.7918802 -381.2838 0 1150300 -381.2838 -381.2838 0.022925457 0.043353115 0.068165604 -0.042742348 -381.2838 0 1150400 -381.2838 -381.2838 -9.1988351e-06 1.3311295e-05 -2.09165e-05 -1.99913e-05 -381.2838 0 1150486 -381.2838 -381.2838 -7.2629296e-09 -1.2372901e-08 -1.2345291e-08 2.9294027e-09 -381.2838 0 Loop time of 0.560278 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.006647641 -381.283803276 -381.283803276 Force two-norm initial, final = 4.20375 2.63348e-11 Force max component initial, final = 2.9163 1.56882e-11 Final line search alpha, max atom move = 1 1.56882e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48967 | 0.48967 | 0.48967 | 0.0 | 87.40 Neigh | 0.019415 | 0.019415 | 0.019415 | 0.0 | 3.47 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 2.00 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.11 Other | | 0.03928 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150486 -381.59748 -381.59748 -2456.6772 -3647.2114 -1837.2074 -1885.6129 -381.59748 0 1150500 -381.77836 -381.77836 2293.2845 3653.5607 1439.3534 1786.9396 -381.77836 0 1150600 -384.56603 -384.56603 -27.938789 -112.96648 -132.37209 161.5222 -384.56603 0 1150700 -384.6662 -384.6662 0.13018255 3.5665373 -0.75839588 -2.4175938 -384.6662 0 1150800 -384.6662 -384.6662 -0.011144868 -0.0053180962 -0.0048392821 -0.023277226 -384.6662 0 1150900 -384.6662 -384.6662 -4.7282586e-06 -5.5350143e-06 -1.5743607e-06 -7.0754008e-06 -384.6662 0 1151000 -384.6662 -384.6662 -2.3085735e-09 9.911066e-10 3.9824704e-09 -1.1899298e-08 -384.6662 0 1151004 -384.6662 -384.6662 3.5009413e-09 1.9992354e-09 9.4441675e-09 -9.4057889e-10 -384.6662 0 Loop time of 0.491494 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.59748268 -384.666198176 -384.666198176 Force two-norm initial, final = 5.74863 1.22072e-11 Force max component initial, final = 4.62797 1.16367e-11 Final line search alpha, max atom move = 1 1.16367e-11 Iterations, force evaluations = 518 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4402 | 0.4402 | 0.4402 | 0.0 | 89.56 Neigh | 0.0050776 | 0.0050776 | 0.0050776 | 0.0 | 1.03 Comm | 0.0098946 | 0.0098946 | 0.0098946 | 0.0 | 2.01 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.11 Other | | 0.03565 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 15320 ave 15320 max 15320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15320 Ave neighs/atom = 132.069 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151004 -384.76672 -384.76672 -1095.498 -1510.6281 -895.1057 -880.76014 -384.76672 0 1151100 -384.83697 -384.83697 86.150336 37.02834 28.109333 193.31333 -384.83697 0 1151200 -384.83861 -384.83861 -0.031679674 -0.52665293 0.6314182 -0.1998043 -384.83861 0 1151300 -384.83861 -384.83861 -0.00044434377 -0.00046816034 0.00048870522 -0.0013535762 -384.83861 0 1151400 -384.83861 -384.83861 9.325278e-08 -2.1565044e-06 1.0296364e-05 -7.860101e-06 -384.83861 0 1151470 -384.83861 -384.83861 1.6096359e-09 3.8039155e-09 5.147698e-09 -4.1227058e-09 -384.83861 0 Loop time of 0.443402 on 1 procs for 466 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.766723562 -384.838610764 -384.838610764 Force two-norm initial, final = 2.53052 9.49375e-12 Force max component initial, final = 1.86707 6.35537e-12 Final line search alpha, max atom move = 1 6.35537e-12 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40228 | 0.40228 | 0.40228 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082972 | 0.0082972 | 0.0082972 | 0.0 | 1.87 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.12 Other | | 0.03222 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151470 -384.88752 -384.88752 -992.82482 -1306.0621 -543.02261 -1129.3898 -384.88752 0 1151500 -384.93467 -384.93467 17.764544 -6.6001173 -3.8672964 63.761047 -384.93467 0 1151600 -384.94191 -384.94191 4.5861074 10.756331 0.1761715 2.8258203 -384.94191 0 1151700 -384.94192 -384.94192 -0.12205989 -0.68998684 -0.10795109 0.43175827 -384.94192 0 1151800 -384.94192 -384.94192 -0.025564228 0.00059026009 -0.11409283 0.036809885 -384.94192 0 1151863 -384.94192 -384.94192 0.00014790929 -0.002792754 0.00031832546 0.0029181564 -384.94192 0 Loop time of 0.35982 on 1 procs for 393 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.887522601 -384.941920413 -384.941920413 Force two-norm initial, final = 2.32087 5.0163e-06 Force max component initial, final = 1.61188 3.59698e-06 Final line search alpha, max atom move = 1 3.59698e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32607 | 0.32607 | 0.32607 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070515 | 0.0070515 | 0.0070515 | 0.0 | 1.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.11 Other | | 0.02623 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15064 ave 15064 max 15064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15064 Ave neighs/atom = 129.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151863 -384.99998 -384.99998 -676.73707 -657.08116 -253.65872 -1119.4713 -384.99998 0 1151900 -385.04226 -385.04226 32.161582 210.29851 -127.7533 13.939536 -385.04226 0 1152000 -385.04678 -385.04678 -1.5529515 -1.5889864 -2.4183493 -0.65151877 -385.04678 0 1152100 -385.04678 -385.04678 0.33193625 0.3424511 0.47183222 0.18152544 -385.04678 0 1152200 -385.04678 -385.04678 0.05105342 0.55015626 -0.042533845 -0.35446215 -385.04678 0 1152300 -385.04678 -385.04678 0.0044704222 0.0039583554 0.007150678 0.0023022334 -385.04678 0 1152400 -385.04678 -385.04678 2.8258943e-08 4.640577e-08 5.0295289e-09 3.334153e-08 -385.04678 0 1152473 -385.04678 -385.04678 -6.8747069e-09 3.901597e-09 -1.0837264e-08 -1.3688454e-08 -385.04678 0 Loop time of 0.56623 on 1 procs for 610 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.999981858 -385.046782388 -385.046782388 Force two-norm initial, final = 1.7475 2.2241e-11 Force max component initial, final = 1.37997 1.68654e-11 Final line search alpha, max atom move = 1 1.68654e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5113 | 0.5113 | 0.5113 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011837 | 0.011837 | 0.011837 | 0.0 | 2.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.04229 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152473 -385.13911 -385.13911 -100.05546 212.46433 40.027531 -552.65823 -385.13911 0 1152500 -385.17656 -385.17656 88.2318 277.25723 -199.32593 186.7641 -385.17656 0 1152600 -385.18092 -385.18092 8.0055081 19.037795 -1.2704025 6.2491316 -385.18092 0 1152700 -385.18093 -385.18093 0.37433073 1.245417 0.10069701 -0.22312181 -385.18093 0 1152800 -385.18093 -385.18093 0.045073372 0.078423169 0.026808626 0.029988321 -385.18093 0 1152900 -385.18093 -385.18093 1.4094758e-06 -6.4430196e-06 1.3019903e-05 -2.3484559e-06 -385.18093 0 1152973 -385.18093 -385.18093 8.3168093e-09 -2.1149427e-09 1.0904575e-08 1.6160796e-08 -385.18093 0 Loop time of 0.464332 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.139108444 -385.180928324 -385.180928324 Force two-norm initial, final = 0.943616 2.43459e-11 Force max component initial, final = 0.680745 1.99097e-11 Final line search alpha, max atom move = 1 1.99097e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42049 | 0.42049 | 0.42049 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090275 | 0.0090275 | 0.0090275 | 0.0 | 1.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.13 Other | | 0.03411 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2143 ave 2143 max 2143 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152973 -385.30214 -385.30214 -174.91334 197.37614 172.45853 -894.57469 -385.30214 0 1153000 -385.34152 -385.34152 -25.362631 -68.431528 -33.776283 26.119919 -385.34152 0 1153100 -385.34585 -385.34585 -1.5819265 -13.601196 14.864933 -6.0095166 -385.34585 0 1153200 -385.34586 -385.34586 0.93858052 2.4765266 -0.33306737 0.6722823 -385.34586 0 1153300 -385.34586 -385.34586 0.74719834 1.5137914 0.97337797 -0.24557435 -385.34586 0 1153400 -385.34586 -385.34586 0.00045641173 0.0025963644 -0.0045008873 0.0032737581 -385.34586 0 1153500 -385.34586 -385.34586 7.3554736e-05 5.7432542e-05 4.6811243e-05 0.00011642042 -385.34586 0 1153600 -385.34586 -385.34586 -2.2368231e-08 3.7472643e-09 -1.9599919e-08 -5.1252038e-08 -385.34586 0 1153700 -385.34586 -385.34586 -4.8834672e-09 -5.010765e-09 -5.0911336e-09 -4.5485031e-09 -385.34586 0 1153726 -385.34586 -385.34586 -2.3911816e-09 -3.2234277e-09 -8.9627372e-11 -3.8604897e-09 -385.34586 0 Loop time of 0.721814 on 1 procs for 753 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.302143705 -385.345860629 -385.345860629 Force two-norm initial, final = 1.27675 6.45397e-12 Force max component initial, final = 1.10189 4.75878e-12 Final line search alpha, max atom move = 1 4.75878e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65276 | 0.65276 | 0.65276 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013458 | 0.013458 | 0.013458 | 0.0 | 1.86 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.12 Other | | 0.05457 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153726 -385.35195 -385.35195 336.1857 2339.9673 -90.43073 -1240.9795 -385.35195 0 1153800 -385.39727 -385.39727 3.7224094 91.856827 -40.220418 -40.469181 -385.39727 0 1153900 -385.39756 -385.39756 -2.972322 -1.6895885 -6.2330554 -0.99432217 -385.39756 0 1154000 -385.39758 -385.39758 0.45269174 4.7102126 -2.7983135 -0.55382385 -385.39758 0 1154100 -385.39758 -385.39758 0.0091537689 -0.16463558 0.14115008 0.050946807 -385.39758 0 1154200 -385.39758 -385.39758 0.00011531969 0.0001838038 -0.00013109238 0.00029324763 -385.39758 0 1154300 -385.39758 -385.39758 -1.2879557e-06 -2.1460201e-06 -9.6936508e-07 -7.4848179e-07 -385.39758 0 1154397 -385.39758 -385.39758 1.6170927e-09 1.5924304e-09 1.9910691e-09 1.2677785e-09 -385.39758 0 Loop time of 0.61416 on 1 procs for 671 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.351948391 -385.397578304 -385.397578304 Force two-norm initial, final = 3.2872 4.0933e-12 Force max component initial, final = 2.87952 2.44539e-12 Final line search alpha, max atom move = 1 2.44539e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55507 | 0.55507 | 0.55507 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011818 | 0.011818 | 0.011818 | 0.0 | 1.92 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.12 Other | | 0.04641 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154397 -384.91485 -384.91485 1410.3145 5271.8978 83.496852 -1124.4511 -384.91485 0 1154400 -384.93369 -384.93369 344.15086 413.79384 296.99552 321.66324 -384.93369 0 1154500 -385.90638 -385.90638 167.83022 2943.4337 -1036.819 -1403.124 -385.90638 0 1154600 -386.07623 -386.07623 10.489486 133.27979 -123.00849 21.197152 -386.07623 0 1154700 -386.07759 -386.07759 -0.6032366 0.49604836 0.40942835 -2.7151865 -386.07759 0 1154800 -386.0776 -386.0776 -0.0055890629 -0.035307419 -0.040804213 0.059344443 -386.0776 0 1154900 -386.0776 -386.0776 -1.7268169e-06 -9.8088884e-07 -2.8650439e-06 -1.3345179e-06 -386.0776 0 1154908 -386.0776 -386.0776 -2.2481204e-07 -4.5573456e-07 -3.9894053e-07 1.8023896e-07 -386.0776 0 Loop time of 0.517274 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.914852981 -386.077595308 -386.077595308 Force two-norm initial, final = 6.63181 1.34155e-09 Force max component initial, final = 6.47403 5.38157e-10 Final line search alpha, max atom move = 1 5.38157e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44417 | 0.44417 | 0.44417 | 0.0 | 85.87 Neigh | 0.026967 | 0.026967 | 0.026967 | 0.0 | 5.21 Comm | 0.010555 | 0.010555 | 0.010555 | 0.0 | 2.04 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.11 Other | | 0.03493 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2124 ave 2124 max 2124 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: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154908 -385.2707 -385.2707 1556.3921 4213.2269 6.0780315 449.87137 -385.2707 0 1155000 -385.78922 -385.78922 -36.838677 -87.215154 14.693534 -37.994411 -385.78922 0 1155100 -385.78924 -385.78924 -0.51375342 -0.23053428 -0.0057586898 -1.3049673 -385.78924 0 1155200 -385.78924 -385.78924 -0.0037899 -0.0013348536 -0.016340849 0.0063060023 -385.78924 0 1155300 -385.78924 -385.78924 -5.013821e-06 -3.2198684e-05 1.2502488e-05 4.6547329e-06 -385.78924 0 1155364 -385.78924 -385.78924 -1.0631915e-09 2.2109984e-08 -2.067965e-08 -4.6199082e-09 -385.78924 0 Loop time of 0.446941 on 1 procs for 456 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.270702972 -385.789244318 -385.789244318 Force two-norm initial, final = 5.43205 3.76151e-11 Force max component initial, final = 5.05686 2.64566e-11 Final line search alpha, max atom move = 1 2.64566e-11 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40641 | 0.40641 | 0.40641 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081155 | 0.0081155 | 0.0081155 | 0.0 | 1.82 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.11 Other | | 0.03185 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15728 ave 15728 max 15728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15728 Ave neighs/atom = 135.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155364 -383.37631 -383.37631 4823.6688 7456.6901 -482.10696 7496.4232 -383.37631 0 1155400 -384.08111 -384.08111 -422.24376 -698.06902 -344.9236 -223.73866 -384.08111 0 1155500 -384.13457 -384.13457 25.084816 32.022019 -3.9455194 47.177947 -384.13457 0 1155600 -384.1364 -384.1364 4.176806 3.1750365 6.3890797 2.9663016 -384.1364 0 1155700 -384.1364 -384.1364 -0.75817709 -0.064127702 -1.5797836 -0.63061998 -384.1364 0 1155800 -384.1364 -384.1364 0.00055012585 0.0069568887 -0.015202315 0.0098958041 -384.1364 0 1155873 -384.1364 -384.1364 0.00015703522 0.0002684336 0.00010181708 0.00010085499 -384.1364 0 Loop time of 0.503895 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.376306325 -384.13639913 -384.13639913 Force two-norm initial, final = 12.9785 4.63199e-07 Force max component initial, final = 8.99086 3.25615e-07 Final line search alpha, max atom move = 1 3.25615e-07 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44183 | 0.44183 | 0.44183 | 0.0 | 87.68 Neigh | 0.016151 | 0.016151 | 0.016151 | 0.0 | 3.21 Comm | 0.010539 | 0.010539 | 0.010539 | 0.0 | 2.09 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.12 Other | | 0.0347 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15768 ave 15768 max 15768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15768 Ave neighs/atom = 135.931 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155873 -381.42644 -381.42644 4289.6504 3182.6514 -1232.7001 10919 -381.42644 0 1155900 -382.46008 -382.46008 -1098.5944 -1863.8992 -2159.9316 728.04755 -382.46008 0 1156000 -382.70719 -382.70719 14.305618 -81.447441 148.05328 -23.688982 -382.70719 0 1156100 -382.90407 -382.90407 36.086212 41.68785 28.853542 37.717243 -382.90407 0 1156200 -382.90776 -382.90776 -45.442028 -53.995448 -11.598028 -70.732608 -382.90776 0 1156300 -382.9078 -382.9078 0.68258307 0.53715554 0.44169759 1.0688961 -382.9078 0 1156400 -382.9078 -382.9078 -0.0019536293 -0.01131657 0.018143182 -0.0126875 -382.9078 0 1156500 -382.9078 -382.9078 -0.012815243 -0.0076220253 -0.022918283 -0.0079054213 -382.9078 0 1156541 -382.9078 -382.9078 0.0029608345 -0.00078803671 -0.0028487658 0.012519306 -382.9078 0 Loop time of 0.645503 on 1 procs for 668 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.426435721 -382.907804095 -382.907804095 Force two-norm initial, final = 14.2218 1.56318e-05 Force max component initial, final = 13.1896 1.49452e-05 Final line search alpha, max atom move = 1 1.49452e-05 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57626 | 0.57626 | 0.57626 | 0.0 | 89.27 Neigh | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.13 Comm | 0.011525 | 0.011525 | 0.011525 | 0.0 | 1.79 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.12 Other | | 0.056 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15148 Ave neighs/atom = 130.586 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156541 -381.63082 -381.63082 3613.4977 1618.4363 -191.58201 9413.6386 -381.63082 0 1156600 -382.01144 -382.01144 -99.444162 -287.28887 8.9466222 -19.99024 -382.01144 0 1156700 -382.01407 -382.01407 6.3547179 -0.53655471 15.464919 4.1357895 -382.01407 0 1156800 -382.01413 -382.01413 -0.0270072 -2.1358893 -0.012609306 2.067477 -382.01413 0 1156900 -382.01413 -382.01413 0.0054852991 0.0077221941 -0.03078633 0.039520034 -382.01413 0 1157000 -382.01413 -382.01413 0.00039574849 0.00040526147 0.00038611396 0.00039587003 -382.01413 0 1157100 -382.01413 -382.01413 1.9790905e-07 -1.2310117e-06 1.9049073e-06 -8.0168404e-08 -382.01413 0 1157197 -382.01413 -382.01413 3.5169038e-08 5.1180304e-08 3.4434983e-08 1.9891825e-08 -382.01413 0 Loop time of 0.622887 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.630821234 -382.014132792 -382.014132792 Force two-norm initial, final = 11.9541 8.07852e-11 Force max component initial, final = 11.5982 6.36867e-11 Final line search alpha, max atom move = 1 6.36867e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54805 | 0.54805 | 0.54805 | 0.0 | 87.99 Neigh | 0.017832 | 0.017832 | 0.017832 | 0.0 | 2.86 Comm | 0.01258 | 0.01258 | 0.01258 | 0.0 | 2.02 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.11 Other | | 0.04361 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15132 ave 15132 max 15132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15132 Ave neighs/atom = 130.448 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157197 -381.21662 -381.21662 3498.5485 1578.351 139.16511 8778.1292 -381.21662 0 1157200 -381.26435 -381.26435 1122.0621 2284.054 -394.0959 1476.2282 -381.26435 0 1157300 -381.58017 -381.58017 -27.55873 -90.4913 31.177735 -23.362624 -381.58017 0 1157400 -381.58131 -381.58131 -7.900345 -11.208403 -11.121662 -1.3709703 -381.58131 0 1157500 -381.58131 -381.58131 0.023405375 0.0089492307 0.048407908 0.012858985 -381.58131 0 1157600 -381.58131 -381.58131 6.1669861e-05 0.00023738251 -7.2567708e-06 -4.5116158e-05 -381.58131 0 1157700 -381.58131 -381.58131 -1.9944446e-08 8.9389726e-08 -2.5685615e-08 -1.2353745e-07 -381.58131 0 1157800 -381.58131 -381.58131 3.7697044e-08 4.8502942e-08 2.2124702e-08 4.2463488e-08 -381.58131 0 1157805 -381.58131 -381.58131 -3.8173708e-09 -2.927975e-09 3.3298246e-09 -1.1853962e-08 -381.58131 0 Loop time of 0.586728 on 1 procs for 608 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.216619345 -381.581311308 -381.581311308 Force two-norm initial, final = 11.2032 1.67009e-11 Force max component initial, final = 10.8952 1.46653e-11 Final line search alpha, max atom move = 1 1.46653e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51434 | 0.51434 | 0.51434 | 0.0 | 87.66 Neigh | 0.016542 | 0.016542 | 0.016542 | 0.0 | 2.82 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 2.17 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.11 Other | | 0.04232 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157805 -381.2541 -381.2541 1784.6306 235.29901 -11.292918 5129.8858 -381.2541 0 1157900 -381.41758 -381.41758 -211.69828 -760.23846 80.518475 44.625146 -381.41758 0 1158000 -381.43168 -381.43168 57.211324 89.351372 73.741539 8.5410597 -381.43168 0 1158100 -381.43178 -381.43178 -1.6749984 -2.4324126 -0.76145845 -1.831124 -381.43178 0 1158200 -381.43178 -381.43178 0.048709876 0.10756212 0.068612638 -0.030045129 -381.43178 0 1158288 -381.43178 -381.43178 7.3000441e-06 -5.6701659e-06 -2.9452276e-05 5.7022574e-05 -381.43178 0 Loop time of 0.471301 on 1 procs for 483 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.25409624 -381.431782232 -381.431782232 Force two-norm initial, final = 6.52661 4.50826e-07 Force max component initial, final = 6.43851 9.80054e-08 Final line search alpha, max atom move = 1 9.80054e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40879 | 0.40879 | 0.40879 | 0.0 | 86.74 Neigh | 0.017789 | 0.017789 | 0.017789 | 0.0 | 3.77 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 2.18 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.12 Other | | 0.03385 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158288 -381.37701 -381.37701 1323.7806 878.26979 64.464188 3028.608 -381.37701 0 1158300 -381.41596 -381.41596 -86.373468 37.001742 -212.83705 -83.285099 -381.41596 0 1158400 -381.42749 -381.42749 -3.8495513 -0.29353092 -6.7756384 -4.4794845 -381.42749 0 1158500 -381.42759 -381.42759 1.4665092 3.7166159 1.5247603 -0.84184853 -381.42759 0 1158600 -381.42759 -381.42759 0.37683073 0.97359759 0.27653681 -0.11964222 -381.42759 0 1158700 -381.42759 -381.42759 0.00023567166 -0.00056975923 -0.0055955853 0.0068723595 -381.42759 0 1158800 -381.42759 -381.42759 -0.00032099931 -0.00017541768 -3.9375636e-05 -0.00074820463 -381.42759 0 1158900 -381.42759 -381.42759 1.8338815e-05 2.3763158e-05 8.9204301e-06 2.2332858e-05 -381.42759 0 1158920 -381.42759 -381.42759 -3.4643917e-07 -6.1366567e-06 5.4872571e-06 -3.8991786e-07 -381.42759 0 Loop time of 0.593299 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.377013007 -381.427587056 -381.427587056 Force two-norm initial, final = 4.07774 1.05898e-08 Force max component initial, final = 3.83215 7.78241e-09 Final line search alpha, max atom move = 1 7.78241e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53336 | 0.53336 | 0.53336 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 1.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.12 Other | | 0.0475 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158920 -381.35012 -381.35012 1865.8886 2272.8828 940.26808 2384.5148 -381.35012 0 1159000 -381.3949 -381.3949 -6.7631275 -8.9279132 2.7773365 -14.138806 -381.3949 0 1159100 -381.39567 -381.39567 -2.1224388 -2.3762993 -2.1843504 -1.8066667 -381.39567 0 1159200 -381.39567 -381.39567 0.0028830649 -0.031723153 0.0024829016 0.037889446 -381.39567 0 1159300 -381.39567 -381.39567 -2.2182726e-07 -1.5138319e-06 -8.3804677e-07 1.6863969e-06 -381.39567 0 1159400 -381.39567 -381.39567 9.2508404e-10 2.5282787e-09 -1.2228528e-09 1.4698262e-09 -381.39567 0 1159402 -381.39567 -381.39567 8.6849911e-09 -7.9381766e-11 1.6043373e-08 1.0090982e-08 -381.39567 0 Loop time of 0.45533 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.350117895 -381.39567159 -381.39567159 Force two-norm initial, final = 4.39045 2.47239e-11 Force max component initial, final = 3.0263 2.04361e-11 Final line search alpha, max atom move = 1 2.04361e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41151 | 0.41151 | 0.41151 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008795 | 0.008795 | 0.008795 | 0.0 | 1.93 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.13 Other | | 0.03436 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159402 -381.12346 -381.12346 2405.2996 3081.635 1997.2934 2136.9704 -381.12346 0 1159500 -381.1901 -381.1901 -0.79065475 3.9310225 2.2724301 -8.5754169 -381.1901 0 1159600 -381.19041 -381.19041 -2.1509733 -1.0333852 -7.4698146 2.0502799 -381.19041 0 1159700 -381.19041 -381.19041 -0.0017150874 -0.0043496264 -0.0075968718 0.0068012358 -381.19041 0 1159800 -381.19041 -381.19041 1.7940465e-06 -8.6327871e-07 2.2791595e-05 -1.6546177e-05 -381.19041 0 1159900 -381.19041 -381.19041 -2.4851391e-09 4.1499256e-09 -1.0586709e-09 -1.0546672e-08 -381.19041 0 1159934 -381.19041 -381.19041 -1.2662875e-09 -1.7314635e-09 -2.3655968e-10 -1.8308393e-09 -381.19041 0 Loop time of 0.48333 on 1 procs for 532 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.123462769 -381.190410983 -381.190410983 Force two-norm initial, final = 5.45689 4.05075e-12 Force max component initial, final = 3.92635 2.33845e-12 Final line search alpha, max atom move = 1 2.33845e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43649 | 0.43649 | 0.43649 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096142 | 0.0096142 | 0.0096142 | 0.0 | 1.99 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.12 Other | | 0.03655 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159934 -380.68736 -380.68736 2273.998 2797.4645 2192.8983 1831.6312 -380.68736 0 1160000 -380.80577 -380.80577 -67.489333 -227.48249 -61.09245 86.106936 -380.80577 0 1160100 -380.81037 -380.81037 -54.476849 -41.961927 -24.195856 -97.272764 -380.81037 0 1160200 -380.81079 -380.81079 0.75382879 -0.89819208 3.4327614 -0.27308294 -380.81079 0 1160300 -380.8108 -380.8108 0.061166933 -0.032297633 -0.24382129 0.45961972 -380.8108 0 1160400 -380.8108 -380.8108 -0.00055745784 -0.00079804374 -0.0010616202 0.00018729039 -380.8108 0 1160500 -380.8108 -380.8108 1.2643603e-06 1.3167112e-06 6.3238243e-07 1.8439872e-06 -380.8108 0 1160600 -380.8108 -380.8108 1.9927791e-09 -3.3334671e-10 3.2052867e-09 3.1063973e-09 -380.8108 0 1160647 -380.8108 -380.8108 -9.3839806e-10 -5.1410392e-10 -1.5809127e-09 -7.201775e-10 -380.8108 0 Loop time of 0.645087 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.687358125 -380.810804575 -380.810804575 Force two-norm initial, final = 5.24464 2.85891e-12 Force max component initial, final = 3.58005 2.02962e-12 Final line search alpha, max atom move = 1 2.02962e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58227 | 0.58227 | 0.58227 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 2.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.13 Other | | 0.04885 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160647 -380.17415 -380.17415 2226.3691 2470.5217 2106.4291 2102.1564 -380.17415 0 1160700 -380.34022 -380.34022 -198.01013 -243.08637 -492.18834 141.24431 -380.34022 0 1160800 -380.34635 -380.34635 4.5626205 4.1155817 10.479904 -0.90762475 -380.34635 0 1160900 -380.34667 -380.34667 39.223857 61.284662 -18.913771 75.30068 -380.34667 0 1161000 -380.34669 -380.34669 0.44545337 1.8050419 -0.49581968 0.027137868 -380.34669 0 1161100 -380.34669 -380.34669 3.3715614e-05 0.00024582389 -0.00053695034 0.00039227328 -380.34669 0 1161122 -380.34669 -380.34669 -3.4163981e-06 2.5903695e-06 3.6406586e-05 -4.924615e-05 -380.34669 0 Loop time of 0.443601 on 1 procs for 475 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.174149871 -380.34668937 -380.34668937 Force two-norm initial, final = 5.22522 8.78043e-08 Force max component initial, final = 3.17442 6.3358e-08 Final line search alpha, max atom move = 1 6.3358e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4017 | 0.4017 | 0.4017 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086572 | 0.0086572 | 0.0086572 | 0.0 | 1.95 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.12 Other | | 0.03264 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161122 -379.74077 -379.74077 1861.8973 1803.2913 1706.149 2076.2518 -379.74077 0 1161200 -379.91122 -379.91122 -104.90106 3.8033139 -177.02615 -141.48033 -379.91122 0 1161300 -379.9195 -379.9195 -0.32384548 -0.026126121 3.5488473 -4.4942576 -379.9195 0 1161400 -379.91967 -379.91967 -2.842403 -5.1394889 -0.97715158 -2.4105685 -379.91967 0 1161500 -379.91968 -379.91968 -0.16611531 -0.058590883 -0.39665785 -0.043097194 -379.91968 0 1161600 -379.91968 -379.91968 0.11188932 0.044943256 0.034718681 0.25600603 -379.91968 0 1161700 -379.91968 -379.91968 0.014161124 -0.0063297145 0.050707152 -0.0018940664 -379.91968 0 1161800 -379.91968 -379.91968 -0.018414209 -0.024478619 -0.011207144 -0.019556864 -379.91968 0 1161876 -379.91968 -379.91968 5.204196e-05 -6.4052964e-05 0.0002420296 -2.1850762e-05 -379.91968 0 Loop time of 0.691342 on 1 procs for 754 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.74076621 -379.919682747 -379.919682747 Force two-norm initial, final = 4.55735 6.45177e-07 Force max component initial, final = 2.67959 3.12841e-07 Final line search alpha, max atom move = 1 3.12841e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62369 | 0.62369 | 0.62369 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014817 | 0.014817 | 0.014817 | 0.0 | 2.14 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.13 Other | | 0.0518 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161876 -379.49515 -379.49515 951.66256 536.11831 1215.0757 1103.7937 -379.49515 0 1161900 -379.65193 -379.65193 434.86965 294.83022 145.67598 864.10275 -379.65193 0 1162000 -379.68186 -379.68186 -74.177832 117.46363 -288.55858 -51.438545 -379.68186 0 1162100 -379.684 -379.684 1.2972147 -6.5797868 8.4982834 1.9731476 -379.684 0 1162200 -379.684 -379.684 -0.094806153 -0.15504016 -0.03699985 -0.092378454 -379.684 0 1162300 -379.684 -379.684 -0.0036770536 -0.012500561 -0.0080032974 0.0094726973 -379.684 0 1162400 -379.684 -379.684 -0.00014199814 0.00018278581 -0.00035808391 -0.00025069632 -379.684 0 1162500 -379.684 -379.684 -3.0508639e-06 -7.7243634e-06 2.6995666e-07 -1.698185e-06 -379.684 0 1162600 -379.684 -379.684 8.3135359e-10 5.0823225e-08 -1.7978306e-07 1.314539e-07 -379.684 0 1162700 -379.684 -379.684 9.0582097e-09 9.5279329e-09 5.2143925e-09 1.2432304e-08 -379.684 0 1162723 -379.684 -379.684 -8.9014909e-10 -9.8722746e-10 -5.9636311e-10 -1.0868567e-09 -379.684 0 Loop time of 0.787736 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.495154181 -379.684002295 -379.684002295 Force two-norm initial, final = 2.89293 2.7101e-12 Force max component initial, final = 1.57032 1.405e-12 Final line search alpha, max atom move = 1 1.405e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70829 | 0.70829 | 0.70829 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 2.52 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.12 Other | | 0.05851 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162723 -379.49204 -379.49204 114.70496 -291.01582 725.67172 -90.541023 -379.49204 0 1162800 -379.6852 -379.6852 -39.961581 12.675337 -90.021252 -42.538826 -379.6852 0 1162900 -379.68764 -379.68764 -19.211659 -51.088064 12.105344 -18.652258 -379.68764 0 1163000 -379.68784 -379.68784 -0.5242685 -0.98881105 0.66798458 -1.251979 -379.68784 0 1163100 -379.68784 -379.68784 -0.041195841 0.062791354 0.4959561 -0.68233498 -379.68784 0 1163200 -379.68784 -379.68784 -0.00019072152 -0.00010596064 0.00017257981 -0.00063878373 -379.68784 0 1163300 -379.68784 -379.68784 -3.8551044e-07 9.8826809e-06 -1.260504e-06 -9.7787082e-06 -379.68784 0 1163400 -379.68784 -379.68784 1.5020333e-09 -8.2497465e-10 -9.2824183e-10 6.2593165e-09 -379.68784 0 1163430 -379.68784 -379.68784 -1.6799197e-10 1.3083919e-09 -3.8515649e-10 -1.4272113e-09 -379.68784 0 Loop time of 0.658252 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.492037575 -379.687841867 -379.687841867 Force two-norm initial, final = 2.07504 3.99414e-12 Force max component initial, final = 0.937636 1.84383e-12 Final line search alpha, max atom move = 1 1.84383e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59709 | 0.59709 | 0.59709 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012449 | 0.012449 | 0.012449 | 0.0 | 1.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.12 Other | | 0.04781 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163430 -379.73108 -379.73108 -517.71344 -871.65223 269.3781 -950.86617 -379.73108 0 1163500 -379.87349 -379.87349 193.91417 133.87521 199.52947 248.33783 -379.87349 0 1163600 -379.87417 -379.87417 32.328952 59.480688 9.0382567 28.46791 -379.87417 0 1163700 -379.87421 -379.87421 3.0393691 3.160064 3.8308643 2.1271791 -379.87421 0 1163800 -379.87421 -379.87421 -0.022004548 -0.02781454 -0.010087067 -0.028112039 -379.87421 0 1163900 -379.87421 -379.87421 -0.0002328283 0.0020839705 -0.00025021579 -0.0025322396 -379.87421 0 1163966 -379.87421 -379.87421 -3.0178998e-05 -8.1627271e-05 -2.2128971e-05 1.3219247e-05 -379.87421 0 Loop time of 0.489362 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.731078458 -379.87420622 -379.87420622 Force two-norm initial, final = 2.37102 1.12198e-07 Force max component initial, final = 1.22564 1.04926e-07 Final line search alpha, max atom move = 1 1.04926e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4428 | 0.4428 | 0.4428 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096061 | 0.0096061 | 0.0096061 | 0.0 | 1.96 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.12 Other | | 0.03627 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163966 -380.03978 -380.03978 -1654.9977 -2373.8164 -295.14495 -2296.0319 -380.03978 0 1164000 -380.20953 -380.20953 -19.123431 -52.343529 56.73791 -61.764676 -380.20953 0 1164100 -380.21375 -380.21375 22.526123 24.35047 8.1228713 35.105028 -380.21375 0 1164200 -380.21393 -380.21393 2.2789748 4.0405528 1.9497022 0.84666923 -380.21393 0 1164300 -380.21393 -380.21393 0.092100181 0.3961294 0.12439361 -0.24422246 -380.21393 0 1164400 -380.21393 -380.21393 -0.001172685 0.00041439391 0.00063792352 -0.0045703725 -380.21393 0 1164500 -380.21393 -380.21393 -1.0632421e-06 1.4398754e-05 -1.0200661e-06 -1.6568414e-05 -380.21393 0 1164600 -380.21393 -380.21393 1.1936066e-07 1.5581825e-07 1.278754e-07 7.4388339e-08 -380.21393 0 1164700 -380.21393 -380.21393 4.7641491e-10 -1.3497615e-09 -3.9220635e-09 6.7010697e-09 -380.21393 0 1164800 -380.21393 -380.21393 -3.3743639e-09 -7.8161353e-09 -9.070519e-09 6.7635626e-09 -380.21393 0 1164824 -380.21393 -380.21393 -2.6496859e-09 -2.8740693e-09 -2.8434683e-09 -2.23152e-09 -380.21393 0 Loop time of 0.780775 on 1 procs for 858 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.03977743 -380.213930005 -380.213930005 Force two-norm initial, final = 4.52386 6.55036e-12 Force max component initial, final = 3.05231 3.6801e-12 Final line search alpha, max atom move = 1 3.6801e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70499 | 0.70499 | 0.70499 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0154 | 0.0154 | 0.0154 | 0.0 | 1.97 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.12 Other | | 0.05926 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164824 -380.57496 -380.57496 -1859.1172 -2497.4038 -507.87007 -2572.0776 -380.57496 0 1164900 -380.77475 -380.77475 11.23646 56.609143 -9.9852949 -12.914469 -380.77475 0 1165000 -380.78177 -380.78177 6.7935078 1.5624844 3.7977649 15.020274 -380.78177 0 1165100 -380.78179 -380.78179 -0.38141946 -0.99759641 0.15710407 -0.30376603 -380.78179 0 1165200 -380.78179 -380.78179 1.118299 1.4894239 0.65488915 1.2105839 -380.78179 0 1165300 -380.78179 -380.78179 0.00087697969 0.00099165152 0.00088293488 0.00075635268 -380.78179 0 1165400 -380.78179 -380.78179 1.2128184e-08 -1.9986491e-08 4.8065178e-08 8.3058655e-09 -380.78179 0 1165431 -380.78179 -380.78179 -1.6525175e-09 -1.4880906e-09 -1.9945511e-09 -1.4749108e-09 -380.78179 0 Loop time of 0.555698 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.574957278 -380.781790304 -380.781790304 Force two-norm initial, final = 4.83744 4.72855e-12 Force max component initial, final = 3.29 2.53708e-12 Final line search alpha, max atom move = 1 2.53708e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50118 | 0.50118 | 0.50118 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011643 | 0.011643 | 0.011643 | 0.0 | 2.10 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.12 Other | | 0.0421 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165431 -381.21661 -381.21661 -1862.884 -2154.6311 -670.95421 -2763.0667 -381.21661 0 1165500 -381.4345 -381.4345 -7.9634733 57.345755 50.706737 -131.94291 -381.4345 0 1165600 -381.45212 -381.45212 -5.3957165 -122.19521 219.27722 -113.26915 -381.45212 0 1165700 -381.4531 -381.4531 5.1478322 13.036034 -1.5466998 3.9541621 -381.4531 0 1165800 -381.45311 -381.45311 -1.2171078 -1.2259937 -1.033128 -1.3922018 -381.45311 0 1165900 -381.45311 -381.45311 -0.00030351778 -0.0051631248 0.0084292628 -0.0041766914 -381.45311 0 1166000 -381.45311 -381.45311 -6.7174519e-06 -3.3663774e-05 3.8525158e-06 9.6589024e-06 -381.45311 0 1166100 -381.45311 -381.45311 -2.6381014e-08 -4.7709655e-08 9.3874619e-08 -1.2530801e-07 -381.45311 0 1166200 -381.45311 -381.45311 -1.1927872e-09 -4.044691e-09 1.1358507e-09 -6.6952127e-10 -381.45311 0 1166210 -381.45311 -381.45311 -2.0131156e-09 -2.1252794e-09 -2.0576074e-09 -1.8564598e-09 -381.45311 0 Loop time of 0.744387 on 1 procs for 779 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.216605029 -381.453108449 -381.453108449 Force two-norm initial, final = 4.70511 4.98647e-12 Force max component initial, final = 3.51456 2.68161e-12 Final line search alpha, max atom move = 1 2.68161e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65706 | 0.65706 | 0.65706 | 0.0 | 88.27 Neigh | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.16 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 2.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.12 Other | | 0.05494 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 14988 ave 14988 max 14988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14988 Ave neighs/atom = 129.207 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166210 -381.95331 -381.95331 -1949.2219 -2123.3939 -838.10576 -2886.1661 -381.95331 0 1166300 -382.14609 -382.14609 84.448498 24.229475 -117.94654 347.06256 -382.14609 0 1166400 -382.14755 -382.14755 -0.90878044 -0.58471103 -2.3892804 0.24765015 -382.14755 0 1166500 -382.14758 -382.14758 0.016527022 0.10229232 0.17794153 -0.23065279 -382.14758 0 1166600 -382.14758 -382.14758 -0.0002035904 -3.5443977e-05 -0.00079333578 0.00021800857 -382.14758 0 1166700 -382.14758 -382.14758 -3.8125618e-09 -1.8181406e-08 5.6643271e-09 1.0793936e-09 -382.14758 0 1166768 -382.14758 -382.14758 1.3006445e-09 -3.5781519e-09 3.0199695e-09 4.4601159e-09 -382.14758 0 Loop time of 0.516639 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.953311097 -382.147576295 -382.147576295 Force two-norm initial, final = 4.75171 1.47109e-11 Force max component initial, final = 3.64449 5.62965e-12 Final line search alpha, max atom move = 1 5.62965e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46645 | 0.46645 | 0.46645 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010051 | 0.010051 | 0.010051 | 0.0 | 1.95 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.12 Other | | 0.03943 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14956 ave 14956 max 14956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14956 Ave neighs/atom = 128.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166768 -382.50368 -382.50368 -1841.2603 -1712.6868 -880.49113 -2930.6028 -382.50368 0 1166800 -382.83037 -382.83037 -1214.2416 -2512.7245 1081.882 -2211.8823 -382.83037 0 1166900 -385.10477 -385.10477 510.32722 509.31915 -589.2883 1610.9508 -385.10477 0 1167000 -385.1468 -385.1468 -2.2351218 -20.862434 7.9510001 6.2060686 -385.1468 0 1167100 -385.14686 -385.14686 -2.8741479 -4.7963392 -3.8044606 -0.021644063 -385.14686 0 1167200 -385.14686 -385.14686 0.05243899 0.32769905 0.21377412 -0.3841562 -385.14686 0 1167300 -385.14686 -385.14686 -0.028413114 -0.058011656 -0.083687658 0.056459973 -385.14686 0 1167400 -385.14686 -385.14686 0.06015642 0.018132041 0.11146352 0.050873703 -385.14686 0 1167401 -385.14686 -385.14686 -0.028891781 -0.065335818 0.013701048 -0.035040573 -385.14686 0 Loop time of 0.604195 on 1 procs for 633 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.503677149 -385.146860003 -385.146860003 Force two-norm initial, final = 4.46148 0.000104551 Force max component initial, final = 3.68408 8.00576e-05 Final line search alpha, max atom move = 1 8.00576e-05 Iterations, force evaluations = 633 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54194 | 0.54194 | 0.54194 | 0.0 | 89.70 Neigh | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.26 Comm | 0.011337 | 0.011337 | 0.011337 | 0.0 | 1.88 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.11 Other | | 0.04852 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 15344 ave 15344 max 15344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15344 Ave neighs/atom = 132.276 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167401 -385.56009 -385.56009 -1936.5735 -3060.0363 -892.34549 -1857.3387 -385.56009 0 1167500 -385.65202 -385.65202 -6.9552619 -6.4099604 -5.6000963 -8.8557291 -385.65202 0 1167600 -385.65205 -385.65205 -0.62241423 -1.2101628 -0.10334925 -0.5537306 -385.65205 0 1167700 -385.65205 -385.65205 0.20189364 0.18996317 0.20820548 0.20751226 -385.65205 0 1167800 -385.65205 -385.65205 0.0011285902 0.0051403142 -0.00025330955 -0.0015012339 -385.65205 0 1167871 -385.65205 -385.65205 -5.1032037e-07 -7.420467e-07 -1.611424e-06 8.2250962e-07 -385.65205 0 Loop time of 0.440588 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.560085355 -385.65204738 -385.65204738 Force two-norm initial, final = 4.60275 3.30926e-09 Force max component initial, final = 3.75427 1.96817e-09 Final line search alpha, max atom move = 1 1.96817e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39894 | 0.39894 | 0.39894 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083933 | 0.0083933 | 0.0083933 | 0.0 | 1.91 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.12 Other | | 0.03265 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167871 -385.88638 -385.88638 -1814.9648 -2508.5377 -1020.5445 -1915.8122 -385.88638 0 1167900 -385.96009 -385.96009 -237.23512 -178.10513 -456.13105 -77.469183 -385.96009 0 1168000 -385.96134 -385.96134 11.335963 3.0991723 15.031113 15.877602 -385.96134 0 1168100 -385.96135 -385.96135 0.14396497 -0.06716682 0.43013123 0.068930503 -385.96135 0 1168200 -385.96135 -385.96135 0.043073478 0.096367364 0.078525874 -0.045672804 -385.96135 0 1168300 -385.96135 -385.96135 -4.0880322e-05 -7.4892656e-05 -9.8924399e-05 5.1176088e-05 -385.96135 0 1168400 -385.96135 -385.96135 1.8421795e-07 5.6043896e-07 2.3383544e-07 -2.4162055e-07 -385.96135 0 1168464 -385.96135 -385.96135 -2.8964822e-09 -1.2462854e-09 -2.2427955e-09 -5.2003656e-09 -385.96135 0 Loop time of 0.578296 on 1 procs for 593 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.88638063 -385.961346349 -385.961346349 Force two-norm initial, final = 4.14023 8.3161e-12 Force max component initial, final = 3.06658 6.35261e-12 Final line search alpha, max atom move = 1 6.35261e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51875 | 0.51875 | 0.51875 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 2.40 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0042257 | 0.0042257 | 0.0042257 | 0.0 | 0.73 Other | | 0.0413 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15288 ave 15288 max 15288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15288 Ave neighs/atom = 131.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168464 -386.15622 -386.15622 -1681.578 -2358.9355 -1003.6211 -1682.1774 -386.15622 0 1168500 -386.25917 -386.25917 -66.187767 -12.754883 -141.5704 -44.238021 -386.25917 0 1168600 -386.27005 -386.27005 -1.2345826 -2.1825433 2.0682305 -3.5894348 -386.27005 0 1168700 -386.27009 -386.27009 0.84254226 1.0224483 1.3932653 0.11191317 -386.27009 0 1168800 -386.27009 -386.27009 0.23935859 0.3802864 0.38041673 -0.042627353 -386.27009 0 1168900 -386.27009 -386.27009 0.0026926577 0.0023634413 0.0031087168 0.0026058149 -386.27009 0 1169000 -386.27009 -386.27009 0.00043214091 0.00051405149 -0.0005991734 0.0013815446 -386.27009 0 1169100 -386.27009 -386.27009 0.00052064636 0.00044957431 0.0017180758 -0.00060571103 -386.27009 0 1169200 -386.27009 -386.27009 1.6917004e-06 1.537142e-06 3.7745438e-06 -2.3658475e-07 -386.27009 0 1169212 -386.27009 -386.27009 -2.243416e-07 -2.0179152e-07 -3.1998684e-07 -1.5124644e-07 -386.27009 0 Loop time of 0.68889 on 1 procs for 748 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.156220221 -386.270091335 -386.270091335 Force two-norm initial, final = 3.85372 7.65764e-10 Force max component initial, final = 2.87419 3.87607e-10 Final line search alpha, max atom move = 1 3.87607e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62573 | 0.62573 | 0.62573 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 1.89 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.12 Other | | 0.0492 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15324 ave 15324 max 15324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15324 Ave neighs/atom = 132.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169212 -386.50528 -386.50528 -1743.8473 -1527.8912 -1404.6515 -2298.9993 -386.50528 0 1169300 -386.72008 -386.72008 -105.55981 -28.248113 -93.845669 -194.58563 -386.72008 0 1169400 -386.72163 -386.72163 2.7956898 -1.5476163 5.743908 4.1907775 -386.72163 0 1169472 -386.72163 -386.72163 0.00011812714 0.00010873762 0.00066179074 -0.00041614695 -386.72163 0 Loop time of 0.263282 on 1 procs for 260 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.505278516 -386.721632362 -386.721632362 Force two-norm initial, final = 3.91436 2.44589e-06 Force max component initial, final = 2.78861 7.96915e-07 Final line search alpha, max atom move = 1 7.96915e-07 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23048 | 0.23048 | 0.23048 | 0.0 | 87.54 Neigh | 0.0096033 | 0.0096033 | 0.0096033 | 0.0 | 3.65 Comm | 0.0051274 | 0.0051274 | 0.0051274 | 0.0 | 1.95 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.11 Other | | 0.01773 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 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: 15500 ave 15500 max 15500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15500 Ave neighs/atom = 133.621 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169472 -387.14603 -387.14603 -2932.5185 -2455.9948 -2424.5204 -3917.0404 -387.14603 0 1169500 -387.48624 -387.48624 85.702756 794.94648 728.85951 -1266.6977 -387.48624 0 1169600 -387.52229 -387.52229 52.173915 100.24065 139.73059 -83.449496 -387.52229 0 1169700 -387.52384 -387.52384 3.8140788 4.27952 4.4668845 2.6958318 -387.52384 0 1169800 -387.52387 -387.52387 -0.71015793 -0.22322796 -1.1827247 -0.72452117 -387.52387 0 1169900 -387.52387 -387.52387 0.011587083 0.0098551681 0.0088978753 0.016008206 -387.52387 0 1170000 -387.52387 -387.52387 1.037125e-07 5.5709932e-07 3.8485651e-07 -6.3081833e-07 -387.52387 0 1170100 -387.52387 -387.52387 4.9823727e-09 -2.0130228e-09 8.2388367e-09 8.7213043e-09 -387.52387 0 1170135 -387.52387 -387.52387 8.8174184e-09 8.5448573e-09 3.5306922e-09 1.4376706e-08 -387.52387 0 Loop time of 0.640932 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.146031954 -387.523869016 -387.523869016 Force two-norm initial, final = 6.4486 2.0987e-11 Force max component initial, final = 4.72157 1.73571e-11 Final line search alpha, max atom move = 1 1.73571e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56419 | 0.56419 | 0.56419 | 0.0 | 88.03 Neigh | 0.018032 | 0.018032 | 0.018032 | 0.0 | 2.81 Comm | 0.013185 | 0.013185 | 0.013185 | 0.0 | 2.06 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.12 Other | | 0.04464 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15764 ave 15764 max 15764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15764 Ave neighs/atom = 135.897 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170135 -388.14 -388.14 -2234.8502 -336.20065 -2288.7936 -4079.5564 -388.14 0 1170200 -388.61522 -388.61522 -14.329948 -67.833502 185.17955 -160.3359 -388.61522 0 1170300 -388.62413 -388.62413 1.7691847 6.8472293 0.60468319 -2.1443582 -388.62413 0 1170400 -388.62413 -388.62413 -0.001335687 0.0039128129 -0.0052726538 -0.0026472202 -388.62413 0 1170430 -388.62413 -388.62413 0.0018314931 0.0031306367 0.011839129 -0.0094752857 -388.62413 0 Loop time of 0.301219 on 1 procs for 295 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.140000628 -388.624133128 -388.624133128 Force two-norm initial, final = 5.81836 1.89346e-05 Force max component initial, final = 4.87903 1.40922e-05 Final line search alpha, max atom move = 1 1.40922e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26421 | 0.26421 | 0.26421 | 0.0 | 87.71 Neigh | 0.0095692 | 0.0095692 | 0.0095692 | 0.0 | 3.18 Comm | 0.0056787 | 0.0056787 | 0.0056787 | 0.0 | 1.89 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.10 Other | | 0.02141 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15868 ave 15868 max 15868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15868 Ave neighs/atom = 136.793 Neighbor list builds = 25 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170430 -388.70887 -388.70887 14.101382 517.87248 -237.06025 -238.50808 -388.70887 0 1170500 -388.82735 -388.82735 -1.678971 -7.5816355 2.3176204 0.22710196 -388.82735 0 1170600 -388.82737 -388.82737 -0.00032466202 -0.00022308755 0.00028696049 -0.001037859 -388.82737 0 1170700 -388.82737 -388.82737 4.0221706e-07 4.0580785e-07 3.1353724e-07 4.8730609e-07 -388.82737 0 1170761 -388.82737 -388.82737 3.2027705e-09 2.8351268e-09 -5.8501476e-09 1.2623332e-08 -388.82737 0 Loop time of 0.310192 on 1 procs for 331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708866976 -388.827371421 -388.827371421 Force two-norm initial, final = 1.34528 1.73642e-11 Force max component initial, final = 0.616107 1.50193e-11 Final line search alpha, max atom move = 1 1.50193e-11 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28208 | 0.28208 | 0.28208 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058064 | 0.0058064 | 0.0058064 | 0.0 | 1.87 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.11 Other | | 0.02186 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170761 -387.56855 -387.56855 2875.8352 2688.9121 3265.7864 2672.8072 -387.56855 0 1170800 -387.78157 -387.78157 12.022145 -3.4687994 8.9570079 30.578225 -387.78157 0 1170900 -387.7827 -387.7827 -0.14120736 -0.22748346 -0.095293033 -0.10084559 -387.7827 0 1171000 -387.7827 -387.7827 -0.016798962 -0.0096636786 -0.053194414 0.012461206 -387.7827 0 1171100 -387.7827 -387.7827 -5.3998931e-05 -0.0011059627 -0.0024413287 0.0033852946 -387.7827 0 1171200 -387.7827 -387.7827 -2.9709548e-09 -7.6491742e-09 -1.3612423e-09 9.7551987e-11 -387.7827 0 1171208 -387.7827 -387.7827 2.0768815e-09 7.8247538e-09 -7.9442968e-09 6.3501875e-09 -387.7827 0 Loop time of 0.417164 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.568551304 -387.782703195 -387.782703195 Force two-norm initial, final = 6.12744 1.54058e-11 Force max component initial, final = 3.88373 9.46464e-12 Final line search alpha, max atom move = 1 9.46464e-12 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3799 | 0.3799 | 0.3799 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077596 | 0.0077596 | 0.0077596 | 0.0 | 1.86 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.11 Other | | 0.02895 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171208 -385.56879 -385.56879 6613.8789 6878.0292 6121.3771 6842.2304 -385.56879 0 1171300 -386.15265 -386.15265 -2.9208641 -4.8621033 -8.5529813 4.6524922 -386.15265 0 1171400 -386.15279 -386.15279 0.0011526936 0.0052668802 0.011782399 -0.013591199 -386.15279 0 1171424 -386.15279 -386.15279 -0.00096301539 -0.0003858376 -6.8903984e-05 -0.0024343046 -386.15279 0 Loop time of 0.219907 on 1 procs for 216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.56879464 -386.152792691 -386.152792691 Force two-norm initial, final = 13.9027 9.74135e-06 Force max component initial, final = 8.2035 3.36538e-06 Final line search alpha, max atom move = 1 3.36538e-06 Iterations, force evaluations = 216 431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19119 | 0.19119 | 0.19119 | 0.0 | 86.94 Neigh | 0.0093393 | 0.0093393 | 0.0093393 | 0.0 | 4.25 Comm | 0.0044055 | 0.0044055 | 0.0044055 | 0.0 | 2.00 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.11 Other | | 0.0147 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15792 ave 15792 max 15792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15792 Ave neighs/atom = 136.138 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171424 -383.98576 -383.98576 7137.1126 6064.2577 6115.4912 9231.589 -383.98576 0 1171500 -384.82 -384.82 -48.854672 -19.029342 -195.12719 67.592521 -384.82 0 1171600 -384.82826 -384.82826 4.0523794 10.105435 2.4846208 -0.4329174 -384.82826 0 1171700 -384.82832 -384.82832 -0.37224774 -0.14533896 -0.17272428 -0.79867998 -384.82832 0 1171800 -384.82832 -384.82832 -0.075561558 -0.085832659 -0.052441242 -0.088410774 -384.82832 0 1171900 -384.82832 -384.82832 0.00039315119 0.0035197286 0.00515067 -0.007490945 -384.82832 0 1172000 -384.82832 -384.82832 0.00014588219 0.00010941988 0.00012253854 0.00020568814 -384.82832 0 1172100 -384.82832 -384.82832 3.1379912e-07 3.9957033e-07 3.1585182e-07 2.259752e-07 -384.82832 0 1172200 -384.82832 -384.82832 -8.4726833e-09 -9.4444386e-09 -7.6197365e-09 -8.3538748e-09 -384.82832 0 1172225 -384.82832 -384.82832 7.3005587e-10 3.0974223e-09 -7.6827761e-10 -1.3897709e-10 -384.82832 0 Loop time of 0.771558 on 1 procs for 801 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.98576071 -384.828319554 -384.828319554 Force two-norm initial, final = 15.4549 4.83834e-12 Force max component initial, final = 11.1003 3.77223e-12 Final line search alpha, max atom move = 1 3.77223e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68757 | 0.68757 | 0.68757 | 0.0 | 89.11 Neigh | 0.012524 | 0.012524 | 0.012524 | 0.0 | 1.62 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 1.94 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.11 Other | | 0.0555 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2118 ave 2118 max 2118 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: 15368 ave 15368 max 15368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15368 Ave neighs/atom = 132.483 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172225 -383.4085 -383.4085 5241.976 3954.0076 3724.1755 8047.7448 -383.4085 0 1172300 -383.85684 -383.85684 66.77958 -74.132211 147.34979 127.12116 -383.85684 0 1172400 -383.86611 -383.86611 178.61867 97.44289 215.18264 223.23048 -383.86611 0 1172500 -383.95454 -383.95454 -19.60253 -31.817318 -4.4276621 -22.562611 -383.95454 0 1172600 -383.95732 -383.95732 2.5603325 5.0716243 1.4340318 1.1753413 -383.95732 0 1172700 -383.95734 -383.95734 -0.21059986 0.54028025 -0.77014659 -0.40193323 -383.95734 0 1172800 -383.95734 -383.95734 0.010702513 0.050896734 0.51576758 -0.53455677 -383.95734 0 1172900 -383.95734 -383.95734 -0.062012248 -0.22260738 0.033092935 0.0034777039 -383.95734 0 1173000 -383.95734 -383.95734 0.0001930451 0.0014500171 -0.00037393786 -0.00049694391 -383.95734 0 1173059 -383.95734 -383.95734 -1.6123722e-06 5.4289953e-06 -3.4593858e-06 -6.8067261e-06 -383.95734 0 Loop time of 0.807419 on 1 procs for 834 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.408502997 -383.957336927 -383.957336927 Force two-norm initial, final = 12.025 1.15192e-08 Force max component initial, final = 9.78489 8.26027e-09 Final line search alpha, max atom move = 1 8.26027e-09 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7125 | 0.7125 | 0.7125 | 0.0 | 88.24 Neigh | 0.020895 | 0.020895 | 0.020895 | 0.0 | 2.59 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 1.96 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.12 Other | | 0.05704 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173059 -383.2504 -383.2504 3704.7742 3010.7269 2382.2972 5721.2986 -383.2504 0 1173100 -383.45063 -383.45063 -131.61023 13.839417 -503.10202 94.431916 -383.45063 0 1173200 -383.48061 -383.48061 234.73076 421.57288 175.70444 106.91495 -383.48061 0 1173300 -383.48237 -383.48237 3.7086207 8.3241604 0.40871698 2.3929848 -383.48237 0 1173400 -383.48238 -383.48238 0.016556621 -0.080237531 -0.1499655 0.27987289 -383.48238 0 1173500 -383.48238 -383.48238 0.00049822202 0.00032952508 0.00077853206 0.00038660893 -383.48238 0 1173600 -383.48238 -383.48238 3.5126679e-09 1.6460995e-08 -1.0472935e-08 4.5499437e-09 -383.48238 0 1173700 -383.48238 -383.48238 -1.4174912e-08 -1.2848001e-08 -1.2448896e-08 -1.7227838e-08 -383.48238 0 1173705 -383.48238 -383.48238 7.9787368e-10 -3.0236742e-10 4.4350367e-09 -1.7390483e-09 -383.48238 0 Loop time of 0.618561 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.250400189 -383.482377139 -383.482377139 Force two-norm initial, final = 8.63678 6.47224e-12 Force max component initial, final = 7.05615 5.51432e-12 Final line search alpha, max atom move = 1 5.51432e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54248 | 0.54248 | 0.54248 | 0.0 | 87.70 Neigh | 0.017453 | 0.017453 | 0.017453 | 0.0 | 2.82 Comm | 0.013038 | 0.013038 | 0.013038 | 0.0 | 2.11 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.12 Other | | 0.04473 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173705 -382.94721 -382.94721 2717.0637 1949.2942 1464.5349 4737.3618 -382.94721 0 1173800 -383.10709 -383.10709 -78.92577 -116.36744 -68.477221 -51.932647 -383.10709 0 1173900 -383.11035 -383.11035 8.3896742 -0.87493907 20.305573 5.7383892 -383.11035 0 1174000 -383.11053 -383.11053 0.061780165 -0.24055281 0.0090583711 0.41683493 -383.11053 0 1174100 -383.11053 -383.11053 0.0001974085 -0.0028609899 0.0014181021 0.0020351133 -383.11053 0 1174163 -383.11053 -383.11053 -9.8980002e-07 1.2273917e-05 -6.4211923e-06 -8.8221252e-06 -383.11053 0 Loop time of 0.423835 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.947206654 -383.110531213 -383.110531213 Force two-norm initial, final = 6.71472 3.05827e-08 Force max component initial, final = 5.88543 1.53291e-08 Final line search alpha, max atom move = 1 1.53291e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37446 | 0.37446 | 0.37446 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008168 | 0.008168 | 0.008168 | 0.0 | 1.93 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.11 Other | | 0.04065 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15048 ave 15048 max 15048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15048 Ave neighs/atom = 129.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174163 -382.4831 -382.4831 2743.6457 3155.1461 938.50322 4137.2879 -382.4831 0 1174200 -382.62053 -382.62053 359.17731 -24.364948 207.4868 894.41009 -382.62053 0 1174300 -382.66018 -382.66018 -31.99384 74.951075 -97.125701 -73.806894 -382.66018 0 1174400 -382.66263 -382.66263 3.3867725 1.8294411 9.2333782 -0.90250187 -382.66263 0 1174500 -382.66264 -382.66264 1.5622954 0.66253663 5.5721948 -1.5478453 -382.66264 0 1174600 -382.66264 -382.66264 0.00090814294 -0.0012378397 -0.0036138603 0.0075761289 -382.66264 0 1174667 -382.66264 -382.66264 4.914844e-07 1.229481e-05 1.8903672e-06 -1.2710724e-05 -382.66264 0 Loop time of 0.467526 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.483096505 -382.662642926 -382.662642926 Force two-norm initial, final = 6.66618 4.74445e-08 Force max component initial, final = 5.16876 1.58794e-08 Final line search alpha, max atom move = 1 1.58794e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41783 | 0.41783 | 0.41783 | 0.0 | 89.37 Neigh | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 0.69 Comm | 0.0095904 | 0.0095904 | 0.0095904 | 0.0 | 2.05 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.03623 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15044 ave 15044 max 15044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15044 Ave neighs/atom = 129.69 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174667 -381.80611 -381.80611 2438.0471 3569.7006 474.81924 3269.6215 -381.80611 0 1174700 -381.97539 -381.97539 -739.69228 -915.73907 -128.05361 -1175.2842 -381.97539 0 1174800 -382.02258 -382.02258 -11.333433 -7.7641644 -25.717473 -0.51866005 -382.02258 0 1174900 -382.02392 -382.02392 -0.39644435 4.7376397 -9.9722321 4.0452593 -382.02392 0 1175000 -382.024 -382.024 -1.0770332 -0.78002602 -1.1687913 -1.2822823 -382.024 0 1175100 -382.024 -382.024 -0.00091207844 -0.00069194845 -0.0010286617 -0.0010156252 -382.024 0 1175200 -382.024 -382.024 -1.1927606e-08 -1.1533835e-07 2.2682529e-08 5.6873e-08 -382.024 0 1175239 -382.024 -382.024 4.1429288e-09 7.7450361e-09 3.9128746e-09 7.7087585e-10 -382.024 0 Loop time of 0.549446 on 1 procs for 572 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.806109841 -382.024002686 -382.024002686 Force two-norm initial, final = 6.24405 1.19659e-11 Force max component initial, final = 4.48645 9.78599e-12 Final line search alpha, max atom move = 1 9.78599e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48057 | 0.48057 | 0.48057 | 0.0 | 87.46 Neigh | 0.0083604 | 0.0083604 | 0.0083604 | 0.0 | 1.52 Comm | 0.01796 | 0.01796 | 0.01796 | 0.0 | 3.27 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.13 Other | | 0.04174 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175239 -381.01582 -381.01582 2588.9733 3759.6685 439.22892 3568.0225 -381.01582 0 1175300 -381.26179 -381.26179 50.024542 116.22613 -94.698727 128.54623 -381.26179 0 1175400 -381.27307 -381.27307 -4.233488 -19.038989 10.714838 -4.3763137 -381.27307 0 1175500 -381.27332 -381.27332 4.513376 1.3461349 0.98385492 11.210138 -381.27332 0 1175600 -381.27333 -381.27333 -0.50409228 -0.70941118 0.84206489 -1.6449306 -381.27333 0 1175700 -381.27333 -381.27333 0.00021989351 9.3400083e-05 0.00030794198 0.00025833846 -381.27333 0 1175800 -381.27333 -381.27333 -1.9310984e-07 -1.9549713e-07 -2.249142e-07 -1.5891819e-07 -381.27333 0 1175900 -381.27333 -381.27333 1.8781325e-09 1.4777566e-09 5.7508405e-09 -1.5941996e-09 -381.27333 0 1175916 -381.27333 -381.27333 -9.7139667e-10 -3.0855011e-09 -2.6370424e-09 2.8083535e-09 -381.27333 0 Loop time of 0.625003 on 1 procs for 677 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.015820495 -381.273325776 -381.273325776 Force two-norm initial, final = 6.84017 7.43832e-12 Force max component initial, final = 4.75195 3.91752e-12 Final line search alpha, max atom move = 1 3.91752e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56548 | 0.56548 | 0.56548 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 1.94 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.12 Other | | 0.04649 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175916 -380.23021 -380.23021 2585.9375 3102.0168 443.09606 4212.6998 -380.23021 0 1176000 -380.52087 -380.52087 -17.309446 206.61787 156.43077 -414.97698 -380.52087 0 1176100 -380.52694 -380.52694 -19.548124 -18.506444 -8.8231218 -31.314805 -380.52694 0 1176200 -380.52701 -380.52701 3.0838813 4.3821392 4.8386912 0.030813598 -380.52701 0 1176300 -380.52701 -380.52701 0.0092364825 0.0078285905 -0.019374795 0.039255652 -380.52701 0 1176386 -380.52701 -380.52701 -0.0010195118 -0.0011448438 -0.00063456742 -0.0012791243 -380.52701 0 Loop time of 0.425347 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.230208945 -380.527009968 -380.527009968 Force two-norm initial, final = 7.07596 2.86642e-06 Force max component initial, final = 5.3521 1.62649e-06 Final line search alpha, max atom move = 1 1.62649e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38405 | 0.38405 | 0.38405 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084949 | 0.0084949 | 0.0084949 | 0.0 | 2.00 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.12 Other | | 0.03222 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176386 -379.74196 -379.74196 2472.8845 2882.3064 368.2572 4168.0901 -379.74196 0 1176400 -379.96332 -379.96332 -447.10152 -750.92878 200.60135 -790.97712 -379.96332 0 1176500 -380.00943 -380.00943 -3.535941 2.6300427 24.665474 -37.903339 -380.00943 0 1176600 -380.01012 -380.01012 -19.909418 6.7837808 -43.363492 -23.148543 -380.01012 0 1176700 -380.01016 -380.01016 1.7485151 2.0830453 1.2122274 1.9502727 -380.01016 0 1176800 -380.01016 -380.01016 0.059933461 0.020575075 0.064181 0.095044308 -380.01016 0 1176900 -380.01016 -380.01016 7.3823092e-05 -0.00044627176 0.00031075214 0.0003569889 -380.01016 0 1176969 -380.01016 -380.01016 1.7900598e-05 1.2159862e-05 -4.7790124e-06 4.6320943e-05 -380.01016 0 Loop time of 0.537918 on 1 procs for 583 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.741963314 -380.010162266 -380.010162266 Force two-norm initial, final = 6.93856 6.26606e-08 Force max component initial, final = 5.32858 5.92808e-08 Final line search alpha, max atom move = 1 5.92808e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48584 | 0.48584 | 0.48584 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010953 | 0.010953 | 0.010953 | 0.0 | 2.04 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.13 Other | | 0.0403 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176969 -379.52032 -379.52032 1070.0259 664.14304 -19.966854 2565.9014 -379.52032 0 1177000 -379.67898 -379.67898 136.09823 131.49436 147.37704 129.4233 -379.67898 0 1177100 -379.70155 -379.70155 -55.400858 -34.947125 -79.519537 -51.735912 -379.70155 0 1177200 -379.70182 -379.70182 1.6163149 1.4761264 2.0730565 1.2997617 -379.70182 0 1177300 -379.70183 -379.70183 -0.2702146 -0.27850003 -0.38580619 -0.14633756 -379.70183 0 1177400 -379.70183 -379.70183 0.0014109603 0.0050208075 -0.0024660075 0.001678081 -379.70183 0 1177500 -379.70183 -379.70183 0.00029337495 -0.00080648618 0.00099894774 0.00068766327 -379.70183 0 1177600 -379.70183 -379.70183 6.2386211e-05 8.1416851e-05 -2.8928814e-05 0.0001346706 -379.70183 0 1177700 -379.70183 -379.70183 4.4863697e-06 -1.915405e-06 4.3073492e-06 1.1067165e-05 -379.70183 0 1177800 -379.70183 -379.70183 -8.6180601e-09 -7.2609867e-09 -4.238772e-09 -1.4354422e-08 -379.70183 0 1177840 -379.70183 -379.70183 1.6838533e-08 2.4508946e-09 2.8588766e-08 1.9475939e-08 -379.70183 0 Loop time of 0.797484 on 1 procs for 871 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.520323417 -379.701826111 -379.701826111 Force two-norm initial, final = 4.00111 4.48379e-11 Force max component initial, final = 3.29917 3.68436e-11 Final line search alpha, max atom move = 1 3.68436e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72059 | 0.72059 | 0.72059 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015574 | 0.015574 | 0.015574 | 0.0 | 1.95 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.12 Other | | 0.06019 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177840 -379.41828 -379.41828 286.11854 -153.87639 -464.48233 1476.7144 -379.41828 0 1177900 -379.60306 -379.60306 -591.95893 -480.21707 -926.26094 -369.39877 -379.60306 0 1178000 -379.60953 -379.60953 30.052373 -11.952682 36.049808 66.059993 -379.60953 0 1178100 -379.60984 -379.60984 -3.528198 -20.590716 5.9893331 4.0167884 -379.60984 0 1178200 -379.60986 -379.60986 -0.072319969 -0.21354569 0.0046156367 -0.0080298488 -379.60986 0 1178300 -379.60986 -379.60986 0.00020524398 -0.0028226715 -0.0014301421 0.0048685455 -379.60986 0 1178400 -379.60986 -379.60986 1.6648837e-05 1.8977525e-05 1.5507964e-05 1.546102e-05 -379.60986 0 1178500 -379.60986 -379.60986 -9.403691e-09 1.8577766e-08 3.351743e-08 -8.0306269e-08 -379.60986 0 1178600 -379.60986 -379.60986 -6.2757087e-10 -1.1952251e-09 -1.0682786e-09 3.8079108e-10 -379.60986 0 1178645 -379.60986 -379.60986 6.7360676e-10 -1.6001647e-09 3.8612675e-09 -2.4028252e-10 -379.60986 0 Loop time of 0.728498 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.418278238 -379.609863744 -379.609863744 Force two-norm initial, final = 2.82611 5.7291e-12 Force max component initial, final = 1.90415 4.98827e-12 Final line search alpha, max atom move = 1 4.98827e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6588 | 0.6588 | 0.6588 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 1.94 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.12 Other | | 0.05458 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178645 -379.7076 -379.7076 73.421735 -39.96123 398.90592 -138.67948 -379.7076 0 1178700 -379.72219 -379.72219 -0.87869583 1.8131484 -1.1087266 -3.3405093 -379.72219 0 1178800 -379.72224 -379.72224 -0.20651957 -0.71139822 0.78517432 -0.69333482 -379.72224 0 1178900 -379.72224 -379.72224 -0.0088845734 -0.027808174 0.022050263 -0.020895809 -379.72224 0 1179000 -379.72224 -379.72224 0.0099082906 0.010479414 0.0096844755 0.0095609819 -379.72224 0 1179100 -379.72224 -379.72224 7.2573156e-06 2.4472391e-06 -1.772815e-05 3.7052857e-05 -379.72224 0 1179200 -379.72224 -379.72224 6.2766495e-09 1.0996995e-08 3.2993402e-09 4.533613e-09 -379.72224 0 1179238 -379.72224 -379.72224 -7.6900203e-09 -1.4409213e-08 -6.2708693e-09 -2.3899787e-09 -379.72224 0 Loop time of 0.541304 on 1 procs for 593 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.707603381 -379.722244824 -379.722244824 Force two-norm initial, final = 0.75756 2.08445e-11 Force max component initial, final = 0.515342 1.86261e-11 Final line search alpha, max atom move = 1 1.86261e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48809 | 0.48809 | 0.48809 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010936 | 0.010936 | 0.010936 | 0.0 | 2.02 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.13 Other | | 0.04148 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179238 -379.67206 -379.67206 -459.52542 -860.81371 -718.93973 201.17718 -379.67206 0 1179300 -379.83094 -379.83094 -23.747955 -32.356454 -36.722561 -2.1648488 -379.83094 0 1179400 -379.83667 -379.83667 7.8349728 28.022715 13.251106 -17.768902 -379.83667 0 1179500 -379.83673 -379.83673 -0.41106218 0.84979033 -3.1905206 1.1075437 -379.83673 0 1179600 -379.83673 -379.83673 -0.0055329096 -0.0043327895 -0.021113952 0.0088480124 -379.83673 0 1179696 -379.83673 -379.83673 -1.4644204e-05 -3.7176861e-05 1.4360221e-05 -2.1115972e-05 -379.83673 0 Loop time of 0.406493 on 1 procs for 458 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.672059559 -379.836730003 -379.836730003 Force two-norm initial, final = 2.23823 4.28271e-07 Force max component initial, final = 1.11226 1.06713e-07 Final line search alpha, max atom move = 1 1.06713e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36685 | 0.36685 | 0.36685 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081069 | 0.0081069 | 0.0081069 | 0.0 | 1.99 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.12 Other | | 0.03098 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179696 -379.94034 -379.94034 -1343.1866 -1854.2586 -1325.1431 -850.15827 -379.94034 0 1179700 -380.04623 -380.04623 -1638.6849 318.04722 -3640.524 -1593.5779 -380.04623 0 1179800 -380.09843 -380.09843 36.05133 97.067079 21.450786 -10.363874 -380.09843 0 1179900 -380.09933 -380.09933 9.0191255 7.4183568 13.328756 6.3102639 -380.09933 0 1180000 -380.09933 -380.09933 1.1676195 1.4575477 1.0832363 0.96207442 -380.09933 0 1180100 -380.09933 -380.09933 0.074138439 -0.030036389 0.14716044 0.10529127 -380.09933 0 1180200 -380.09933 -380.09933 7.5568545e-05 0.001518793 -0.00031015451 -0.00098193285 -380.09933 0 1180228 -380.09933 -380.09933 -3.3877568e-06 -2.02602e-05 8.9560207e-05 -7.9463277e-05 -380.09933 0 Loop time of 0.478952 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.94033735 -380.09933365 -380.09933365 Force two-norm initial, final = 3.45433 1.58292e-07 Force max component initial, final = 2.3971 1.15376e-07 Final line search alpha, max atom move = 1 1.15376e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43235 | 0.43235 | 0.43235 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097172 | 0.0097172 | 0.0097172 | 0.0 | 2.03 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.0362 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180228 -380.32263 -380.32263 -1548.066 -1770.7114 -1594.2429 -1279.2438 -380.32263 0 1180300 -380.49123 -380.49123 18.021615 13.438632 26.616322 14.009892 -380.49123 0 1180400 -380.49912 -380.49912 10.043641 14.568984 9.2050789 6.3568596 -380.49912 0 1180500 -380.49913 -380.49913 -0.3318027 -0.80710752 -0.016573284 -0.1717273 -380.49913 0 1180600 -380.49913 -380.49913 -0.016334396 -0.023324138 -0.02339846 -0.0022805902 -380.49913 0 1180700 -380.49913 -380.49913 2.2739964e-06 4.1340503e-05 -1.6463648e-05 -1.8054866e-05 -380.49913 0 1180776 -380.49913 -380.49913 2.0269633e-07 1.0362559e-07 2.7801853e-07 2.2644488e-07 -380.49913 0 Loop time of 0.498477 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.322630098 -380.499129868 -380.499129868 Force two-norm initial, final = 3.69782 7.79558e-10 Force max component initial, final = 2.28159 3.56646e-10 Final line search alpha, max atom move = 1 3.56646e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44629 | 0.44629 | 0.44629 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098634 | 0.0098634 | 0.0098634 | 0.0 | 1.98 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.13 Other | | 0.0416 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180776 -380.77477 -380.77477 -1825.8497 -2175.0166 -1869.3253 -1433.2073 -380.77477 0 1180800 -380.92406 -380.92406 -63.618247 -2.6745215 -167.12398 -21.056236 -380.92406 0 1180900 -380.98589 -380.98589 -15.775115 1.6769469 -5.6802407 -43.32205 -380.98589 0 1181000 -380.98832 -380.98832 -1.5554466 53.888412 -14.507663 -44.047089 -380.98832 0 1181100 -380.98852 -380.98852 -0.77299202 -0.78136729 -0.52807834 -1.0095304 -380.98852 0 1181200 -380.98852 -380.98852 -0.12587663 0.13209046 -0.70940291 0.19968256 -380.98852 0 1181300 -380.98852 -380.98852 0.27588016 0.34671706 0.14169923 0.33922418 -380.98852 0 1181400 -380.98852 -380.98852 -0.015313949 -0.076667523 -0.025081975 0.05580765 -380.98852 0 1181500 -380.98852 -380.98852 0.0013283412 0.0020404996 0.0008817715 0.0010627526 -380.98852 0 1181600 -380.98852 -380.98852 -2.5167396e-07 -2.9498642e-07 -8.8711864e-08 -3.7132358e-07 -380.98852 0 1181639 -380.98852 -380.98852 7.6961338e-09 3.7516858e-08 1.2861096e-08 -2.7289553e-08 -380.98852 0 Loop time of 0.788272 on 1 procs for 863 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.774767186 -380.988524296 -380.988524296 Force two-norm initial, final = 4.24711 6.39284e-11 Force max component initial, final = 2.78997 4.77342e-11 Final line search alpha, max atom move = 1 4.77342e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70632 | 0.70632 | 0.70632 | 0.0 | 89.60 Neigh | 0.0070903 | 0.0070903 | 0.0070903 | 0.0 | 0.90 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 2.03 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.12 Other | | 0.05777 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2139 ave 2139 max 2139 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 17 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181639 -381.33649 -381.33649 -2463.0902 -3341.4238 -2197.1642 -1850.6827 -381.33649 0 1181700 -382.23824 -382.23824 9081.8866 7772.4431 9450.4232 10022.794 -382.23824 0 1181800 -384.49015 -384.49015 141.32057 623.33511 -138.14625 -61.227152 -384.49015 0 1181900 -384.51271 -384.51271 -1.8370484 -5.9645206 1.8662147 -1.4128393 -384.51271 0 1182000 -384.51271 -384.51271 0.038573495 -0.10141414 0.023365576 0.19376905 -384.51271 0 1182100 -384.51271 -384.51271 -9.9133758e-06 -9.6023293e-06 -7.9177836e-06 -1.2220014e-05 -384.51271 0 1182166 -384.51271 -384.51271 -1.2497744e-08 -1.3947964e-08 -1.6141693e-08 -7.4035764e-09 -384.51271 0 Loop time of 0.503994 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.336486742 -384.512712575 -384.512712575 Force two-norm initial, final = 5.67773 3.09178e-11 Force max component initial, final = 4.25485 1.99242e-11 Final line search alpha, max atom move = 1 1.99242e-11 Iterations, force evaluations = 527 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43622 | 0.43622 | 0.43622 | 0.0 | 86.55 Neigh | 0.020189 | 0.020189 | 0.020189 | 0.0 | 4.01 Comm | 0.010547 | 0.010547 | 0.010547 | 0.0 | 2.09 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.11 Other | | 0.03639 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182166 -384.65651 -384.65651 -1417.8837 -1851.692 -1498.7372 -903.22192 -384.65651 0 1182200 -384.72993 -384.72993 -165.59113 -499.16391 -77.782675 80.173188 -384.72993 0 1182300 -384.73632 -384.73632 2.6621364 2.5220815 2.7355416 2.728786 -384.73632 0 1182400 -384.73633 -384.73633 -0.0012909803 -0.0011874476 -0.0054741327 0.0027886395 -384.73633 0 1182500 -384.73633 -384.73633 5.2998208e-05 7.2133266e-05 4.5636812e-05 4.1224545e-05 -384.73633 0 1182600 -384.73633 -384.73633 -3.3245766e-09 -4.7982476e-10 -1.0397363e-08 9.0345848e-10 -384.73633 0 1182641 -384.73633 -384.73633 4.3128382e-09 2.077676e-09 6.871679e-09 3.9891595e-09 -384.73633 0 Loop time of 0.445439 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.656509986 -384.736325773 -384.736325773 Force two-norm initial, final = 3.24777 1.03207e-11 Force max component initial, final = 2.29252 8.49799e-12 Final line search alpha, max atom move = 1 8.49799e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40364 | 0.40364 | 0.40364 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084455 | 0.0084455 | 0.0084455 | 0.0 | 1.90 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.13 Other | | 0.03269 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182641 -384.77478 -384.77478 -841.95042 -1128.6053 -695.73037 -701.51561 -384.77478 0 1182700 -384.82792 -384.82792 -42.538035 -136.32228 -127.28896 135.99714 -384.82792 0 1182800 -384.82981 -384.82981 3.1447598 4.9588846 -3.1576565 7.6330512 -384.82981 0 1182900 -384.82981 -384.82981 -0.0047635505 0.066738238 -0.068978363 -0.012050526 -384.82981 0 1183000 -384.82981 -384.82981 5.095567e-05 -0.0011660237 0.00069582801 0.00062306271 -384.82981 0 1183100 -384.82981 -384.82981 3.2375962e-09 3.758301e-09 -4.6620842e-09 1.0616572e-08 -384.82981 0 1183116 -384.82981 -384.82981 -6.8282943e-10 -5.3224949e-10 -1.6719972e-09 1.557584e-10 -384.82981 0 Loop time of 0.424782 on 1 procs for 475 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.774781876 -384.829810165 -384.829810165 Force two-norm initial, final = 1.95596 3.77851e-12 Force max component initial, final = 1.3948 2.06475e-12 Final line search alpha, max atom move = 1 2.06475e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3843 | 0.3843 | 0.3843 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084064 | 0.0084064 | 0.0084064 | 0.0 | 1.98 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.03145 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183116 -384.86029 -384.86029 -998.37327 -1174.8735 -453.87355 -1366.3728 -384.86029 0 1183200 -384.92137 -384.92137 46.400217 80.412552 94.992301 -36.204203 -384.92137 0 1183300 -384.92273 -384.92273 23.590849 28.961026 21.325853 20.485669 -384.92273 0 1183400 -384.92275 -384.92275 -0.42597458 -1.8933571 -0.7491069 1.3645403 -384.92275 0 1183500 -384.92275 -384.92275 -1.9869439e-05 1.5456332e-05 -0.00061153736 0.00053647271 -384.92275 0 1183600 -384.92275 -384.92275 2.0317397e-09 3.330003e-09 1.4718695e-09 1.2933467e-09 -384.92275 0 1183621 -384.92275 -384.92275 -3.3411906e-10 1.2040712e-10 -3.3863911e-09 2.2636268e-09 -384.92275 0 Loop time of 0.467613 on 1 procs for 505 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.86029266 -384.922749264 -384.922749264 Force two-norm initial, final = 2.37814 5.44167e-12 Force max component initial, final = 1.68685 4.17571e-12 Final line search alpha, max atom move = 1 4.17571e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4228 | 0.4228 | 0.4228 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009263 | 0.009263 | 0.009263 | 0.0 | 1.98 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.12 Other | | 0.0349 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183621 -385.01664 -385.01664 92.817586 252.20096 215.57438 -189.32259 -385.01664 0 1183700 -385.06412 -385.06412 5.4847259 4.7343995 48.673365 -36.953587 -385.06412 0 1183800 -385.0654 -385.0654 9.5981261 2.7230912 15.157445 10.913842 -385.0654 0 1183900 -385.06545 -385.06545 -1.4682001 -3.1943905 -2.1438578 0.93364808 -385.06545 0 1184000 -385.06545 -385.06545 -0.0015686031 0.0039151286 -0.0075453135 -0.0010756244 -385.06545 0 1184100 -385.06545 -385.06545 -5.4070404e-08 -7.6089226e-08 -2.9878186e-09 -8.3134168e-08 -385.06545 0 1184158 -385.06545 -385.06545 8.9365707e-09 9.3223541e-09 1.0479603e-08 7.007755e-09 -385.06545 0 Loop time of 0.485156 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.016640151 -385.065454231 -385.065454231 Force two-norm initial, final = 0.765199 1.96701e-11 Force max component initial, final = 0.310969 1.29311e-11 Final line search alpha, max atom move = 1 1.29311e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43798 | 0.43798 | 0.43798 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097663 | 0.0097663 | 0.0097663 | 0.0 | 2.01 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.12 Other | | 0.03673 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184158 -385.1996 -385.1996 -412.36444 -139.06385 72.753557 -1170.783 -385.1996 0 1184200 -385.24086 -385.24086 87.98268 45.720277 104.06368 114.16408 -385.24086 0 1184300 -385.24294 -385.24294 22.708196 6.4305714 25.130623 36.563394 -385.24294 0 1184400 -385.24296 -385.24296 -0.11034321 -0.11384668 -0.1280623 -0.089120645 -385.24296 0 1184500 -385.24296 -385.24296 -1.1845016e-06 1.2118089e-07 -4.4300472e-07 -3.231681e-06 -385.24296 0 1184554 -385.24296 -385.24296 -2.5133284e-08 -2.734191e-08 -2.202796e-08 -2.6029982e-08 -385.24296 0 Loop time of 0.359346 on 1 procs for 396 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.199598806 -385.242960456 -385.242960456 Force two-norm initial, final = 1.57384 6.34424e-11 Force max component initial, final = 1.44448 3.37072e-11 Final line search alpha, max atom move = 1 3.37072e-11 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32539 | 0.32539 | 0.32539 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068007 | 0.0068007 | 0.0068007 | 0.0 | 1.89 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.12 Other | | 0.02665 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 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: 15068 ave 15068 max 15068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15068 Ave neighs/atom = 129.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184554 -385.35879 -385.35879 -307.23424 650.7786 -68.94659 -1503.5347 -385.35879 0 1184600 -385.39936 -385.39936 -102.62255 -171.54496 -89.301968 -47.020715 -385.39936 0 1184700 -385.4002 -385.4002 3.5824504 -1.451275 3.3788655 8.8197607 -385.4002 0 1184800 -385.40021 -385.40021 -0.027786292 0.15711863 -0.47067221 0.2301947 -385.40021 0 1184900 -385.40021 -385.40021 -0.0049215289 0.00024448091 -0.0067206255 -0.0082884422 -385.40021 0 1185000 -385.40021 -385.40021 -3.2266114e-09 -5.3695983e-09 -3.8626849e-08 3.4316613e-08 -385.40021 0 1185080 -385.40021 -385.40021 -1.5509107e-09 -1.9518947e-09 -8.0806922e-10 -1.8927683e-09 -385.40021 0 Loop time of 0.490231 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.358788054 -385.400207734 -385.400207734 Force two-norm initial, final = 2.08313 4.34273e-12 Force max component initial, final = 1.85353 2.4009e-12 Final line search alpha, max atom move = 1 2.4009e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44391 | 0.44391 | 0.44391 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096061 | 0.0096061 | 0.0096061 | 0.0 | 1.96 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.13 Other | | 0.03593 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185080 -385.24887 -385.24887 978.85888 3845.3466 -93.214322 -815.5556 -385.24887 0 1185100 -385.27491 -385.27491 -82.321977 -54.347189 -111.7595 -80.859243 -385.27491 0 1185200 -385.27663 -385.27663 -10.726887 1.2689966 -15.867306 -17.582351 -385.27663 0 1185300 -385.27664 -385.27664 -0.050255383 0.59102974 -0.56062392 -0.18117197 -385.27664 0 1185400 -385.27664 -385.27664 -0.028803071 -0.09588219 0.06059703 -0.051124052 -385.27664 0 1185500 -385.27664 -385.27664 0.00044441421 0.00059787591 0.00094759826 -0.00021223154 -385.27664 0 1185600 -385.27664 -385.27664 3.443628e-07 -1.2937152e-06 7.5109765e-07 1.575706e-06 -385.27664 0 1185675 -385.27664 -385.27664 8.8650345e-09 1.4553188e-08 5.5573735e-09 6.4845415e-09 -385.27664 0 Loop time of 0.550593 on 1 procs for 595 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.248867354 -385.276638772 -385.276638772 Force two-norm initial, final = 4.85519 3.16152e-11 Force max component initial, final = 4.7348 1.78508e-11 Final line search alpha, max atom move = 1 1.78508e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49644 | 0.49644 | 0.49644 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 2.01 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.04231 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185675 -384.38066 -384.38066 1506.1289 6518.2604 -682.43918 -1317.4346 -384.38066 0 1185700 -384.4835 -384.4835 -211.86057 -197.65974 -83.005173 -354.91679 -384.4835 0 1185800 -384.93453 -384.93453 -539.51114 -1017.1661 1225.4098 -1826.7771 -384.93453 0 1185900 -385.01599 -385.01599 -35.959019 41.847802 -211.46854 61.743682 -385.01599 0 1186000 -385.01751 -385.01751 0.71464321 2.6580002 0.04387073 -0.55794132 -385.01751 0 1186100 -385.01751 -385.01751 -0.38362444 -0.16629607 -0.76643748 -0.21813976 -385.01751 0 1186200 -385.01751 -385.01751 -0.0085989382 -0.01536529 0.0066885978 -0.017120122 -385.01751 0 1186225 -385.01751 -385.01751 0.0032434783 0.00025026855 0.0010141893 0.008465977 -385.01751 0 Loop time of 0.548576 on 1 procs for 550 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.380655566 -385.017512885 -385.017512885 Force two-norm initial, final = 8.24526 1.09025e-05 Force max component initial, final = 8.02725 1.05101e-05 Final line search alpha, max atom move = 1 1.05101e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47775 | 0.47775 | 0.47775 | 0.0 | 87.09 Neigh | 0.020561 | 0.020561 | 0.020561 | 0.0 | 3.75 Comm | 0.011154 | 0.011154 | 0.011154 | 0.0 | 2.03 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.12 Other | | 0.03833 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15500 ave 15500 max 15500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15500 Ave neighs/atom = 133.621 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186225 -382.92367 -382.92367 3646.9917 11259.374 -972.80497 654.40588 -382.92367 0 1186300 -383.74582 -383.74582 113.12923 456.23966 -75.173196 -41.678766 -383.74582 0 1186400 -383.7537 -383.7537 -20.172092 60.558843 -40.571152 -80.503966 -383.7537 0 1186500 -383.75378 -383.75378 -2.1027638 -1.5941247 -3.424517 -1.2896496 -383.75378 0 1186600 -383.75378 -383.75378 0.34990282 -0.07711763 -0.57376056 1.7005867 -383.75378 0 1186700 -383.75378 -383.75378 -0.27943927 -0.063045211 -0.30359768 -0.47167493 -383.75378 0 1186800 -383.75378 -383.75378 -6.8671319e-05 -0.083959185 0.034028098 0.049725073 -383.75378 0 1186900 -383.75378 -383.75378 0.041304506 0.16058933 -0.0011984767 -0.035477332 -383.75378 0 1186977 -383.75378 -383.75378 0.00078490863 0.0015902539 -0.0021215943 0.0028860663 -383.75378 0 Loop time of 0.714564 on 1 procs for 752 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.923670972 -383.75377934 -383.75377934 Force two-norm initial, final = 13.9259 5.13012e-06 Force max component initial, final = 13.7144 3.50877e-06 Final line search alpha, max atom move = 1 3.50877e-06 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63362 | 0.63362 | 0.63362 | 0.0 | 88.67 Neigh | 0.012973 | 0.012973 | 0.012973 | 0.0 | 1.82 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 2.02 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.12 Other | | 0.05254 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15276 Ave neighs/atom = 131.69 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186977 -381.61191 -381.61191 4267.7392 8534.9745 -1088.4649 5356.708 -381.61191 0 1187000 -382.45455 -382.45455 -42.7007 282.59781 -780.6876 369.98769 -382.45455 0 1187100 -382.568 -382.568 -28.558598 23.661389 -98.220176 -11.117008 -382.568 0 1187200 -382.56819 -382.56819 -4.1036707 -12.559394 -3.6767676 3.9251495 -382.56819 0 1187300 -382.5682 -382.5682 0.10527324 0.5673042 -0.66010166 0.40861719 -382.5682 0 1187400 -382.5682 -382.5682 -1.8058646e-05 -0.00014691285 0.00024199101 -0.0001492541 -382.5682 0 1187402 -382.5682 -382.5682 0.0014307275 0.002463749 0.0012449188 0.0005835147 -382.5682 0 Loop time of 0.417643 on 1 procs for 425 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.611909654 -382.568197261 -382.568197261 Force two-norm initial, final = 12.9873 3.51061e-06 Force max component initial, final = 10.4717 3.06294e-06 Final line search alpha, max atom move = 1 3.06294e-06 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3621 | 0.3621 | 0.3621 | 0.0 | 86.70 Neigh | 0.017196 | 0.017196 | 0.017196 | 0.0 | 4.12 Comm | 0.0086074 | 0.0086074 | 0.0086074 | 0.0 | 2.06 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.12 Other | | 0.02915 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187402 -381.00982 -381.00982 3382.613 4165.7353 -787.76636 6769.87 -381.00982 0 1187500 -381.81061 -381.81061 -51.092434 -62.544634 50.704839 -141.43751 -381.81061 0 1187600 -381.81577 -381.81577 3.5410454 19.163364 3.4668257 -12.007053 -381.81577 0 1187700 -381.81606 -381.81606 -6.0955244 4.0805166 -10.248367 -12.118723 -381.81606 0 1187800 -381.81607 -381.81607 0.21378008 0.34102421 0.41814693 -0.11783089 -381.81607 0 1187900 -381.81607 -381.81607 1.6593038e-05 0.0001848193 -9.6630585e-05 -3.8409598e-05 -381.81607 0 1187934 -381.81607 -381.81607 -4.2510002e-05 -4.7541529e-05 -5.4553343e-05 -2.5435133e-05 -381.81607 0 Loop time of 0.505974 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.009822577 -381.816065548 -381.816065548 Force two-norm initial, final = 10.5315 1.03876e-07 Force max component initial, final = 8.38283 6.84769e-08 Final line search alpha, max atom move = 1 6.84769e-08 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45459 | 0.45459 | 0.45459 | 0.0 | 89.84 Neigh | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.24 Comm | 0.012765 | 0.012765 | 0.012765 | 0.0 | 2.52 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.11 Other | | 0.0367 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15040 ave 15040 max 15040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15040 Ave neighs/atom = 129.655 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187934 -381.20128 -381.20128 2415.3993 2679.5253 -337.84929 4904.5218 -381.20128 0 1188000 -381.47328 -381.47328 18.476421 2.6564666 -6.3779724 59.15077 -381.47328 0 1188100 -381.52587 -381.52587 1.2962754 -77.112864 6.4345156 74.567174 -381.52587 0 1188200 -381.52988 -381.52988 12.011326 24.085884 4.1557782 7.7923156 -381.52988 0 1188300 -381.52999 -381.52999 -0.53648521 -0.54546304 1.0335257 -2.0975183 -381.52999 0 1188400 -381.52999 -381.52999 0.31451786 0.49889112 0.29578312 0.14887933 -381.52999 0 1188500 -381.52999 -381.52999 0.1197876 0.38924419 -0.27007479 0.24019341 -381.52999 0 1188600 -381.52999 -381.52999 0.034589657 -0.046600775 0.0069925077 0.14337724 -381.52999 0 1188700 -381.52999 -381.52999 0.015418104 0.0063664057 -0.0007704845 0.040658391 -381.52999 0 1188739 -381.52999 -381.52999 -0.022449959 -0.022958649 -0.024714756 -0.019676472 -381.52999 0 Loop time of 0.762487 on 1 procs for 805 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.201281576 -381.529989338 -381.529989338 Force two-norm initial, final = 7.36842 5.64336e-05 Force max component initial, final = 6.16491 3.1382e-05 Final line search alpha, max atom move = 1 3.1382e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66067 | 0.66067 | 0.66067 | 0.0 | 86.65 Neigh | 0.02977 | 0.02977 | 0.02977 | 0.0 | 3.90 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 2.10 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.11 Other | | 0.05501 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188739 -381.25854 -381.25854 1015.8211 384.70364 -161.22801 2823.9876 -381.25854 0 1188800 -381.35885 -381.35885 -81.404029 -45.73072 -46.116452 -152.36492 -381.35885 0 1188900 -381.36126 -381.36126 -4.3573184 5.9754045 -1.4752217 -17.572138 -381.36126 0 1189000 -381.36127 -381.36127 -0.027489095 0.15733154 -0.091160779 -0.14863804 -381.36127 0 1189100 -381.36127 -381.36127 -0.00013797615 -0.00099743929 -0.014866204 0.015449715 -381.36127 0 1189200 -381.36127 -381.36127 -4.7308617e-08 -2.9544143e-07 3.1502899e-07 -1.6151341e-07 -381.36127 0 1189226 -381.36127 -381.36127 -5.8230825e-08 -5.1839776e-08 -7.6408645e-09 -1.1521184e-07 -381.36127 0 Loop time of 0.45378 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.258536968 -381.361267181 -381.361267181 Force two-norm initial, final = 3.87263 1.66716e-10 Force max component initial, final = 3.58626 1.46322e-10 Final line search alpha, max atom move = 1 1.46322e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41034 | 0.41034 | 0.41034 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089395 | 0.0089395 | 0.0089395 | 0.0 | 1.97 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.12 Other | | 0.03385 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189226 -381.14423 -381.14423 1177.4271 594.94579 117.59934 2819.7363 -381.14423 0 1189300 -381.22301 -381.22301 77.037419 203.57286 60.3264 -32.787 -381.22301 0 1189400 -381.22433 -381.22433 3.2978104 0.50100983 2.8098045 6.5826167 -381.22433 0 1189500 -381.22434 -381.22434 -0.025217466 -0.015657776 0.0055872242 -0.065581846 -381.22434 0 1189600 -381.22434 -381.22434 -0.080440068 -0.088458007 -0.079413899 -0.073448298 -381.22434 0 1189700 -381.22434 -381.22434 1.4644133e-08 1.9554694e-08 3.2360141e-07 -2.992237e-07 -381.22434 0 1189759 -381.22434 -381.22434 -1.0965364e-09 -8.2406717e-08 1.09146e-07 -3.0028888e-08 -381.22434 0 Loop time of 0.480791 on 1 procs for 533 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.144227043 -381.224336114 -381.224336114 Force two-norm initial, final = 3.85142 1.81461e-10 Force max component initial, final = 3.59274 1.3953e-10 Final line search alpha, max atom move = 1 1.3953e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43325 | 0.43325 | 0.43325 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096612 | 0.0096612 | 0.0096612 | 0.0 | 2.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.12 Other | | 0.03719 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189759 -381.08645 -381.08645 764.66505 238.86209 148.29587 1906.8372 -381.08645 0 1189800 -381.12122 -381.12122 -56.517839 -102.01252 -12.186976 -55.354027 -381.12122 0 1189900 -381.1215 -381.1215 3.5531447 0.81971956 -0.28973026 10.129445 -381.1215 0 1190000 -381.12152 -381.12152 -1.7026127 -3.5454785 -0.71342808 -0.84893161 -381.12152 0 1190100 -381.12152 -381.12152 -0.29654601 -0.72803101 -0.16077612 -0.00083089682 -381.12152 0 1190200 -381.12152 -381.12152 -0.0067643674 -0.0058255803 -0.0075016271 -0.0069658946 -381.12152 0 1190300 -381.12152 -381.12152 8.0460604e-06 -2.3249041e-05 9.1571787e-07 4.6471504e-05 -381.12152 0 1190399 -381.12152 -381.12152 -7.2394536e-07 -7.9464038e-07 -6.6309636e-07 -7.1409933e-07 -381.12152 0 Loop time of 0.598952 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.086451287 -381.121515411 -381.121515411 Force two-norm initial, final = 2.59867 1.62135e-09 Force max component initial, final = 2.43784 1.01783e-09 Final line search alpha, max atom move = 1 1.01783e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54141 | 0.54141 | 0.54141 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011888 | 0.011888 | 0.011888 | 0.0 | 1.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.12 Other | | 0.04482 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190399 -381.02274 -381.02274 571.19836 280.50177 146.50052 1286.5928 -381.02274 0 1190400 -381.02351 -381.02351 -356.66948 -567.63873 -472.60394 -29.765775 -381.02351 0 1190500 -381.03903 -381.03903 13.916897 12.434618 -12.548077 41.864149 -381.03903 0 1190600 -381.03904 -381.03904 -0.32615276 0.45102591 -0.563576 -0.8659082 -381.03904 0 1190700 -381.03904 -381.03904 -0.018376957 -0.017860888 -0.030769612 -0.0065003714 -381.03904 0 1190800 -381.03904 -381.03904 2.4958186e-05 2.2391768e-05 -1.0880152e-06 5.3570807e-05 -381.03904 0 1190900 -381.03904 -381.03904 8.1251094e-07 8.7740418e-07 6.6329343e-07 8.9683523e-07 -381.03904 0 1191000 -381.03904 -381.03904 -1.6133385e-08 -2.6727751e-08 -1.3073643e-08 -8.5987613e-09 -381.03904 0 1191037 -381.03904 -381.03904 -3.1088385e-09 4.0497085e-09 7.3228695e-10 -1.4108511e-08 -381.03904 0 Loop time of 0.575387 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.02273736 -381.03903786 -381.03903786 Force two-norm initial, final = 1.78871 1.90667e-11 Force max component initial, final = 1.64821 1.80797e-11 Final line search alpha, max atom move = 1 1.80797e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51932 | 0.51932 | 0.51932 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011728 | 0.011728 | 0.011728 | 0.0 | 2.04 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.11 Other | | 0.04352 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191037 -380.96512 -380.96512 466.70591 410.44695 134.11558 855.55519 -380.96512 0 1191100 -380.97204 -380.97204 13.336004 -19.692784 13.051802 46.648993 -380.97204 0 1191200 -380.9721 -380.9721 -2.8063509 -3.2500481 -4.7796845 -0.3893203 -380.9721 0 1191300 -380.97211 -380.97211 -0.10032672 -0.0265283 0.0066641569 -0.28111602 -380.97211 0 1191400 -380.97211 -380.97211 -0.0056592623 0.018929297 0.18687404 -0.22278113 -380.97211 0 1191500 -380.97211 -380.97211 -1.4114183e-05 4.3973047e-05 -0.00012789888 4.1583279e-05 -380.97211 0 1191600 -380.97211 -380.97211 2.8387626e-05 3.0712425e-05 2.5318097e-05 2.9132355e-05 -380.97211 0 1191700 -380.97211 -380.97211 3.6251077e-08 4.4335305e-08 -2.7622447e-08 9.2040372e-08 -380.97211 0 1191776 -380.97211 -380.97211 -1.0189349e-08 -1.2228345e-08 -8.0048245e-09 -1.0334878e-08 -380.97211 0 Loop time of 0.666896 on 1 procs for 739 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.965119758 -380.972105253 -380.972105253 Force two-norm initial, final = 1.27165 2.87373e-11 Force max component initial, final = 1.09757 1.56993e-11 Final line search alpha, max atom move = 1 1.56993e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60276 | 0.60276 | 0.60276 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 2.00 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.12 Other | | 0.04985 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191776 -380.9045 -380.9045 310.2571 283.1728 247.18069 400.41781 -380.9045 0 1191800 -380.90574 -380.90574 -11.63986 -35.212413 -18.694336 18.987168 -380.90574 0 1191900 -380.9062 -380.9062 0.68620789 6.4105451 -0.52476955 -3.8271519 -380.9062 0 1192000 -380.9062 -380.9062 1.5600427 1.0315462 0.18242373 3.4661583 -380.9062 0 1192100 -380.9062 -380.9062 -0.0088249763 -0.036961548 0.064523605 -0.054036986 -380.9062 0 1192200 -380.9062 -380.9062 9.1889597e-06 -0.00043935216 0.00026996123 0.00019695781 -380.9062 0 1192300 -380.9062 -380.9062 -3.6029346e-08 -4.9108518e-08 -2.7461813e-08 -3.1517707e-08 -380.9062 0 1192400 -380.9062 -380.9062 3.4118602e-10 1.1468179e-09 4.0021235e-10 -5.2347216e-10 -380.9062 0 1192405 -380.9062 -380.9062 -2.2579327e-09 -2.8155096e-09 -1.6215412e-09 -2.3367472e-09 -380.9062 0 Loop time of 0.570559 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.904503642 -380.90619989 -380.90619989 Force two-norm initial, final = 0.7105 5.62017e-12 Force max component initial, final = 0.514221 3.61782e-12 Final line search alpha, max atom move = 1 3.61782e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51009 | 0.51009 | 0.51009 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 2.88 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.13 Other | | 0.04314 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192405 -380.86106 -380.86106 428.81925 723.64168 276.40687 286.4092 -380.86106 0 1192500 -380.8645 -380.8645 -39.894588 -40.788419 -2.8732984 -76.022046 -380.8645 0 1192600 -380.86454 -380.86454 0.063956809 0.18733728 0.077016566 -0.072483416 -380.86454 0 1192700 -380.86454 -380.86454 -5.3163948e-06 5.9230842e-05 -2.2619435e-05 -5.2560591e-05 -380.86454 0 1192800 -380.86454 -380.86454 -2.3183839e-09 8.2041211e-08 -4.4175533e-08 -4.482083e-08 -380.86454 0 1192857 -380.86454 -380.86454 1.0607521e-08 2.2105276e-08 6.4044796e-09 3.3128064e-09 -380.86454 0 Loop time of 0.406038 on 1 procs for 452 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.861055326 -380.864540434 -380.864540434 Force two-norm initial, final = 1.07193 2.99663e-11 Force max component initial, final = 0.929911 2.84165e-11 Final line search alpha, max atom move = 1 2.84165e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36648 | 0.36648 | 0.36648 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081787 | 0.0081787 | 0.0081787 | 0.0 | 2.01 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.12 Other | | 0.03079 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192857 -380.85103 -380.85103 0.51656832 259.00382 167.32995 -424.78407 -380.85103 0 1192900 -380.85915 -380.85915 -13.366023 -39.485238 -8.3325661 7.7197346 -380.85915 0 1193000 -380.85967 -380.85967 5.7342335 7.7932754 4.499101 4.9103241 -380.85967 0 1193100 -380.85969 -380.85969 0.30208277 0.31738056 -0.11713908 0.70600683 -380.85969 0 1193200 -380.85969 -380.85969 -0.20746436 -0.24313642 0.11974765 -0.49900431 -380.85969 0 1193300 -380.85969 -380.85969 0.0068510191 0.0049546043 -0.0093380713 0.024936524 -380.85969 0 1193400 -380.85969 -380.85969 -0.0008754227 -0.00048377887 -0.0012881325 -0.00085435678 -380.85969 0 1193500 -380.85969 -380.85969 6.2107198e-05 -0.0002238678 0.0002625859 0.00014760349 -380.85969 0 1193600 -380.85969 -380.85969 2.5837111e-07 2.956954e-07 2.2767342e-07 2.517445e-07 -380.85969 0 1193700 -380.85969 -380.85969 3.1660728e-09 1.6108302e-09 3.1743905e-09 4.7129979e-09 -380.85969 0 1193703 -380.85969 -380.85969 -7.1287535e-10 3.61948e-09 -4.1569762e-09 -1.6011299e-09 -380.85969 0 Loop time of 0.80489 on 1 procs for 846 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.851028905 -380.859688829 -380.859688829 Force two-norm initial, final = 0.755539 7.62676e-12 Force max component initial, final = 0.546271 5.34028e-12 Final line search alpha, max atom move = 1 5.34028e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69135 | 0.69135 | 0.69135 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050121 | 0.050121 | 0.050121 | 0.0 | 6.23 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.11 Other | | 0.06235 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193703 -380.87082 -380.87082 -512.85128 -104.6149 -43.193413 -1390.7455 -380.87082 0 1193800 -381.01331 -381.01331 -23.667185 -181.25244 133.00965 -22.758765 -381.01331 0 1193900 -381.01686 -381.01686 -11.565908 -22.606046 76.019836 -88.111513 -381.01686 0 1194000 -381.01713 -381.01713 -1.2253747 -1.475486 0.039398802 -2.240037 -381.01713 0 1194100 -381.01713 -381.01713 0.014949164 0.011452077 0.013671689 0.019723725 -381.01713 0 1194200 -381.01713 -381.01713 0.0032432434 0.0013440927 0.0046609291 0.0037247083 -381.01713 0 1194300 -381.01713 -381.01713 0.00020145078 0.0014675413 -0.0010582494 0.00019506041 -381.01713 0 1194400 -381.01713 -381.01713 0.00058087562 0.00055075401 0.00034253774 0.00084933512 -381.01713 0 1194500 -381.01713 -381.01713 -9.458055e-08 -1.3034095e-07 -8.1504341e-08 -7.1896359e-08 -381.01713 0 1194600 -381.01713 -381.01713 -8.9749594e-10 -1.334501e-09 -6.5125973e-10 -7.0672706e-10 -381.01713 0 1194635 -381.01713 -381.01713 -3.6683077e-09 -5.3031289e-09 -1.0064671e-09 -4.6953271e-09 -381.01713 0 Loop time of 0.919469 on 1 procs for 932 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.870815392 -381.017130807 -381.017130807 Force two-norm initial, final = 1.87799 9.3073e-12 Force max component initial, final = 1.78673 6.75617e-12 Final line search alpha, max atom move = 1 6.75617e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81016 | 0.81016 | 0.81016 | 0.0 | 88.11 Neigh | 0.0208 | 0.0208 | 0.0208 | 0.0 | 2.26 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 2.09 Output | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.08 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.12 Other | | 0.06748 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194635 -381.24756 -381.24756 -1079.6421 -556.08318 -108.30723 -2574.5359 -381.24756 0 1194700 -381.34939 -381.34939 -2.0454167 -0.1607974 13.705979 -19.681432 -381.34939 0 1194800 -381.35124 -381.35124 -11.594815 -24.192955 -31.002561 20.411071 -381.35124 0 1194900 -381.35126 -381.35126 -0.14752869 -0.42184062 0.23451745 -0.2552629 -381.35126 0 1195000 -381.35126 -381.35126 0.00058874263 0.019275337 0.0022180915 -0.019727201 -381.35126 0 1195100 -381.35126 -381.35126 3.3068209e-05 -3.2673141e-06 8.7560803e-06 9.371586e-05 -381.35126 0 1195200 -381.35126 -381.35126 -2.5929075e-09 -1.1350751e-08 1.2906565e-09 2.2813717e-09 -381.35126 0 1195229 -381.35126 -381.35126 4.4313807e-09 -2.9607842e-09 9.0997707e-09 7.1551557e-09 -381.35126 0 Loop time of 0.536431 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.247555138 -381.351261923 -381.351261923 Force two-norm initial, final = 3.49972 1.78857e-11 Force max component initial, final = 3.28448 1.15677e-11 Final line search alpha, max atom move = 1 1.15677e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.484 | 0.484 | 0.484 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 2.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.04049 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195229 -381.64286 -381.64286 -816.16022 -340.80326 -23.303668 -2084.3737 -381.64286 0 1195300 -381.72151 -381.72151 -40.369472 -64.740027 -43.326465 -13.041925 -381.72151 0 1195400 -381.7216 -381.7216 -0.91068859 -2.8627372 0.65405819 -0.52338674 -381.7216 0 1195500 -381.72161 -381.72161 -0.0096819296 0.0008633423 -0.015341716 -0.014567416 -381.72161 0 1195600 -381.72161 -381.72161 -1.5310059e-06 -1.8641479e-06 -3.7031505e-06 9.7428069e-07 -381.72161 0 1195680 -381.72161 -381.72161 -6.7332254e-10 -5.0441945e-11 -1.8556697e-09 -1.1385593e-10 -381.72161 0 Loop time of 0.404443 on 1 procs for 451 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.642862 -381.721605106 -381.721605106 Force two-norm initial, final = 2.87328 3.44882e-12 Force max component initial, final = 2.64787 2.35092e-12 Final line search alpha, max atom move = 1 2.35092e-12 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36372 | 0.36372 | 0.36372 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081353 | 0.0081353 | 0.0081353 | 0.0 | 2.01 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.13 Other | | 0.03199 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14928 ave 14928 max 14928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14928 Ave neighs/atom = 128.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195680 -382.00157 -382.00157 -1244.3944 -1566.9786 22.129218 -2188.3338 -382.00157 0 1195700 -382.10522 -382.10522 864.18805 398.23151 1055.0214 1139.3112 -382.10522 0 1195800 -382.12295 -382.12295 -61.859192 -44.395386 -53.131506 -88.050683 -382.12295 0 1195900 -382.12335 -382.12335 -3.1771533 -0.77271779 0.57989134 -9.3386334 -382.12335 0 1196000 -382.12336 -382.12336 4.5132428 2.7868562 5.8089697 4.9439024 -382.12336 0 1196100 -382.12336 -382.12336 0.015285726 0.0095122966 0.021395738 0.014949144 -382.12336 0 1196200 -382.12336 -382.12336 -1.3077746e-05 3.8473952e-05 4.384076e-06 -8.2091267e-05 -382.12336 0 1196300 -382.12336 -382.12336 -1.1949871e-07 -6.8597489e-08 -1.7739737e-07 -1.1250128e-07 -382.12336 0 1196383 -382.12336 -382.12336 6.0766545e-10 -6.1351125e-10 8.5500424e-09 -6.1135348e-09 -382.12336 0 Loop time of 0.638384 on 1 procs for 703 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.001569856 -382.123364293 -382.123364293 Force two-norm initial, final = 3.58872 1.3651e-11 Force max component initial, final = 2.7719 1.07742e-11 Final line search alpha, max atom move = 1 1.07742e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5737 | 0.5737 | 0.5737 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012999 | 0.012999 | 0.012999 | 0.0 | 2.04 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.12 Other | | 0.05077 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196383 -382.44353 -382.44353 -1057.1995 -1499.9117 241.33822 -1913.025 -382.44353 0 1196400 -382.5662 -382.5662 -64.529893 -86.649542 -9.1025112 -97.837624 -382.5662 0 1196500 -382.65977 -382.65977 -375.56572 -360.26423 -183.63427 -582.79866 -382.65977 0 1196600 -382.68728 -382.68728 -24.151661 -8.2351034 -13.489361 -50.730519 -382.68728 0 1196700 -382.6873 -382.6873 0.45795806 0.55932745 0.43823839 0.37630834 -382.6873 0 1196722 -382.6873 -382.6873 0.029643729 0.10094257 -0.023872394 0.01186101 -382.6873 0 Loop time of 0.31039 on 1 procs for 339 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.443527202 -382.687297503 -382.687297503 Force two-norm initial, final = 3.25426 0.000132769 Force max component initial, final = 2.41153 0.000125305 Final line search alpha, max atom move = 1 0.000125305 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27714 | 0.27714 | 0.27714 | 0.0 | 89.29 Neigh | 0.0036047 | 0.0036047 | 0.0036047 | 0.0 | 1.16 Comm | 0.0063565 | 0.0063565 | 0.0063565 | 0.0 | 2.05 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.12 Other | | 0.02285 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 15252 ave 15252 max 15252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15252 Ave neighs/atom = 131.483 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196722 -383.24142 -383.24142 -1930.9103 -2784.8385 -96.614303 -2911.2782 -383.24142 0 1196800 -383.61972 -383.61972 -349.13188 -494.92175 -56.462932 -496.01095 -383.61972 0 1196900 -383.63024 -383.63024 2.0499285 111.21535 -76.877423 -28.18814 -383.63024 0 1197000 -383.63049 -383.63049 11.671488 5.7115499 22.842745 6.4601697 -383.63049 0 1197100 -383.6305 -383.6305 0.010648526 0.0028151496 -0.0083643162 0.037494744 -383.6305 0 1197200 -383.6305 -383.6305 -1.3625416e-06 2.2924807e-05 -3.5223349e-05 8.2109164e-06 -383.6305 0 1197300 -383.6305 -383.6305 -5.7977024e-08 -3.9751312e-08 1.2376297e-08 -1.4655606e-07 -383.6305 0 1197313 -383.6305 -383.6305 2.2139564e-08 2.7807109e-08 1.2993409e-08 2.5618174e-08 -383.6305 0 Loop time of 0.579563 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.241423919 -383.630497364 -383.630497364 Force two-norm initial, final = 5.22835 6.56102e-11 Force max component initial, final = 3.62547 3.43315e-11 Final line search alpha, max atom move = 1 3.43315e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49694 | 0.49694 | 0.49694 | 0.0 | 85.74 Neigh | 0.02799 | 0.02799 | 0.02799 | 0.0 | 4.83 Comm | 0.012563 | 0.012563 | 0.012563 | 0.0 | 2.17 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.11 Other | | 0.04129 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197313 -384.23347 -384.23347 -2149.0015 -3506.2032 -194.5841 -2746.2174 -384.23347 0 1197400 -384.68194 -384.68194 44.037871 9.4471775 63.074939 59.591496 -384.68194 0 1197500 -384.69425 -384.69425 -3.434095 10.551384 -9.1588432 -11.694826 -384.69425 0 1197600 -384.69425 -384.69425 -0.00038206453 -0.003763723 -0.0066685846 0.0092861141 -384.69425 0 1197700 -384.69425 -384.69425 -1.2930614e-05 -1.6153142e-05 -1.0530781e-05 -1.2107918e-05 -384.69425 0 1197768 -384.69425 -384.69425 5.0173173e-09 7.3419203e-09 6.0296794e-09 1.6803521e-09 -384.69425 0 Loop time of 0.453611 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.233471444 -384.694248393 -384.694248393 Force two-norm initial, final = 5.70024 1.47621e-11 Force max component initial, final = 4.33674 9.0111e-12 Final line search alpha, max atom move = 1 9.0111e-12 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39774 | 0.39774 | 0.39774 | 0.0 | 87.68 Neigh | 0.01284 | 0.01284 | 0.01284 | 0.0 | 2.83 Comm | 0.0092978 | 0.0092978 | 0.0092978 | 0.0 | 2.05 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.12 Other | | 0.03313 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15360 ave 15360 max 15360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15360 Ave neighs/atom = 132.414 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197768 -385.36752 -385.36752 -1436.7282 -3076.2006 -54.599218 -1179.3848 -385.36752 0 1197800 -385.50526 -385.50526 -110.25099 246.17163 -200.95039 -375.97421 -385.50526 0 1197900 -385.51446 -385.51446 0.31647195 28.566785 50.782014 -78.399383 -385.51446 0 1198000 -385.5146 -385.5146 -3.0944956 -5.5980409 -1.2858007 -2.3996452 -385.5146 0 1198100 -385.5146 -385.5146 -0.057414392 -0.069084368 -0.070300357 -0.032858449 -385.5146 0 1198200 -385.5146 -385.5146 -1.2155336e-05 -2.4088459e-05 -4.1286798e-06 -8.2488705e-06 -385.5146 0 1198288 -385.5146 -385.5146 -5.3425839e-08 -4.0796402e-08 -4.6825462e-08 -7.2655654e-08 -385.5146 0 Loop time of 0.493276 on 1 procs for 520 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.367524565 -385.514603011 -385.514603011 Force two-norm initial, final = 4.16674 1.17254e-10 Force max component initial, final = 3.77654 8.91368e-11 Final line search alpha, max atom move = 1 8.91368e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44841 | 0.44841 | 0.44841 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009409 | 0.009409 | 0.009409 | 0.0 | 1.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.12 Other | | 0.03475 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15300 Ave neighs/atom = 131.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198288 -385.90264 -385.90264 -1586.1832 -2699.381 -667.19952 -1391.969 -385.90264 0 1198300 -385.96459 -385.96459 80.970819 64.477445 149.22543 29.20958 -385.96459 0 1198400 -385.98077 -385.98077 3.2920961 9.3341633 3.5394531 -2.9973283 -385.98077 0 1198500 -385.98099 -385.98099 -0.61887489 1.0602279 -5.4580803 2.5412278 -385.98099 0 1198600 -385.98099 -385.98099 -0.0053974712 -0.0068897633 -0.0042354976 -0.0050671528 -385.98099 0 1198633 -385.98099 -385.98099 8.2403636e-05 0.00030190764 -3.8013613e-05 -1.6683117e-05 -385.98099 0 Loop time of 0.333825 on 1 procs for 345 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.902639953 -385.980987162 -385.980987162 Force two-norm initial, final = 3.8858 3.73145e-07 Force max component initial, final = 3.30099 3.68547e-07 Final line search alpha, max atom move = 1 3.68547e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30327 | 0.30327 | 0.30327 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061591 | 0.0061591 | 0.0061591 | 0.0 | 1.84 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.11 Other | | 0.02394 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15268 ave 15268 max 15268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15268 Ave neighs/atom = 131.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198633 -386.24044 -386.24044 -1917.5406 -2673.8185 -1268.1989 -1810.6043 -386.24044 0 1198700 -386.34081 -386.34081 22.185634 3.0449953 -1.8268335 65.338741 -386.34081 0 1198800 -386.34171 -386.34171 4.094457 3.7842549 7.0717785 1.4273377 -386.34171 0 1198900 -386.34172 -386.34172 0.12599362 -0.15964469 0.89306195 -0.3554364 -386.34172 0 1199000 -386.34172 -386.34172 -0.18277265 -0.17499353 -0.17717556 -0.19614887 -386.34172 0 1199100 -386.34172 -386.34172 3.2170072e-07 1.4351175e-06 8.6541399e-06 -9.1241552e-06 -386.34172 0 1199183 -386.34172 -386.34172 -2.7501716e-09 -1.3330505e-09 -1.3395433e-09 -5.5779211e-09 -386.34172 0 Loop time of 0.520999 on 1 procs for 550 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.240443816 -386.341718037 -386.341718037 Force two-norm initial, final = 4.33524 1.00759e-11 Force max component initial, final = 3.2582 6.79389e-12 Final line search alpha, max atom move = 1 6.79389e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46837 | 0.46837 | 0.46837 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098717 | 0.0098717 | 0.0098717 | 0.0 | 1.89 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.11 Other | | 0.04208 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199183 -386.59631 -386.59631 -2006.8524 -2315.6982 -1598.776 -2106.0829 -386.59631 0 1199200 -386.71879 -386.71879 90.530994 98.387203 103.1371 70.068677 -386.71879 0 1199300 -386.73966 -386.73966 11.94869 0.7198938 24.195078 10.931098 -386.73966 0 1199400 -386.73989 -386.73989 2.40426 10.24481 -3.1787183 0.1466883 -386.73989 0 1199500 -386.73989 -386.73989 0.010148218 -0.086941093 -0.10683446 0.22422021 -386.73989 0 1199594 -386.73989 -386.73989 0.00054909665 0.00047371737 0.00060936331 0.00056420928 -386.73989 0 Loop time of 0.399493 on 1 procs for 411 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.596305586 -386.73989344 -386.73989344 Force two-norm initial, final = 4.40492 1.19759e-06 Force max component initial, final = 2.81139 7.35991e-07 Final line search alpha, max atom move = 1 7.35991e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36272 | 0.36272 | 0.36272 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074482 | 0.0074482 | 0.0074482 | 0.0 | 1.86 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.11 Other | | 0.02881 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199594 -387.02631 -387.02631 -2894.1235 -2637.7265 -2249.1417 -3795.5024 -387.02631 0 1199600 -387.19513 -387.19513 -487.07307 -851.45369 -212.56337 -397.20215 -387.19513 0 1199700 -387.35538 -387.35538 43.398744 -58.792527 104.46338 84.52538 -387.35538 0 1199800 -387.35749 -387.35749 -0.66729582 -2.253969 -1.2133607 1.4654422 -387.35749 0 1199900 -387.35749 -387.35749 0.0012129153 0.0015446368 0.0016079736 0.00048613568 -387.35749 0 1199922 -387.35749 -387.35749 0.00036059708 0.0011534249 0.00048906181 -0.00056069546 -387.35749 0 Loop time of 0.314196 on 1 procs for 328 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.026306897 -387.357490573 -387.357490573 Force two-norm initial, final = 6.34165 1.66204e-06 Force max component initial, final = 4.58898 1.38593e-06 Final line search alpha, max atom move = 1 1.38593e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27462 | 0.27462 | 0.27462 | 0.0 | 87.40 Neigh | 0.0094419 | 0.0094419 | 0.0094419 | 0.0 | 3.01 Comm | 0.0074162 | 0.0074162 | 0.0074162 | 0.0 | 2.36 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.11 Other | | 0.02228 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199922 -387.89225 -387.89225 -2911.2576 -2193.1583 -2923.6077 -3617.0067 -387.89225 0 1200000 -388.36596 -388.36596 -91.775417 -136.90051 -196.09798 57.672244 -388.36596 0 1200100 -388.37485 -388.37485 16.820141 -16.550791 36.816193 30.195021 -388.37485 0 1200200 -388.3749 -388.3749 -0.064384566 -0.03065303 -0.13708217 -0.025418494 -388.3749 0 1200300 -388.3749 -388.3749 -0.0065418194 -0.015961243 -0.02986787 0.026203655 -388.3749 0 1200314 -388.3749 -388.3749 -0.00015811329 -0.00018034429 -0.00033362883 3.9633246e-05 -388.3749 0 Loop time of 0.402049 on 1 procs for 392 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.892254918 -388.374902483 -388.374902483 Force two-norm initial, final = 6.33677 5.2221e-07 Force max component initial, final = 4.34247 3.97152e-07 Final line search alpha, max atom move = 1 3.97152e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35525 | 0.35525 | 0.35525 | 0.0 | 88.36 Neigh | 0.011572 | 0.011572 | 0.011572 | 0.0 | 2.88 Comm | 0.0076444 | 0.0076444 | 0.0076444 | 0.0 | 1.90 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.11 Other | | 0.02706 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200314 -388.96116 -388.96116 -1289.9924 -137.03252 -1846.198 -1886.7468 -388.96116 0 1200400 -389.14525 -389.14525 -35.613997 -40.508387 -57.282049 -9.0515562 -389.14525 0 1200500 -389.14553 -389.14553 0.049364387 0.46648438 -0.87285037 0.55445915 -389.14553 0 1200600 -389.14553 -389.14553 -0.047133596 -0.2432532 -0.0034739844 0.10532639 -389.14553 0 1200700 -389.14553 -389.14553 -0.078653982 -0.091437085 -0.04328069 -0.10124417 -389.14553 0 1200800 -389.14553 -389.14553 -6.1279084e-06 -6.2282792e-06 -3.2244267e-06 -8.9310193e-06 -389.14553 0 1200900 -389.14553 -389.14553 -4.726837e-09 -7.1838508e-09 -1.5023437e-10 -6.8464259e-09 -389.14553 0 1200901 -389.14553 -389.14553 -1.1297085e-08 -6.9449601e-09 -6.3898415e-09 -2.0556455e-08 -389.14553 0 Loop time of 0.567279 on 1 procs for 587 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.961158666 -389.145529929 -389.145529929 Force two-norm initial, final = 3.39592 2.72067e-11 Force max component initial, final = 2.24821 2.44981e-11 Final line search alpha, max atom move = 1 2.44981e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51581 | 0.51581 | 0.51581 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010652 | 0.010652 | 0.010652 | 0.0 | 1.88 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.12 Other | | 0.04003 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200901 -388.73794 -388.73794 860.72601 881.29452 938.76865 762.11488 -388.73794 0 1201000 -388.83441 -388.83441 1.662705 0.25029167 4.7013937 0.036429525 -388.83441 0 1201100 -388.83442 -388.83442 0.050847147 0.32393916 -0.22177347 0.050375745 -388.83442 0 1201200 -388.83442 -388.83442 0.050916265 0.11398421 0.11299037 -0.074225785 -388.83442 0 1201300 -388.83442 -388.83442 0.0015941423 0.0017820606 0.0016007687 0.0013995976 -388.83442 0 1201400 -388.83442 -388.83442 -1.3212628e-08 -2.0215965e-08 -8.8358268e-09 -1.0586091e-08 -388.83442 0 1201421 -388.83442 -388.83442 -5.4664234e-09 -7.5459321e-10 -7.2964051e-09 -8.348272e-09 -388.83442 0 Loop time of 0.492716 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.737938812 -388.834416219 -388.834416219 Force two-norm initial, final = 2.05116 1.39921e-11 Force max component initial, final = 1.11645 9.92919e-12 Final line search alpha, max atom move = 1 9.92919e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44614 | 0.44614 | 0.44614 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093856 | 0.0093856 | 0.0093856 | 0.0 | 1.90 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.12 Other | | 0.03651 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201421 -387.25776 -387.25776 4366.9817 4135.7428 4816.315 4148.8873 -387.25776 0 1201500 -387.55225 -387.55225 22.938882 49.543517 18.086946 1.1861834 -387.55225 0 1201600 -387.55231 -387.55231 -0.13044139 0.056812041 -0.20751598 -0.24062023 -387.55231 0 1201700 -387.55231 -387.55231 5.2880743e-06 3.3068339e-05 7.797968e-05 -9.5183795e-05 -387.55231 0 1201800 -387.55231 -387.55231 -1.695932e-09 -1.1944142e-08 -5.4385248e-09 1.2294871e-08 -387.55231 0 1201849 -387.55231 -387.55231 -1.2738297e-09 -1.1823688e-09 -8.6100476e-10 -1.7781154e-09 -387.55231 0 Loop time of 0.404853 on 1 procs for 428 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.257763519 -387.552306702 -387.552306702 Force two-norm initial, final = 9.18223 3.19963e-12 Force max component initial, final = 5.73113 2.11837e-12 Final line search alpha, max atom move = 1 2.11837e-12 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36777 | 0.36777 | 0.36777 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078206 | 0.0078206 | 0.0078206 | 0.0 | 1.93 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.11 Other | | 0.02874 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201849 -385.36427 -385.36427 6928.4096 6477.4043 7087.2683 7220.5563 -385.36427 0 1201900 -385.99857 -385.99857 9.8520886 -6.4613282 -127.30524 163.32283 -385.99857 0 1202000 -386.00148 -386.00148 -8.6840153 -16.252482 -0.90510901 -8.8944544 -386.00148 0 1202100 -386.00156 -386.00156 -0.43392905 0.025174032 -1.1745511 -0.1524101 -386.00156 0 1202200 -386.00156 -386.00156 -0.029283523 -0.032478744 -0.029479825 -0.025892001 -386.00156 0 1202294 -386.00156 -386.00156 3.7383665e-05 -0.0022190187 0.00062333558 0.0017078341 -386.00156 0 Loop time of 0.417095 on 1 procs for 445 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.364268639 -386.00156299 -386.00156299 Force two-norm initial, final = 14.5916 3.56458e-06 Force max component initial, final = 8.63175 2.67975e-06 Final line search alpha, max atom move = 1 2.67975e-06 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37802 | 0.37802 | 0.37802 | 0.0 | 90.63 Neigh | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.10 Comm | 0.0078595 | 0.0078595 | 0.0078595 | 0.0 | 1.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.12 Other | | 0.03022 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202294 -384.25266 -384.25266 6575.2692 5277.4903 6152.1067 8296.2104 -384.25266 0 1202300 -384.64571 -384.64571 725.49046 869.00482 706.13164 601.33492 -384.64571 0 1202400 -384.84754 -384.84754 -2.9709695 13.459501 -42.351994 19.979585 -384.84754 0 1202500 -384.849 -384.849 12.329445 28.570388 23.420911 -15.002964 -384.849 0 1202600 -384.84907 -384.84907 -0.57451363 -0.69194357 -0.55873091 -0.4728664 -384.84907 0 1202700 -384.84908 -384.84908 -7.7335915e-05 0.00078867252 -0.00063290263 -0.00038777763 -384.84908 0 1202800 -384.84908 -384.84908 -4.2121959e-08 -6.389692e-08 -6.4155656e-08 1.6867006e-09 -384.84908 0 1202900 -384.84908 -384.84908 1.2960956e-09 -1.6538416e-09 6.526075e-09 -9.8394664e-10 -384.84908 0 1202913 -384.84908 -384.84908 -1.9360236e-09 -2.8261463e-09 -6.9914501e-09 4.0095256e-09 -384.84908 0 Loop time of 0.587773 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.252659913 -384.849075154 -384.849075154 Force two-norm initial, final = 14.2306 1.15622e-11 Force max component initial, final = 10.0109 8.53281e-12 Final line search alpha, max atom move = 1 8.53281e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51615 | 0.51615 | 0.51615 | 0.0 | 87.81 Neigh | 0.017848 | 0.017848 | 0.017848 | 0.0 | 3.04 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 2.05 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.11 Other | | 0.04094 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202913 -383.60418 -383.60418 5523.4992 4752.7434 4537.489 7280.2654 -383.60418 0 1203000 -383.97159 -383.97159 145.12349 99.061983 213.28378 123.02472 -383.97159 0 1203100 -383.97559 -383.97559 7.6946725 17.481963 22.729819 -17.127765 -383.97559 0 1203200 -383.97567 -383.97567 9.9222333 2.7777281 21.159469 5.829503 -383.97567 0 1203300 -383.97567 -383.97567 -0.028229075 0.0051595654 -0.042051684 -0.047795107 -383.97567 0 1203372 -383.97567 -383.97567 2.8223159e-05 8.4196664e-05 1.2530437e-05 -1.2057626e-05 -383.97567 0 Loop time of 0.432287 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.604181976 -383.97567376 -383.97567376 Force two-norm initial, final = 12.1367 3.55759e-07 Force max component initial, final = 8.86765 1.03153e-07 Final line search alpha, max atom move = 1 1.03153e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37848 | 0.37848 | 0.37848 | 0.0 | 87.55 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 3.12 Comm | 0.0088947 | 0.0088947 | 0.0088947 | 0.0 | 2.06 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.12 Other | | 0.03083 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15344 ave 15344 max 15344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15344 Ave neighs/atom = 132.276 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203372 -382.96625 -382.96625 3649.9704 3391.3991 2300.7711 5257.7411 -382.96625 0 1203400 -383.132 -383.132 -201.42957 -1090.6471 -30.889809 517.24818 -383.132 0 1203500 -383.64839 -383.64839 -646.285 -528.61029 -909.12119 -501.12353 -383.64839 0 1203600 -383.66305 -383.66305 23.346652 -5.3417735 36.257225 39.124505 -383.66305 0 1203700 -383.6632 -383.6632 4.8222851 6.0292005 5.4930553 2.9445997 -383.6632 0 1203800 -383.66321 -383.66321 0.010712625 -0.090759282 -0.0056749283 0.12857209 -383.66321 0 1203900 -383.66321 -383.66321 -0.00025151831 -0.00087252903 0.00085998569 -0.0007420116 -383.66321 0 1203948 -383.66321 -383.66321 -0.00035350767 -0.0005750239 0.00012515669 -0.0006106558 -383.66321 0 Loop time of 0.547404 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.966252933 -383.663208803 -383.663208803 Force two-norm initial, final = 8.32795 1.05596e-06 Force max component initial, final = 6.45444 7.48661e-07 Final line search alpha, max atom move = 1 7.48661e-07 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47361 | 0.47361 | 0.47361 | 0.0 | 86.52 Neigh | 0.016975 | 0.016975 | 0.016975 | 0.0 | 3.10 Comm | 0.01132 | 0.01132 | 0.01132 | 0.0 | 2.07 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.11 Other | | 0.04475 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15000 ave 15000 max 15000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15000 Ave neighs/atom = 129.31 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203948 -383.05841 -383.05841 2934.5928 2310.0994 1567.8947 4925.7843 -383.05841 0 1204000 -383.21392 -383.21392 255.047 80.735793 472.67938 211.72581 -383.21392 0 1204100 -383.22439 -383.22439 0.61776501 -13.243469 2.503265 12.593499 -383.22439 0 1204200 -383.22453 -383.22453 4.3988047 -1.0558126 7.8075529 6.4446739 -383.22453 0 1204300 -383.22453 -383.22453 -0.022966237 -0.016176913 -0.015739754 -0.036982044 -383.22453 0 1204347 -383.22453 -383.22453 0.00055952312 0.0014792868 0.00069257136 -0.00049328882 -383.22453 0 Loop time of 0.387778 on 1 procs for 399 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.058409515 -383.224534942 -383.224534942 Force two-norm initial, final = 7.1167 2.60841e-06 Force max component initial, final = 6.12208 1.84825e-06 Final line search alpha, max atom move = 1 1.84825e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3457 | 0.3457 | 0.3457 | 0.0 | 89.15 Neigh | 0.0051565 | 0.0051565 | 0.0051565 | 0.0 | 1.33 Comm | 0.0077524 | 0.0077524 | 0.0077524 | 0.0 | 2.00 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.11 Other | | 0.02866 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 14964 ave 14964 max 14964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14964 Ave neighs/atom = 129 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204347 -382.42819 -382.42819 3078.1824 3861.6549 923.15497 4449.7373 -382.42819 0 1204400 -382.62672 -382.62672 -9.3549028 162.13013 -365.20329 175.00845 -382.62672 0 1204500 -382.65125 -382.65125 -33.765251 -35.832307 -72.825148 7.3617024 -382.65125 0 1204600 -382.65146 -382.65146 4.5716427 6.1465571 2.7137259 4.8546451 -382.65146 0 1204700 -382.65147 -382.65147 0.079535722 -0.11158317 0.57913145 -0.22894111 -382.65147 0 1204800 -382.65147 -382.65147 0.00022627995 -0.00018514389 0.00073195317 0.00013203058 -382.65147 0 1204895 -382.65147 -382.65147 -9.1933039e-07 -4.523612e-06 -1.3239457e-06 3.0895666e-06 -382.65147 0 Loop time of 0.527082 on 1 procs for 548 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.428192289 -382.651465364 -382.651465364 Force two-norm initial, final = 7.53788 7.10693e-09 Force max component initial, final = 5.5615 5.68622e-09 Final line search alpha, max atom move = 1 5.68622e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4655 | 0.4655 | 0.4655 | 0.0 | 88.32 Neigh | 0.012089 | 0.012089 | 0.012089 | 0.0 | 2.29 Comm | 0.010769 | 0.010769 | 0.010769 | 0.0 | 2.04 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.11 Other | | 0.03803 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204895 -381.64256 -381.64256 2721.4483 3892.5946 335.34511 3936.4051 -381.64256 0 1204900 -381.77904 -381.77904 -2895.7802 -2569.6144 -3607.2961 -2510.4299 -381.77904 0 1205000 -381.91927 -381.91927 -4.2964381 -13.567024 48.96814 -48.29043 -381.91927 0 1205100 -381.9305 -381.9305 10.20687 29.263017 -51.959696 53.317289 -381.9305 0 1205200 -381.93077 -381.93077 0.91928625 2.757529 -0.61107024 0.61139994 -381.93077 0 1205300 -381.93077 -381.93077 0.096372559 0.10811889 0.23325735 -0.052258566 -381.93077 0 1205307 -381.93077 -381.93077 0.013890911 0.023240019 -0.0099854045 0.028418118 -381.93077 0 Loop time of 0.392701 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.642563844 -381.930773084 -381.930773084 Force two-norm initial, final = 7.16961 5.1536e-05 Force max component initial, final = 4.94993 3.5737e-05 Final line search alpha, max atom move = 1 3.5737e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33817 | 0.33817 | 0.33817 | 0.0 | 86.11 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 4.67 Comm | 0.0080783 | 0.0080783 | 0.0080783 | 0.0 | 2.06 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.11 Other | | 0.02758 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205307 -380.84519 -380.84519 2589.1403 3747.5359 104.77376 3915.1113 -380.84519 0 1205400 -381.12389 -381.12389 19.336572 28.069309 33.083045 -3.1426374 -381.12389 0 1205500 -381.12997 -381.12997 4.4020662 3.8002348 5.9998958 3.406068 -381.12997 0 1205600 -381.13001 -381.13001 3.2289061 2.30136 3.1852559 4.2001022 -381.13001 0 1205700 -381.13001 -381.13001 -0.00065273052 -0.0021328611 -0.0013507981 0.0015254676 -381.13001 0 1205800 -381.13001 -381.13001 -8.0425408e-07 -1.2171496e-05 1.0994831e-05 -1.2360977e-06 -381.13001 0 1205900 -381.13001 -381.13001 -2.232848e-08 -9.0062669e-08 -2.5043813e-08 4.812104e-08 -381.13001 0 1205981 -381.13001 -381.13001 -8.2513447e-09 -1.025084e-08 -1.1767793e-08 -2.7354014e-09 -381.13001 0 Loop time of 0.618843 on 1 procs for 674 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.84518883 -381.1300129 -381.1300129 Force two-norm initial, final = 7.19139 2.03489e-11 Force max component initial, final = 4.95384 1.49669e-11 Final line search alpha, max atom move = 1 1.49669e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55976 | 0.55976 | 0.55976 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012172 | 0.012172 | 0.012172 | 0.0 | 1.97 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.12 Other | | 0.04607 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205981 -381.2296 -381.2296 -219.60796 79.802403 -142.69214 -595.93413 -381.2296 0 1206000 -381.23465 -381.23465 87.980707 79.12723 52.266054 132.54884 -381.23465 0 1206100 -381.23492 -381.23492 -2.4657562 -4.3690011 -0.30285661 -2.7254108 -381.23492 0 1206200 -381.23492 -381.23492 0.67736268 -0.55592798 1.678085 0.90993101 -381.23492 0 1206300 -381.23493 -381.23493 0.23714356 0.84793852 0.58011753 -0.71662536 -381.23493 0 1206400 -381.23493 -381.23493 0.018409626 0.027243031 0.013647238 0.014338608 -381.23493 0 1206500 -381.23493 -381.23493 -1.0532509e-05 -2.819486e-05 6.6887077e-06 -1.0091376e-05 -381.23493 0 1206532 -381.23493 -381.23493 3.3781042e-06 4.0313554e-06 5.665804e-06 4.3715332e-07 -381.23493 0 Loop time of 0.500537 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.229598161 -381.234925284 -381.234925284 Force two-norm initial, final = 0.857919 1.01058e-08 Force max component initial, final = 0.758248 7.20465e-09 Final line search alpha, max atom move = 1 7.20465e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45251 | 0.45251 | 0.45251 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098901 | 0.0098901 | 0.0098901 | 0.0 | 1.98 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.11 Other | | 0.03745 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206532 -380.24513 -380.24513 2244.3619 2726.8451 -78.321783 4084.5624 -380.24513 0 1206600 -380.53856 -380.53856 -21.142307 49.908239 -63.280519 -50.054642 -380.53856 0 1206700 -380.54976 -380.54976 39.322359 145.02801 -110.0039 82.942968 -380.54976 0 1206800 -380.55055 -380.55055 17.741336 17.445893 9.0793517 26.698764 -380.55055 0 1206900 -380.55055 -380.55055 0.096484406 0.16496699 0.069606458 0.054879771 -380.55055 0 1207000 -380.55055 -380.55055 -0.0015206944 -0.0020589966 -0.0012391358 -0.0012639509 -380.55055 0 1207100 -380.55055 -380.55055 4.1358805e-06 6.9941725e-06 1.252267e-06 4.161202e-06 -380.55055 0 1207200 -380.55055 -380.55055 -7.6482556e-08 -5.5929241e-08 -7.475734e-08 -9.8761088e-08 -380.55055 0 1207300 -380.55055 -380.55055 -2.0785784e-09 -2.0382788e-09 -2.2542215e-09 -1.9432349e-09 -380.55055 0 1207323 -380.55055 -380.55055 -1.425754e-09 5.931302e-09 -5.1149065e-09 -5.0936573e-09 -380.55055 0 Loop time of 0.725101 on 1 procs for 791 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.245130368 -380.550553092 -380.550553092 Force two-norm initial, final = 6.7336 1.24075e-11 Force max component initial, final = 5.19479 7.58247e-12 Final line search alpha, max atom move = 1 7.58247e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64819 | 0.64819 | 0.64819 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 1.97 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.12 Other | | 0.06154 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207323 -379.8831 -379.8831 1764.2569 1948.0688 -342.84203 3687.5439 -379.8831 0 1207400 -380.09355 -380.09355 44.055344 85.88246 -4.3864653 50.670037 -380.09355 0 1207500 -380.09851 -380.09851 -66.382296 -184.32098 74.19814 -89.024052 -380.09851 0 1207600 -380.09871 -380.09871 -0.27427809 -0.54677333 -0.19042882 -0.085632132 -380.09871 0 1207700 -380.09871 -380.09871 0.056713086 0.24467457 -0.28395433 0.20941902 -380.09871 0 1207800 -380.09871 -380.09871 3.9002241e-05 8.7518058e-05 4.5393993e-05 -1.5905327e-05 -380.09871 0 1207867 -380.09871 -380.09871 -5.9952779e-06 -4.1751807e-06 8.6119159e-06 -2.2422569e-05 -380.09871 0 Loop time of 0.506843 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.883097408 -380.098710761 -380.098710761 Force two-norm initial, final = 5.79869 3.13028e-08 Force max component initial, final = 4.71669 2.86935e-08 Final line search alpha, max atom move = 1 2.86935e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45667 | 0.45667 | 0.45667 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0114 | 0.0114 | 0.0114 | 0.0 | 2.25 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.12 Other | | 0.03805 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207867 -379.65107 -379.65107 876.90604 328.6351 -387.16643 2689.2494 -379.65107 0 1207900 -379.807 -379.807 -228.29841 -380.89598 -129.76227 -174.23699 -379.807 0 1208000 -379.82841 -379.82841 16.306766 46.032767 6.0231422 -3.1356122 -379.82841 0 1208100 -379.82871 -379.82871 -10.142687 8.398224 -32.005581 -6.8207043 -379.82871 0 1208200 -379.82873 -379.82873 -0.98310122 0.0649948 -0.19234375 -2.8219547 -379.82873 0 1208300 -379.82873 -379.82873 0.4103995 0.57157827 0.28260856 0.37701166 -379.82873 0 1208400 -379.82873 -379.82873 -0.0087581828 -0.06776594 0.044431191 -0.0029397999 -379.82873 0 1208500 -379.82873 -379.82873 -0.0008136078 0.02454777 -0.0027408421 -0.024247751 -379.82873 0 1208527 -379.82873 -379.82873 -0.0057525194 -0.00045641619 -0.0082986492 -0.0085024929 -379.82873 0 Loop time of 0.600476 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.65106929 -379.828731248 -379.828731248 Force two-norm initial, final = 4.03993 2.04303e-05 Force max component initial, final = 3.45546 1.09215e-05 Final line search alpha, max atom move = 1 1.09215e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54235 | 0.54235 | 0.54235 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012315 | 0.012315 | 0.012315 | 0.0 | 2.05 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.12 Other | | 0.04494 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208527 -379.63937 -379.63937 165.407 -440.66212 -369.73713 1306.6203 -379.63937 0 1208600 -379.8238 -379.8238 46.676673 -25.508386 236.9736 -71.435195 -379.8238 0 1208700 -379.82744 -379.82744 22.944423 55.627614 44.683601 -31.477947 -379.82744 0 1208800 -379.82788 -379.82788 8.1286401 -22.237837 30.860263 15.763494 -379.82788 0 1208900 -379.828 -379.828 -2.0202991 2.3296922 -2.8508836 -5.5397061 -379.828 0 1209000 -379.828 -379.828 0.031586416 0.01638411 0.0780994 0.00027573946 -379.828 0 1209100 -379.828 -379.828 1.3660214e-05 3.4699776e-05 5.1589506e-06 1.1219162e-06 -379.828 0 1209200 -379.828 -379.828 9.0285783e-09 5.0354747e-08 -6.9593648e-08 4.6324636e-08 -379.828 0 1209300 -379.828 -379.828 -1.0987659e-08 -1.1862621e-08 -1.1310126e-08 -9.7902303e-09 -379.828 0 1209400 -379.828 -379.828 1.9460076e-09 5.6119974e-09 -2.4759355e-09 2.7019608e-09 -379.828 0 1209409 -379.828 -379.828 1.4495251e-10 1.5891615e-10 -2.703731e-10 5.4631449e-10 -379.828 0 Loop time of 0.820063 on 1 procs for 882 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.639369599 -379.828003256 -379.828003256 Force two-norm initial, final = 2.57005 1.91013e-12 Force max component initial, final = 1.6853 7.0416e-13 Final line search alpha, max atom move = 1 7.0416e-13 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72833 | 0.72833 | 0.72833 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024774 | 0.024774 | 0.024774 | 0.0 | 3.02 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.12 Other | | 0.06576 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209409 -379.86408 -379.86408 -699.14345 -976.51817 -1086.3835 -34.528728 -379.86408 0 1209500 -379.99258 -379.99258 -43.089541 5.7499865 -84.548998 -50.469611 -379.99258 0 1209600 -379.99273 -379.99273 -2.6435446 -4.5502898 -0.58894392 -2.7914002 -379.99273 0 1209700 -379.99273 -379.99273 -0.075120756 -0.085188834 -0.11355111 -0.02662233 -379.99273 0 1209800 -379.99273 -379.99273 0.01398836 0.024284804 -0.0011983512 0.018878628 -379.99273 0 1209900 -379.99273 -379.99273 -1.345524e-06 -2.972527e-06 8.0942478e-07 -1.8734698e-06 -379.99273 0 1210000 -379.99273 -379.99273 1.9877214e-08 1.3280506e-08 3.8514219e-08 7.8369172e-09 -379.99273 0 1210100 -379.99273 -379.99273 -1.7125499e-08 -3.5907044e-08 1.7616716e-09 -1.7231123e-08 -379.99273 0 1210143 -379.99273 -379.99273 2.6538028e-09 4.7368714e-09 -4.2146098e-09 7.439147e-09 -379.99273 0 Loop time of 0.667078 on 1 procs for 734 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.864084812 -379.992734032 -379.992734032 Force two-norm initial, final = 2.37811 1.29553e-11 Force max component initial, final = 1.40524 9.61644e-12 Final line search alpha, max atom move = 1 9.61644e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59406 | 0.59406 | 0.59406 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 3.32 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.13 Other | | 0.0499 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210143 -380.14811 -380.14811 -1405.4661 -1806.9695 -1442.0557 -967.37298 -380.14811 0 1210200 -380.3091 -380.3091 -133.66819 -247.06995 -77.527081 -76.407542 -380.3091 0 1210300 -380.31386 -380.31386 -27.191538 -47.460936 -56.209079 22.095403 -380.31386 0 1210400 -380.31392 -380.31392 0.5332854 2.1671051 1.1095358 -1.6767847 -380.31392 0 1210500 -380.31392 -380.31392 -0.16731323 -0.11936334 -0.1973893 -0.18518704 -380.31392 0 1210600 -380.31392 -380.31392 -6.4744833e-06 0.0014522421 -0.0012290382 -0.00024262738 -380.31392 0 1210664 -380.31392 -380.31392 4.2955179e-05 5.1376827e-05 3.9195282e-05 3.8293428e-05 -380.31392 0 Loop time of 0.469775 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.14810735 -380.313924541 -380.313924541 Force two-norm initial, final = 3.49174 9.69096e-08 Force max component initial, final = 2.33311 6.61424e-08 Final line search alpha, max atom move = 1 6.61424e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41657 | 0.41657 | 0.41657 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091236 | 0.0091236 | 0.0091236 | 0.0 | 1.94 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.12 Other | | 0.04343 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210664 -380.56564 -380.56564 -1739.1546 -2059.2234 -1710.0099 -1448.2305 -380.56564 0 1210700 -380.72159 -380.72159 -37.264769 -150.14501 178.19497 -139.84426 -380.72159 0 1210800 -380.74355 -380.74355 33.387823 -7.8449413 22.831548 85.176864 -380.74355 0 1210900 -380.74405 -380.74405 -0.57909816 -0.62883643 -0.32817594 -0.78028213 -380.74405 0 1210987 -380.74405 -380.74405 0.0031534086 0.0022869288 0.00057887359 0.0065944233 -380.74405 0 Loop time of 0.297661 on 1 procs for 323 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.565644704 -380.744049679 -380.744049679 Force two-norm initial, final = 4.07051 9.17598e-06 Force max component initial, final = 2.64952 8.48233e-06 Final line search alpha, max atom move = 1 8.48233e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26825 | 0.26825 | 0.26825 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005897 | 0.005897 | 0.005897 | 0.0 | 1.98 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.12 Other | | 0.02311 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210987 -380.986 -380.986 -2089.6609 -2614.31 -2063.1375 -1591.5352 -380.986 0 1211000 -381.12262 -381.12262 -2086.0457 -2488.4526 -2487.2714 -1282.4131 -381.12262 0 1211100 -381.26883 -381.26883 -39.32437 -30.748439 -72.715478 -14.509192 -381.26883 0 1211200 -381.26921 -381.26921 -58.849271 -45.444741 -113.52273 -17.580341 -381.26921 0 1211300 -381.26922 -381.26922 0.0058944602 -0.029709227 -0.14319236 0.19058497 -381.26922 0 1211400 -381.26922 -381.26922 1.3000242e-05 -0.00016291521 0.00016422888 3.7687065e-05 -381.26922 0 1211500 -381.26922 -381.26922 -7.4324441e-09 -9.9034939e-09 -1.7671803e-08 5.2779651e-09 -381.26922 0 1211521 -381.26922 -381.26922 3.1870207e-09 3.3164387e-09 7.4149794e-09 -1.1703561e-09 -381.26922 0 Loop time of 0.499403 on 1 procs for 534 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.985996229 -381.269222412 -381.269222412 Force two-norm initial, final = 4.81174 1.0535e-11 Force max component initial, final = 3.34705 9.42523e-12 Final line search alpha, max atom move = 1 9.42523e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43641 | 0.43641 | 0.43641 | 0.0 | 87.39 Neigh | 0.015299 | 0.015299 | 0.015299 | 0.0 | 3.06 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 2.12 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.11 Other | | 0.03644 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211521 -381.56689 -381.56689 -2191.0418 -3225.4803 -1998.7681 -1348.877 -381.56689 0 1211600 -384.32587 -384.32587 699.41177 624.49014 697.19121 776.55395 -384.32587 0 1211700 -384.63177 -384.63177 210.19463 325.89326 78.567617 226.12302 -384.63177 0 1211800 -384.63468 -384.63468 -0.84269943 0.75284826 1.9773722 -5.2583188 -384.63468 0 1211900 -384.63469 -384.63469 0.078065115 0.19439547 0.028274554 0.011525319 -384.63469 0 1212000 -384.63469 -384.63469 1.1803134e-06 1.5255472e-06 8.3024041e-07 1.1851525e-06 -384.63469 0 1212077 -384.63469 -384.63469 2.7211922e-11 1.7727264e-09 4.1088058e-09 -5.7998965e-09 -384.63469 0 Loop time of 0.535762 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.56688586 -384.634691286 -384.634691286 Force two-norm initial, final = 5.16142 1.05983e-11 Force max component initial, final = 4.09701 7.36227e-12 Final line search alpha, max atom move = 1 7.36227e-12 Iterations, force evaluations = 556 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46165 | 0.46165 | 0.46165 | 0.0 | 86.17 Neigh | 0.023823 | 0.023823 | 0.023823 | 0.0 | 4.45 Comm | 0.011309 | 0.011309 | 0.011309 | 0.0 | 2.11 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.11 Other | | 0.0383 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212077 -384.70715 -384.70715 -998.5776 -1290.3476 -1123.0212 -582.36398 -384.70715 0 1212100 -384.76346 -384.76346 -33.746256 -56.209125 -71.174628 26.144986 -384.76346 0 1212200 -384.7708 -384.7708 -148.97392 -165.02225 -177.461 -104.4385 -384.7708 0 1212300 -384.77096 -384.77096 0.66574898 0.56835967 -0.15846347 1.5873507 -384.77096 0 1212400 -384.77096 -384.77096 0.10264489 0.33239278 -0.073529876 0.049071749 -384.77096 0 1212500 -384.77096 -384.77096 0.00019878369 5.4583455e-06 0.00041117855 0.00017971417 -384.77096 0 1212519 -384.77096 -384.77096 -2.4092674e-06 -2.5239498e-05 1.6905612e-05 1.1060841e-06 -384.77096 0 Loop time of 0.404822 on 1 procs for 442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.707149464 -384.770963578 -384.770963578 Force two-norm initial, final = 2.33999 7.43384e-08 Force max component initial, final = 1.59668 3.12334e-08 Final line search alpha, max atom move = 1 3.12334e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36199 | 0.36199 | 0.36199 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079267 | 0.0079267 | 0.0079267 | 0.0 | 1.96 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.13 Other | | 0.03428 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212519 -384.78583 -384.78583 -964.88889 -1096.9265 -682.93749 -1114.8026 -384.78583 0 1212600 -384.83725 -384.83725 -44.03116 27.056292 -125.10312 -34.046651 -384.83725 0 1212700 -384.83755 -384.83755 -2.3723466 -0.50941473 -1.7527081 -4.854917 -384.83755 0 1212800 -384.83756 -384.83756 -1.2902273 -2.1912966 -0.85375304 -0.82563228 -384.83756 0 1212900 -384.83756 -384.83756 7.6927138e-05 0.00108052 -0.0037003974 0.0028506588 -384.83756 0 1213000 -384.83756 -384.83756 -1.1617053e-07 -1.4529051e-07 -1.7950429e-07 -2.3716794e-08 -384.83756 0 1213024 -384.83756 -384.83756 -4.1877143e-10 2.6443573e-09 -1.4892706e-08 1.0992035e-08 -384.83756 0 Loop time of 0.470113 on 1 procs for 505 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785826078 -384.837555362 -384.837555362 Force two-norm initial, final = 2.19264 6.03453e-11 Force max component initial, final = 1.37801 1.83841e-11 Final line search alpha, max atom move = 1 1.83841e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42595 | 0.42595 | 0.42595 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091305 | 0.0091305 | 0.0091305 | 0.0 | 1.94 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.03439 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213024 -384.89483 -384.89483 -716.0086 -843.18491 -318.9978 -985.8431 -384.89483 0 1213100 -384.9602 -384.9602 0.013204966 -47.896623 115.56792 -67.631685 -384.9602 0 1213200 -384.96224 -384.96224 -8.5455149 7.5865691 -29.872887 -3.3502264 -384.96224 0 1213300 -384.96225 -384.96225 0.43052482 0.31479257 0.65152299 0.32525889 -384.96225 0 1213400 -384.96225 -384.96225 -0.02347953 0.00086304977 -0.4039713 0.33266966 -384.96225 0 1213500 -384.96225 -384.96225 0.00028614765 0.00012343144 0.00034450169 0.00039050983 -384.96225 0 1213600 -384.96225 -384.96225 -3.2755297e-08 -1.3573535e-07 -3.1939404e-07 3.5686349e-07 -384.96225 0 1213700 -384.96225 -384.96225 -1.8739954e-09 -1.3858581e-09 -2.6482541e-09 -1.5878739e-09 -384.96225 0 1213715 -384.96225 -384.96225 1.0474932e-09 2.6929659e-09 2.793895e-09 -2.3443813e-09 -384.96225 0 Loop time of 0.641556 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.894833056 -384.962245628 -384.962245628 Force two-norm initial, final = 1.77497 6.76487e-12 Force max component initial, final = 1.21672 3.44803e-12 Final line search alpha, max atom move = 1 3.44803e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58048 | 0.58048 | 0.58048 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 1.99 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.04744 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213715 -385.09121 -385.09121 281.88114 854.5332 209.56371 -218.4535 -385.09121 0 1213800 -385.13662 -385.13662 -30.345626 -33.231734 -102.49402 44.688872 -385.13662 0 1213900 -385.1369 -385.1369 -0.0029195766 -0.0048126054 -0.0019468883 -0.0019992361 -385.1369 0 1214000 -385.1369 -385.1369 -6.0602017e-07 -6.9412311e-07 -6.678932e-07 -4.5604421e-07 -385.1369 0 1214040 -385.1369 -385.1369 9.7043849e-09 3.7159442e-08 -6.1685878e-09 -1.8776994e-09 -385.1369 0 Loop time of 0.292503 on 1 procs for 325 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.091205621 -385.136897842 -385.136897842 Force two-norm initial, final = 1.26948 4.66727e-11 Force max component initial, final = 1.05443 4.58259e-11 Final line search alpha, max atom move = 1 4.58259e-11 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26349 | 0.26349 | 0.26349 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056691 | 0.0056691 | 0.0056691 | 0.0 | 1.94 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.13 Other | | 0.02291 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214040 -385.2714 -385.2714 -1056.6579 -933.04783 -261.31532 -1975.6107 -385.2714 0 1214100 -385.32422 -385.32422 -143.39803 -45.354545 -360.13309 -24.706465 -385.32422 0 1214200 -385.3247 -385.3247 -0.014169334 -0.063419093 -0.010636709 0.0315478 -385.3247 0 1214300 -385.3247 -385.3247 -0.00093992752 -0.00093417281 -0.00058012993 -0.0013054798 -385.3247 0 1214310 -385.3247 -385.3247 0.00026082795 -0.00023637836 0.0012024886 -0.00018362639 -385.3247 0 Loop time of 0.256178 on 1 procs for 270 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.271397442 -385.324698512 -385.324698512 Force two-norm initial, final = 2.7879 1.96397e-06 Force max component initial, final = 2.43856 1.48094e-06 Final line search alpha, max atom move = 1 1.48094e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23228 | 0.23228 | 0.23228 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048656 | 0.0048656 | 0.0048656 | 0.0 | 1.90 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.14 Other | | 0.01862 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 130.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214310 -385.38261 -385.38261 419.83942 2457.9157 89.78383 -1288.1812 -385.38261 0 1214400 -385.4131 -385.4131 -3.5264151 -7.2881299 8.2186656 -11.509781 -385.4131 0 1214500 -385.41317 -385.41317 3.6124303 3.0808141 4.2311742 3.5253026 -385.41317 0 1214600 -385.41317 -385.41317 -1.1392609 -1.3087868 -2.1495548 0.040559023 -385.41317 0 1214700 -385.41317 -385.41317 0.067880279 0.071423294 0.004388038 0.1278295 -385.41317 0 1214800 -385.41317 -385.41317 0.087083143 -0.023667179 0.15229576 0.13262085 -385.41317 0 1214900 -385.41317 -385.41317 0.016993983 0.0088860458 0.039760687 0.0023352172 -385.41317 0 1214933 -385.41317 -385.41317 -0.0092202472 -0.011709048 -0.0041409427 -0.011810751 -385.41317 0 Loop time of 0.55726 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.382609486 -385.413170755 -385.413170755 Force two-norm initial, final = 3.44712 3.08115e-05 Force max component initial, final = 3.02902 1.45933e-05 Final line search alpha, max atom move = 1 1.45933e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50427 | 0.50427 | 0.50427 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 1.95 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.04137 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214933 -385.01181 -385.01181 1164.0979 4897.5422 -631.62302 -773.62555 -385.01181 0 1215000 -385.04697 -385.04697 11.951078 36.269816 -4.5222995 4.1057184 -385.04697 0 1215100 -385.04701 -385.04701 0.063684931 0.85602648 -0.71673036 0.051758676 -385.04701 0 1215200 -385.04701 -385.04701 0.00031963535 0.00049951199 0.00037820466 8.1189412e-05 -385.04701 0 1215300 -385.04701 -385.04701 -2.3692008e-07 3.1135392e-07 -4.4048087e-08 -9.7806608e-07 -385.04701 0 1215393 -385.04701 -385.04701 -2.3150195e-08 -2.3969768e-08 -3.3769513e-08 -1.1711304e-08 -385.04701 0 Loop time of 0.417318 on 1 procs for 460 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.011812064 -385.047009014 -385.047009014 Force two-norm initial, final = 6.16896 5.31526e-11 Force max component initial, final = 6.03374 4.17146e-11 Final line search alpha, max atom move = 1 4.17146e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37722 | 0.37722 | 0.37722 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085592 | 0.0085592 | 0.0085592 | 0.0 | 2.05 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.12 Other | | 0.03097 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215393 -383.65522 -383.65522 1539.1488 7065.6377 -928.71458 -1519.4767 -383.65522 0 1215400 -383.80895 -383.80895 -304.14607 -49.479852 -340.12406 -522.83431 -383.80895 0 1215500 -384.32878 -384.32878 747.4667 568.9282 934.70477 738.76712 -384.32878 0 1215600 -384.41572 -384.41572 14.559464 15.351402 8.5586805 19.76831 -384.41572 0 1215700 -384.41612 -384.41612 2.8541672 5.6453811 1.4806002 1.4365205 -384.41612 0 1215800 -384.41612 -384.41612 -0.0052049601 -0.036732959 0.044058567 -0.022940488 -384.41612 0 1215898 -384.41612 -384.41612 -7.1527836e-06 -2.4192704e-05 2.5556825e-05 -2.2822472e-05 -384.41612 0 Loop time of 0.479689 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.655219653 -384.416123186 -384.416123186 Force two-norm initial, final = 9.02799 5.57007e-08 Force max component initial, final = 8.71345 3.12902e-08 Final line search alpha, max atom move = 1 3.12902e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43395 | 0.43395 | 0.43395 | 0.0 | 90.47 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.09 Comm | 0.0093369 | 0.0093369 | 0.0093369 | 0.0 | 1.95 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.11 Other | | 0.03531 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15300 Ave neighs/atom = 131.897 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215898 -382.15454 -382.15454 4182.884 10624.224 -866.2475 2790.676 -382.15454 0 1215900 -382.21992 -382.21992 43.649627 -598.01951 986.1225 -257.15411 -382.21992 0 1216000 -383.14882 -383.14882 8.4537455 -117.82894 207.8889 -64.69873 -383.14882 0 1216100 -383.15542 -383.15542 -6.7233282 23.181784 -18.554948 -24.796821 -383.15542 0 1216200 -383.15544 -383.15544 -0.10353066 0.17680534 -0.10864161 -0.37875572 -383.15544 0 1216300 -383.15544 -383.15544 -0.016406454 -0.01572195 -0.021021189 -0.012476223 -383.15544 0 1216329 -383.15544 -383.15544 0.00013189567 -0.0019963748 0.0018639685 0.00052809325 -383.15544 0 Loop time of 0.394574 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.15454175 -383.155444103 -383.155444103 Force two-norm initial, final = 13.7965 3.61613e-06 Force max component initial, final = 12.978 2.46676e-06 Final line search alpha, max atom move = 1 2.46676e-06 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35502 | 0.35502 | 0.35502 | 0.0 | 89.98 Neigh | 0.002198 | 0.002198 | 0.002198 | 0.0 | 0.56 Comm | 0.0077596 | 0.0077596 | 0.0077596 | 0.0 | 1.97 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.12 Other | | 0.029 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15244 ave 15244 max 15244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15244 Ave neighs/atom = 131.414 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216329 -381.26394 -381.26394 4172.5757 6956.0308 -1047.464 6609.1601 -381.26394 0 1216400 -382.10202 -382.10202 -35.580585 -27.600532 -53.354118 -25.787104 -382.10202 0 1216500 -382.11002 -382.11002 -31.287267 -2.2967573 -32.901927 -58.663118 -382.11002 0 1216600 -382.11045 -382.11045 2.2362216 2.2236867 2.8743073 1.6106707 -382.11045 0 1216700 -382.1105 -382.1105 -0.51984913 -0.59730148 -0.79060005 -0.17164585 -382.1105 0 1216800 -382.1105 -382.1105 0.0064328906 0.062737176 0.024764458 -0.068202963 -382.1105 0 1216900 -382.1105 -382.1105 0.00015053622 0.0007564054 -0.00086825305 0.00056345632 -382.1105 0 1216995 -382.1105 -382.1105 9.3406197e-07 7.7633281e-07 1.2234024e-06 8.0245075e-07 -382.1105 0 Loop time of 0.647726 on 1 procs for 666 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.26394388 -382.110498261 -382.110498261 Force two-norm initial, final = 12.5259 3.12099e-09 Force max component initial, final = 8.56788 1.52358e-09 Final line search alpha, max atom move = 1 1.52358e-09 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55834 | 0.55834 | 0.55834 | 0.0 | 86.20 Neigh | 0.02289 | 0.02289 | 0.02289 | 0.0 | 3.53 Comm | 0.017415 | 0.017415 | 0.017415 | 0.0 | 2.69 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.13 Other | | 0.04815 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2230 ave 2230 max 2230 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: 15048 ave 15048 max 15048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15048 Ave neighs/atom = 129.724 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216995 -380.99146 -380.99146 3023.5487 3300.1531 -631.30357 6401.7967 -380.99146 0 1217000 -381.31661 -381.31661 -327.15865 -72.759823 412.61215 -1321.3283 -381.31661 0 1217100 -381.6028 -381.6028 -15.203787 -232.03833 0.73972149 185.68725 -381.6028 0 1217200 -381.60515 -381.60515 13.424675 12.084987 17.317807 10.871231 -381.60515 0 1217300 -381.60541 -381.60541 3.1233323 1.1245081 6.5618646 1.6836243 -381.60541 0 1217400 -381.60541 -381.60541 0.14028527 0.21868389 0.13951704 0.062654866 -381.60541 0 1217500 -381.60541 -381.60541 -0.019872734 -0.041311889 -0.00065469237 -0.017651622 -381.60541 0 1217600 -381.60541 -381.60541 -9.6569529e-05 -0.0009509213 0.00015837124 0.00050284147 -381.60541 0 1217700 -381.60541 -381.60541 7.2294542e-08 1.7628462e-07 1.0996367e-07 -6.9364665e-08 -381.60541 0 1217721 -381.60541 -381.60541 2.0042429e-05 2.7357071e-05 1.81601e-05 1.4610115e-05 -381.60541 0 Loop time of 0.704473 on 1 procs for 726 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.991455346 -381.605414193 -381.605414193 Force two-norm initial, final = 9.50761 4.53982e-08 Force max component initial, final = 7.97898 3.45825e-08 Final line search alpha, max atom move = 1 3.45825e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63723 | 0.63723 | 0.63723 | 0.0 | 90.45 Neigh | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.18 Comm | 0.013497 | 0.013497 | 0.013497 | 0.0 | 1.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.12 Other | | 0.05149 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217721 -381.13811 -381.13811 1719.839 1652.4978 -690.35197 4197.3713 -381.13811 0 1217800 -381.41266 -381.41266 -234.31815 -542.11739 129.01397 -289.85102 -381.41266 0 1217900 -381.43226 -381.43226 -11.709275 -24.448793 -1.3765531 -9.3024782 -381.43226 0 1218000 -381.43245 -381.43245 -0.079237624 0.48187079 -2.3905605 1.6709768 -381.43245 0 1218068 -381.43245 -381.43245 -0.020991576 -0.027657917 -0.019273966 -0.016042846 -381.43245 0 Loop time of 0.343171 on 1 procs for 347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.138112807 -381.432453276 -381.432453276 Force two-norm initial, final = 6.04121 6.72245e-05 Force max component initial, final = 5.29601 3.524e-05 Final line search alpha, max atom move = 1 3.524e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29363 | 0.29363 | 0.29363 | 0.0 | 85.56 Neigh | 0.015571 | 0.015571 | 0.015571 | 0.0 | 4.54 Comm | 0.0073538 | 0.0073538 | 0.0073538 | 0.0 | 2.14 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.12 Other | | 0.02614 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218068 -381.1823 -381.1823 940.29858 368.73126 -173.87046 2626.035 -381.1823 0 1218100 -381.26555 -381.26555 -44.505569 -116.29457 -6.647144 -10.574995 -381.26555 0 1218200 -381.27259 -381.27259 9.9144176 8.1125054 8.5217738 13.108974 -381.27259 0 1218300 -381.27286 -381.27286 0.80223052 0.16918788 0.99453363 1.2429701 -381.27286 0 1218400 -381.27286 -381.27286 0.013526286 -0.018592721 0.01799794 0.04117364 -381.27286 0 1218496 -381.27286 -381.27286 5.0717495e-08 1.3108866e-08 6.7727747e-08 7.1315871e-08 -381.27286 0 Loop time of 0.407863 on 1 procs for 428 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.182295979 -381.272862692 -381.272862692 Force two-norm initial, final = 3.5955 3.15277e-10 Force max component initial, final = 3.34081 9.07553e-11 Final line search alpha, max atom move = 1 9.07553e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36369 | 0.36369 | 0.36369 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010055 | 0.010055 | 0.010055 | 0.0 | 2.47 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.14 Other | | 0.03346 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218496 -381.08486 -381.08486 966.3893 417.14363 26.479431 2455.5448 -381.08486 0 1218500 -381.10107 -381.10107 -1315.7379 -482.76054 -3613.8876 149.43431 -381.10107 0 1218600 -381.1417 -381.1417 6.1793396 2.1810377 8.1697952 8.1871858 -381.1417 0 1218700 -381.14179 -381.14179 -0.46750213 1.5865623 0.27555764 -3.2646263 -381.14179 0 1218800 -381.14179 -381.14179 0.0017571178 -0.00039213052 0.0029102609 0.0027532231 -381.14179 0 1218803 -381.14179 -381.14179 -0.0075945253 0.0081160481 -0.028587846 -0.0023117784 -381.14179 0 Loop time of 0.289862 on 1 procs for 307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.08485956 -381.141787103 -381.141787103 Force two-norm initial, final = 3.32992 3.9152e-05 Force max component initial, final = 3.13453 3.6594e-05 Final line search alpha, max atom move = 1 3.6594e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26182 | 0.26182 | 0.26182 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056703 | 0.0056703 | 0.0056703 | 0.0 | 1.96 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.12 Other | | 0.02195 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218803 -381.03011 -381.03011 699.90514 292.77302 195.09085 1611.8515 -381.03011 0 1218900 -381.05621 -381.05621 6.9763183 -6.3608315 12.080783 15.209003 -381.05621 0 1219000 -381.05623 -381.05623 0.81315938 1.3836283 -0.37617856 1.4320284 -381.05623 0 1219100 -381.05623 -381.05623 0.14726322 0.26540751 0.0073798884 0.16900227 -381.05623 0 1219200 -381.05623 -381.05623 0.016423511 -0.010622812 0.035083541 0.024809804 -381.05623 0 1219300 -381.05623 -381.05623 9.8390779e-06 -5.5309113e-07 4.084096e-05 -1.0770636e-05 -381.05623 0 1219382 -381.05623 -381.05623 -6.4218832e-10 -1.1194464e-09 -6.5773673e-09 5.7702487e-09 -381.05623 0 Loop time of 0.553516 on 1 procs for 579 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.030108631 -381.056228222 -381.056228222 Force two-norm initial, final = 2.22484 2.46484e-11 Force max component initial, final = 2.06346 8.43434e-12 Final line search alpha, max atom move = 1 8.43434e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49708 | 0.49708 | 0.49708 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011342 | 0.011342 | 0.011342 | 0.0 | 2.05 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.13 Other | | 0.04428 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219382 -380.98 -380.98 389.46026 253.98117 21.765799 892.6338 -380.98 0 1219400 -380.98844 -380.98844 14.278044 15.836786 33.161831 -6.1644867 -380.98844 0 1219500 -380.98919 -380.98919 -9.2414364 -16.833531 -6.39419 -4.4965883 -380.98919 0 1219600 -380.98919 -380.98919 -0.31172009 0.41206843 -0.56067001 -0.7865587 -380.98919 0 1219700 -380.98919 -380.98919 -0.0116008 -0.034948328 -0.011295542 0.01144147 -380.98919 0 1219800 -380.98919 -380.98919 -4.8428703e-06 -4.5204682e-05 1.4168968e-05 1.6507103e-05 -380.98919 0 1219898 -380.98919 -380.98919 -3.0381167e-09 -4.925891e-09 -6.1771397e-09 1.9886806e-09 -380.98919 0 Loop time of 0.500134 on 1 procs for 516 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.98000138 -380.989193404 -380.989193404 Force two-norm initial, final = 1.26423 1.43479e-11 Force max component initial, final = 1.14487 7.93071e-12 Final line search alpha, max atom move = 1 7.93071e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44938 | 0.44938 | 0.44938 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 2.09 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.13 Other | | 0.03956 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219898 -380.91694 -380.91694 389.65714 343.22585 161.07585 664.66973 -380.91694 0 1219900 -380.91723 -380.91723 -22.611155 -14.427722 70.139091 -123.54483 -380.91723 0 1220000 -380.92234 -380.92234 5.2522807 20.727436 -4.4574657 -0.5131282 -380.92234 0 1220100 -380.92239 -380.92239 -2.7222873 -0.53269271 -4.4308814 -3.2032877 -380.92239 0 1220200 -380.92239 -380.92239 -0.0095651486 -0.046178475 -0.36720126 0.38468429 -380.92239 0 1220300 -380.92239 -380.92239 -0.020364696 -0.018538955 -0.026471522 -0.016083612 -380.92239 0 1220354 -380.92239 -380.92239 -0.012550012 -0.072092841 -0.034191653 0.068634458 -380.92239 0 Loop time of 0.440543 on 1 procs for 456 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.9169442 -380.922392467 -380.922392467 Force two-norm initial, final = 1.00884 0.000136733 Force max component initial, final = 0.85334 9.26265e-05 Final line search alpha, max atom move = 1 9.26265e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39742 | 0.39742 | 0.39742 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086117 | 0.0086117 | 0.0086117 | 0.0 | 1.95 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.12 Other | | 0.03386 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220354 -380.85686 -380.85686 407.43814 472.73082 300.50066 449.08295 -380.85686 0 1220400 -380.85935 -380.85935 -35.962783 -66.605 -45.122554 3.8392052 -380.85935 0 1220500 -380.85964 -380.85964 -0.16744218 0.14509483 -0.037734351 -0.60968702 -380.85964 0 1220600 -380.85964 -380.85964 -0.0051780645 -0.038418287 -0.024865218 0.047749312 -380.85964 0 1220700 -380.85964 -380.85964 -0.000542799 -0.00015591554 0.00085562081 -0.0023281023 -380.85964 0 1220772 -380.85964 -380.85964 -3.712155e-05 -4.2546919e-05 -4.0260475e-05 -2.8557256e-05 -380.85964 0 Loop time of 0.394284 on 1 procs for 418 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.8568556 -380.859643948 -380.859643948 Force two-norm initial, final = 0.926617 8.51803e-08 Force max component initial, final = 0.60746 5.47078e-08 Final line search alpha, max atom move = 1 5.47078e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35451 | 0.35451 | 0.35451 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084791 | 0.0084791 | 0.0084791 | 0.0 | 2.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.12 Other | | 0.03074 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220772 -380.83308 -380.83308 400.91173 655.32006 342.72098 204.69416 -380.83308 0 1220800 -380.8358 -380.8358 6.0524033 0.40610686 8.4049654 9.3461375 -380.8358 0 1220900 -380.83617 -380.83617 -0.45867872 -5.1551942 2.3162241 1.462934 -380.83617 0 1221000 -380.83617 -380.83617 -0.0038934106 -0.0070365364 0.0040573541 -0.0087010495 -380.83617 0 1221100 -380.83617 -380.83617 0.00035195859 0.00038998061 0.0003374353 0.00032845985 -380.83617 0 1221200 -380.83617 -380.83617 -7.2661501e-09 -1.9565766e-08 2.950145e-08 -3.1734134e-08 -380.83617 0 1221268 -380.83617 -380.83617 4.0000047e-09 4.894359e-09 2.9763694e-09 4.1292858e-09 -380.83617 0 Loop time of 0.471822 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.833082674 -380.83616837 -380.83616837 Force two-norm initial, final = 1.00613 9.39338e-12 Force max component initial, final = 0.84278 6.29575e-12 Final line search alpha, max atom move = 1 6.29575e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42461 | 0.42461 | 0.42461 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009342 | 0.009342 | 0.009342 | 0.0 | 1.98 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.12 Other | | 0.0372 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221268 -380.82053 -380.82053 -31.975798 148.0734 270.96303 -514.96382 -380.82053 0 1221300 -380.83094 -380.83094 -7.5857191 -12.546435 3.9385835 -14.149306 -380.83094 0 1221400 -380.83232 -380.83232 -0.9253625 -8.9317695 -3.6045145 9.7601965 -380.83232 0 1221500 -380.83254 -380.83254 4.90374 18.089409 0.40670523 -3.7848941 -380.83254 0 1221600 -380.83265 -380.83265 -1.2535137 1.0618859 -3.9182618 -0.90416524 -380.83265 0 1221700 -380.83266 -380.83266 -0.2039098 1.9714401 -2.2691408 -0.31402867 -380.83266 0 1221800 -380.83266 -380.83266 1.4172045 2.2265519 0.72830581 1.2967557 -380.83266 0 1221900 -380.83266 -380.83266 -0.19475269 -0.28612548 -0.093692827 -0.20443977 -380.83266 0 1222000 -380.83266 -380.83266 0.0078817212 -0.048939301 -0.046549242 0.11913371 -380.83266 0 1222100 -380.83266 -380.83266 -0.088711669 -0.063988507 -0.19235922 -0.0097872766 -380.83266 0 1222200 -380.83266 -380.83266 -0.0031605312 -0.0046748821 -0.0016932715 -0.0031134399 -380.83266 0 1222300 -380.83266 -380.83266 -0.021252966 -0.024271631 -0.025468506 -0.014018762 -380.83266 0 1222400 -380.83266 -380.83266 6.2102819e-05 0.00031029544 -0.00082216514 0.00069817816 -380.83266 0 1222500 -380.83266 -380.83266 1.2624685e-06 5.2468779e-07 2.7126084e-06 5.5010919e-07 -380.83266 0 1222600 -380.83266 -380.83266 2.229243e-06 1.3472302e-06 4.9056545e-06 4.3484424e-07 -380.83266 0 1222700 -380.83266 -380.83266 -8.2434444e-09 -7.9401161e-09 -3.4622492e-09 -1.3327968e-08 -380.83266 0 1222749 -380.83266 -380.83266 6.1272393e-08 6.3458967e-08 4.2944354e-08 7.7413857e-08 -380.83266 0 Loop time of 1.36482 on 1 procs for 1481 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.820528984 -380.832659446 -380.832659446 Force two-norm initial, final = 0.858023 1.44647e-10 Force max component initial, final = 0.662595 9.96669e-11 Final line search alpha, max atom move = 1 9.96669e-11 Iterations, force evaluations = 1481 2962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.226 | 1.226 | 1.226 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027543 | 0.027543 | 0.027543 | 0.0 | 2.02 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.02 Modify | 0.0056045 | 0.0056045 | 0.0056045 | 0.0 | 0.41 Other | | 0.1054 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222749 -380.87551 -380.87551 -818.80029 -326.79437 -123.08265 -2006.5238 -380.87551 0 1222800 -381.02225 -381.02225 443.51035 530.80122 -374.78733 1174.5172 -381.02225 0 1222900 -381.09093 -381.09093 -16.212911 19.401271 -15.877211 -52.162793 -381.09093 0 1223000 -381.09257 -381.09257 4.6283982 5.3568996 -3.3627437 11.891039 -381.09257 0 1223100 -381.09258 -381.09258 -1.1548885 -1.4683851 -0.5245942 -1.4716862 -381.09258 0 1223200 -381.09258 -381.09258 -0.0031133739 -0.0082850542 -0.00069572218 -0.00035934525 -381.09258 0 1223300 -381.09258 -381.09258 -0.0020457166 -0.00152948 -0.0017115103 -0.0028961594 -381.09258 0 1223400 -381.09258 -381.09258 -2.6953254e-06 2.7914845e-06 -5.3037759e-06 -5.5736847e-06 -381.09258 0 1223500 -381.09258 -381.09258 -2.3354175e-07 -5.0912607e-07 4.8709887e-07 -6.7859804e-07 -381.09258 0 1223540 -381.09258 -381.09258 1.2213132e-08 2.9854464e-08 7.7395955e-09 -9.5466453e-10 -381.09258 0 Loop time of 0.778835 on 1 procs for 791 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.875511086 -381.092583979 -381.092583979 Force two-norm initial, final = 2.70021 3.93147e-11 Force max component initial, final = 2.57602 3.79268e-11 Final line search alpha, max atom move = 1 3.79268e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67745 | 0.67745 | 0.67745 | 0.0 | 86.98 Neigh | 0.028224 | 0.028224 | 0.028224 | 0.0 | 3.62 Comm | 0.016024 | 0.016024 | 0.016024 | 0.0 | 2.06 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.12 Other | | 0.05604 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223540 -381.39746 -381.39746 -903.18094 -313.01642 -15.391738 -2381.1347 -381.39746 0 1223600 -381.47102 -381.47102 6.5101969 13.688019 -8.3736396 14.216211 -381.47102 0 1223700 -381.47147 -381.47147 -0.60133259 0.0095125076 0.31797576 -2.1314861 -381.47147 0 1223800 -381.47147 -381.47147 -0.014631283 0.0015838694 -0.069890467 0.024412749 -381.47147 0 1223900 -381.47147 -381.47147 -0.00022470921 -1.4620138e-05 -0.0015065757 0.00084706817 -381.47147 0 1224000 -381.47147 -381.47147 -1.2622593e-07 -3.1592358e-07 1.9478866e-08 -8.223309e-08 -381.47147 0 1224028 -381.47147 -381.47147 3.2927704e-07 6.2187089e-08 3.0803308e-07 6.1761096e-07 -381.47147 0 Loop time of 0.436354 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.397458996 -381.47146897 -381.47146897 Force two-norm initial, final = 3.21468 8.883e-10 Force max component initial, final = 3.03054 7.86016e-10 Final line search alpha, max atom move = 1 7.86016e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39225 | 0.39225 | 0.39225 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086963 | 0.0086963 | 0.0086963 | 0.0 | 1.99 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.12 Other | | 0.03472 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224028 -381.76708 -381.76708 -819.99448 -539.1276 189.23968 -2110.0955 -381.76708 0 1224100 -381.84914 -381.84914 38.612352 14.012862 48.857091 52.967104 -381.84914 0 1224200 -381.8492 -381.8492 -3.1585469 -5.9436736 0.62852963 -4.1604968 -381.8492 0 1224300 -381.8492 -381.8492 -0.90122665 0.094364324 -0.72592958 -2.0721147 -381.8492 0 1224391 -381.8492 -381.8492 0.0061571545 0.0026406179 0.0076294451 0.0082014004 -381.8492 0 Loop time of 0.32777 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.767076927 -381.84919922 -381.84919922 Force two-norm initial, final = 2.95731 1.47252e-05 Force max component initial, final = 2.6779 1.04073e-05 Final line search alpha, max atom move = 1 1.04073e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29585 | 0.29585 | 0.29585 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065196 | 0.0065196 | 0.0065196 | 0.0 | 1.99 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.12 Other | | 0.02497 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14916 ave 14916 max 14916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14916 Ave neighs/atom = 128.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224391 -382.13079 -382.13079 -1428.8136 -2001.3275 -16.384529 -2268.7286 -382.13079 0 1224400 -382.2307 -382.2307 2069.6086 1639.4722 2404.1897 2165.1638 -382.2307 0 1224500 -382.28013 -382.28013 44.02402 1.7553304 69.019031 61.297697 -382.28013 0 1224600 -382.28047 -382.28047 -0.99987387 -2.44762 1.6271728 -2.1791744 -382.28047 0 1224700 -382.28047 -382.28047 -0.45300117 0.37298732 0.12000003 -1.8519909 -382.28047 0 1224800 -382.28047 -382.28047 -7.602142e-05 -0.0077290918 0.0096922511 -0.0021912236 -382.28047 0 1224858 -382.28047 -382.28047 0.00240096 0.0022205162 0.0031042615 0.0018781023 -382.28047 0 Loop time of 0.426488 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.130786677 -382.280471048 -382.280471048 Force two-norm initial, final = 3.98573 5.40165e-06 Force max component initial, final = 2.87153 3.90283e-06 Final line search alpha, max atom move = 1 3.90283e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38475 | 0.38475 | 0.38475 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085979 | 0.0085979 | 0.0085979 | 0.0 | 2.02 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.03254 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14968 ave 14968 max 14968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14968 Ave neighs/atom = 129.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224858 -382.62491 -382.62491 -1101.3414 -1420.2074 292.82131 -2176.6381 -382.62491 0 1224900 -382.84267 -382.84267 -1714.0807 -413.95843 -2527.1632 -2201.1204 -382.84267 0 1225000 -383.02818 -383.02818 126.98971 65.551441 98.389093 217.02861 -383.02818 0 1225100 -383.03097 -383.03097 26.202855 22.099095 43.33737 13.1721 -383.03097 0 1225200 -383.03101 -383.03101 0.74956184 2.7790788 2.1907777 -2.7211709 -383.03101 0 1225300 -383.03101 -383.03101 0.0058317953 -0.033509817 -0.024639056 0.075644259 -383.03101 0 1225400 -383.03101 -383.03101 0.033176925 0.016787909 0.012390199 0.070352667 -383.03101 0 1225500 -383.03101 -383.03101 0.027552581 0.044051389 0.043670091 -0.0050637363 -383.03101 0 1225600 -383.03101 -383.03101 -0.00045588913 -0.00074448559 0.0012688923 -0.0018920741 -383.03101 0 1225700 -383.03101 -383.03101 -3.8467686e-08 -1.9738054e-08 1.1334647e-07 -2.0901148e-07 -383.03101 0 1225790 -383.03101 -383.03101 8.5691229e-09 1.1514133e-08 9.2072829e-10 1.3272507e-08 -383.03101 0 Loop time of 0.898196 on 1 procs for 932 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.624905539 -383.031012679 -383.031012679 Force two-norm initial, final = 3.45323 2.3007e-11 Force max component initial, final = 2.73728 1.67532e-11 Final line search alpha, max atom move = 1 1.67532e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81464 | 0.81464 | 0.81464 | 0.0 | 90.70 Neigh | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Comm | 0.017255 | 0.017255 | 0.017255 | 0.0 | 1.92 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.11 Other | | 0.06467 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 15280 ave 15280 max 15280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15280 Ave neighs/atom = 131.724 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225790 -383.66063 -383.66063 -1966.2864 -3035.6555 11.475332 -2874.6789 -383.66063 0 1225800 -383.91143 -383.91143 -2239.3535 -2077.2264 -3991.603 -649.23106 -383.91143 0 1225900 -384.0207 -384.0207 2.307668 25.078387 19.536482 -37.691865 -384.0207 0 1226000 -384.02287 -384.02287 -5.8170473 5.8189573 -18.44628 -4.8238194 -384.02287 0 1226100 -384.02287 -384.02287 -0.0121608 -0.1650973 0.039528769 0.089086135 -384.02287 0 1226200 -384.02287 -384.02287 9.1847749e-05 -0.0011873016 1.9833107e-05 0.0014430117 -384.02287 0 1226300 -384.02287 -384.02287 -1.9164804e-08 -4.0048485e-07 1.0548748e-06 -7.118844e-07 -384.02287 0 1226400 -384.02287 -384.02287 1.0012449e-07 1.4199199e-07 6.9422654e-08 8.8958834e-08 -384.02287 0 1226441 -384.02287 -384.02287 -5.2569385e-10 -1.0744117e-09 -2.1523727e-09 1.6497028e-09 -384.02287 0 Loop time of 0.620566 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.66063444 -384.022869895 -384.022869895 Force two-norm initial, final = 5.3922 4.21615e-12 Force max component initial, final = 3.76696 2.64979e-12 Final line search alpha, max atom move = 1 2.64979e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54389 | 0.54389 | 0.54389 | 0.0 | 87.64 Neigh | 0.018528 | 0.018528 | 0.018528 | 0.0 | 2.99 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 2.08 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.04444 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 15460 ave 15460 max 15460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15460 Ave neighs/atom = 133.276 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226441 -384.76824 -384.76824 -2018.6099 -3549.0286 93.236089 -2600.037 -384.76824 0 1226500 -385.12116 -385.12116 -204.34732 -6.1146474 -291.37077 -315.55655 -385.12116 0 1226600 -385.1319 -385.1319 -0.0761606 0.90722911 -0.57623042 -0.5594805 -385.1319 0 1226700 -385.13194 -385.13194 -0.13828044 -0.10420543 -0.11428867 -0.19634722 -385.13194 0 1226800 -385.13194 -385.13194 -1.2410694e-05 -2.3293546e-05 -9.6035906e-06 -4.3349442e-06 -385.13194 0 1226900 -385.13194 -385.13194 6.6221248e-09 7.734788e-09 3.8986583e-09 8.2329282e-09 -385.13194 0 1226912 -385.13194 -385.13194 4.9925531e-09 5.1641197e-09 7.4875844e-09 2.3259552e-09 -385.13194 0 Loop time of 0.468817 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.768242975 -385.131944678 -385.131944678 Force two-norm initial, final = 5.58521 1.24689e-11 Force max component initial, final = 4.37108 9.1501e-12 Final line search alpha, max atom move = 1 9.1501e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4219 | 0.4219 | 0.4219 | 0.0 | 89.99 Neigh | 0.0049293 | 0.0049293 | 0.0049293 | 0.0 | 1.05 Comm | 0.0088098 | 0.0088098 | 0.0088098 | 0.0 | 1.88 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.11 Other | | 0.03257 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15280 ave 15280 max 15280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15280 Ave neighs/atom = 131.724 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226912 -385.73738 -385.73738 -952.77988 -2445.4754 318.959 -731.82328 -385.73738 0 1227000 -385.82965 -385.82965 -62.21043 -109.14197 -8.2829194 -69.206402 -385.82965 0 1227100 -385.83085 -385.83085 0.10701043 0.18735134 -0.42693218 0.56061212 -385.83085 0 1227200 -385.83086 -385.83086 0.0015609223 0.016368826 -0.012519289 0.00083322974 -385.83086 0 1227300 -385.83086 -385.83086 3.5820409e-07 4.4740969e-07 1.132779e-07 5.1392466e-07 -385.83086 0 1227311 -385.83086 -385.83086 8.6046931e-08 -7.384642e-08 3.3008201e-07 1.9052074e-09 -385.83086 0 Loop time of 0.374244 on 1 procs for 399 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.737379185 -385.83085504 -385.83085504 Force two-norm initial, final = 3.25833 4.48949e-10 Force max component initial, final = 2.99114 4.02079e-10 Final line search alpha, max atom move = 1 4.02079e-10 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33964 | 0.33964 | 0.33964 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072484 | 0.0072484 | 0.0072484 | 0.0 | 1.94 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.12 Other | | 0.02683 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227311 -386.1684 -386.1684 -1735.7224 -2852.5382 -800.64381 -1553.9852 -386.1684 0 1227400 -386.25923 -386.25923 36.840784 -40.588243 -63.532975 214.64357 -386.25923 0 1227500 -386.25993 -386.25993 11.497374 -0.74737918 34.956505 0.28299636 -386.25993 0 1227600 -386.25995 -386.25995 -0.12643766 -0.21512156 -0.17014102 0.0059495946 -386.25995 0 1227700 -386.25995 -386.25995 0.00025731038 0.00035131421 -0.00044946411 0.00087008103 -386.25995 0 1227791 -386.25995 -386.25995 -5.2778405e-06 -8.3726251e-06 -4.1213905e-06 -3.339506e-06 -386.25995 0 Loop time of 0.442418 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.168399051 -386.259945561 -386.259945561 Force two-norm initial, final = 4.17679 1.21465e-08 Force max component initial, final = 3.47995 1.01988e-08 Final line search alpha, max atom move = 1 1.01988e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40034 | 0.40034 | 0.40034 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085561 | 0.0085561 | 0.0085561 | 0.0 | 1.93 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.03292 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 15336 ave 15336 max 15336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15336 Ave neighs/atom = 132.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227791 -386.53395 -386.53395 -2211.4054 -2985.8425 -1679.6735 -1968.7003 -386.53395 0 1227800 -386.63401 -386.63401 1658.4644 1328.2818 1987.7962 1659.3151 -386.63401 0 1227900 -386.65724 -386.65724 3.9500555 0.69798632 10.099869 1.0523112 -386.65724 0 1228000 -386.65725 -386.65725 0.2088018 -0.5413565 -0.70860919 1.8763711 -386.65725 0 1228100 -386.65725 -386.65725 -0.17739926 -0.28355171 0.19891442 -0.44756048 -386.65725 0 1228200 -386.65725 -386.65725 -0.00014898334 -0.00042363849 -0.0011524849 0.0011291733 -386.65725 0 1228300 -386.65725 -386.65725 -4.0604512e-08 -8.2677962e-09 -5.6831346e-08 -5.6714395e-08 -386.65725 0 1228343 -386.65725 -386.65725 4.8468686e-10 -3.7709514e-10 5.8443676e-10 1.246719e-09 -386.65725 0 Loop time of 0.519229 on 1 procs for 552 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.533948052 -386.657254224 -386.657254224 Force two-norm initial, final = 4.93078 2.59028e-12 Force max component initial, final = 3.62991 1.51403e-12 Final line search alpha, max atom move = 1 1.51403e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47146 | 0.47146 | 0.47146 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098817 | 0.0098817 | 0.0098817 | 0.0 | 1.90 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.11 Other | | 0.03719 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228343 -386.93166 -386.93166 -2462.2845 -2461.6885 -1988.9416 -2936.2233 -386.93166 0 1228400 -387.11468 -387.11468 205.22763 294.8283 200.19858 120.656 -387.11468 0 1228500 -387.11777 -387.11777 0.93887814 0.49767518 -2.6210031 4.9399623 -387.11777 0 1228600 -387.11777 -387.11777 -0.010733504 -0.0083203532 -0.010829267 -0.013050892 -387.11777 0 1228700 -387.11777 -387.11777 2.2373043e-06 -0.00036188398 -0.00012106785 0.00048966375 -387.11777 0 1228786 -387.11777 -387.11777 1.1754193e-09 1.9004485e-09 1.9521402e-09 -3.263308e-10 -387.11777 0 Loop time of 0.423166 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.931658725 -387.11776992 -387.11776992 Force two-norm initial, final = 5.35885 6.08737e-12 Force max component initial, final = 3.55685 2.34982e-12 Final line search alpha, max atom move = 1 2.34982e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38442 | 0.38442 | 0.38442 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080352 | 0.0080352 | 0.0080352 | 0.0 | 1.90 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.12 Other | | 0.03012 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228786 -387.52329 -387.52329 -3274.4166 -2979.3666 -2299.4142 -4544.4691 -387.52329 0 1228800 -387.84534 -387.84534 -1014.2639 -1061.2663 -988.21828 -993.30709 -387.84534 0 1228900 -387.91423 -387.91423 -53.654431 -66.320888 -30.01162 -64.630787 -387.91423 0 1229000 -387.91474 -387.91474 0.70548227 0.64438296 0.68264617 0.78941767 -387.91474 0 1229100 -387.91474 -387.91474 0.01556877 -0.046736303 -0.021828785 0.1152714 -387.91474 0 1229200 -387.91474 -387.91474 0.0030374362 0.003807709 0.0024009505 0.002903649 -387.91474 0 1229300 -387.91474 -387.91474 4.6403395e-07 -4.495017e-07 1.3250104e-06 5.1659316e-07 -387.91474 0 1229310 -387.91474 -387.91474 1.2932023e-08 2.1162213e-07 -1.1670643e-07 -5.6119629e-08 -387.91474 0 Loop time of 0.510485 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.523285347 -387.914744172 -387.914744172 Force two-norm initial, final = 7.24767 3.10293e-10 Force max component initial, final = 5.47626 2.53158e-10 Final line search alpha, max atom move = 1 2.53158e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44636 | 0.44636 | 0.44636 | 0.0 | 87.44 Neigh | 0.008678 | 0.008678 | 0.008678 | 0.0 | 1.70 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 3.64 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.12 Other | | 0.03612 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229310 -388.56295 -388.56295 -2872.2561 -2071.6926 -2810.9363 -3734.1396 -388.56295 0 1229400 -388.95091 -388.95091 56.208862 27.393479 50.093321 91.139788 -388.95091 0 1229500 -388.95326 -388.95326 0.60170347 2.816549 -1.5621636 0.55072506 -388.95326 0 1229600 -388.95326 -388.95326 1.2458429 1.608486 1.3121521 0.81689059 -388.95326 0 1229700 -388.95326 -388.95326 -0.059529153 -0.089586271 -0.17640207 0.087400877 -388.95326 0 1229800 -388.95326 -388.95326 -0.11263702 -0.051904976 -0.33910675 0.053100655 -388.95326 0 1229900 -388.95326 -388.95326 -0.055327847 -0.082574545 -0.036210209 -0.047198787 -388.95326 0 1230000 -388.95326 -388.95326 -0.026381952 -0.04396225 -0.02093154 -0.014252066 -388.95326 0 1230100 -388.95326 -388.95326 -2.5492673e-09 -3.9374525e-09 -5.611707e-10 -3.1491785e-09 -388.95326 0 1230135 -388.95326 -388.95326 -9.7840514e-11 -2.7537356e-10 6.8757694e-10 -7.0572492e-10 -388.95326 0 Loop time of 0.798249 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.562946176 -388.953263041 -388.953263041 Force two-norm initial, final = 6.28614 1.64146e-12 Force max component initial, final = 4.46529 8.44602e-13 Final line search alpha, max atom move = 1 8.44602e-13 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72456 | 0.72456 | 0.72456 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 1.89 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.12 Other | | 0.05752 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230135 -389.17006 -389.17006 -381.9021 297.18865 -840.78665 -602.10831 -389.17006 0 1230200 -389.27307 -389.27307 41.971029 16.983212 59.500738 49.429137 -389.27307 0 1230300 -389.2734 -389.2734 0.11227297 0.12109444 0.094622584 0.12110189 -389.2734 0 1230400 -389.2734 -389.2734 0.00053506011 -0.0096368829 0.0037521069 0.0074899563 -389.2734 0 1230500 -389.2734 -389.2734 -1.7147162e-05 -0.0001465804 -7.5018937e-05 0.00017015785 -389.2734 0 1230600 -389.2734 -389.2734 -8.2268262e-11 -5.602901e-09 3.5564583e-11 5.3205316e-09 -389.2734 0 1230624 -389.2734 -389.2734 -6.3251275e-10 -4.7639619e-10 -8.1355077e-10 -6.0759129e-10 -389.2734 0 Loop time of 0.472542 on 1 procs for 489 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170060101 -389.273402638 -389.273402638 Force two-norm initial, final = 1.63134 1.95874e-12 Force max component initial, final = 1.00075 9.68061e-13 Final line search alpha, max atom move = 1 9.68061e-13 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42929 | 0.42929 | 0.42929 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008816 | 0.008816 | 0.008816 | 0.0 | 1.87 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.13 Other | | 0.03372 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230624 -388.42787 -388.42787 2271.3115 1716.0785 2787.8677 2309.9882 -388.42787 0 1230700 -388.56002 -388.56002 -2.9636473 -1.9198575 -1.9063327 -5.0647517 -388.56002 0 1230800 -388.56002 -388.56002 -1.1237645 -2.6305327 -0.055016125 -0.68574476 -388.56002 0 1230900 -388.56002 -388.56002 -1.0554219 -1.7275307 -1.4175731 -0.02116174 -388.56002 0 1231000 -388.56002 -388.56002 1.0183718 0.068343579 0.31940593 2.667366 -388.56002 0 1231100 -388.56002 -388.56002 -0.15567499 -0.1445862 -0.41765463 0.09521585 -388.56002 0 1231200 -388.56002 -388.56002 -0.12475418 -0.19975221 -0.14198643 -0.032523913 -388.56002 0 1231300 -388.56002 -388.56002 -0.046665045 -0.05185958 -0.018288752 -0.069846804 -388.56002 0 1231400 -388.56002 -388.56002 1.8386549e-07 9.9011184e-07 2.3939717e-06 -2.8324871e-06 -388.56002 0 1231414 -388.56002 -388.56002 1.3937158e-07 5.785583e-07 -1.1640631e-07 -4.4037235e-08 -388.56002 0 Loop time of 0.741104 on 1 procs for 790 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.427866389 -388.560024165 -388.560024165 Force two-norm initial, final = 4.90544 7.8587e-10 Force max component initial, final = 3.31527 6.89926e-10 Final line search alpha, max atom move = 1 6.89926e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67257 | 0.67257 | 0.67257 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013921 | 0.013921 | 0.013921 | 0.0 | 1.88 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.12 Other | | 0.05357 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231414 -386.7308 -386.7308 5474.5641 5491.7795 5902.7671 5029.1458 -386.7308 0 1231500 -387.10711 -387.10711 -8.9684368 87.709143 -31.038678 -83.575775 -387.10711 0 1231600 -387.10722 -387.10722 0.2649766 0.25690847 0.54514788 -0.0071265482 -387.10722 0 1231700 -387.10722 -387.10722 -8.3001332e-07 2.0386951e-06 -1.9887648e-05 1.5358913e-05 -387.10722 0 1231800 -387.10722 -387.10722 -1.5722833e-09 -1.337245e-09 -3.4229679e-09 4.336316e-11 -387.10722 0 1231890 -387.10722 -387.10722 -2.898093e-09 -1.8084082e-09 -1.7790246e-09 -5.106846e-09 -387.10722 0 Loop time of 0.469651 on 1 procs for 476 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.730800452 -387.107217985 -387.107217985 Force two-norm initial, final = 11.4947 7.1742e-12 Force max component initial, final = 7.03417 6.09357e-12 Final line search alpha, max atom move = 1 6.09357e-12 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41601 | 0.41601 | 0.41601 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087483 | 0.0087483 | 0.0087483 | 0.0 | 1.86 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.11 Other | | 0.0443 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15744 ave 15744 max 15744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15744 Ave neighs/atom = 135.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231890 -384.97201 -384.97201 7386.4718 5947.6723 7780.8618 8430.8813 -384.97201 0 1231900 -385.43323 -385.43323 1101.6797 1240.6648 3942.9129 -1878.5387 -385.43323 0 1232000 -385.71426 -385.71426 1.8370695 28.392643 -27.118271 4.2368366 -385.71426 0 1232100 -385.71476 -385.71476 24.531537 16.121458 29.568128 27.905026 -385.71476 0 1232200 -385.71477 -385.71477 0.55641399 0.39369379 1.1903149 0.085233229 -385.71477 0 1232300 -385.71477 -385.71477 0.080845454 0.5956206 0.11988525 -0.47296949 -385.71477 0 1232400 -385.71477 -385.71477 0.0036319485 0.0075482388 0.0051601815 -0.0018125749 -385.71477 0 1232500 -385.71477 -385.71477 0.00019295425 0.00012748569 0.0001054905 0.00034588654 -385.71477 0 1232600 -385.71477 -385.71477 -1.6617094e-08 6.6647063e-07 -2.6808777e-07 -4.4823415e-07 -385.71477 0 1232700 -385.71477 -385.71477 -1.0603171e-08 7.6367065e-10 -1.3502266e-08 -1.9070918e-08 -385.71477 0 1232705 -385.71477 -385.71477 5.7035493e-09 1.1489852e-08 -4.3652469e-09 9.9860425e-09 -385.71477 0 Loop time of 0.785887 on 1 procs for 815 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.972006157 -385.714771065 -385.714771065 Force two-norm initial, final = 15.7203 1.95586e-11 Force max component initial, final = 10.102 1.39204e-11 Final line search alpha, max atom move = 1 1.39204e-11 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71104 | 0.71104 | 0.71104 | 0.0 | 90.48 Neigh | 0.0021384 | 0.0021384 | 0.0021384 | 0.0 | 0.27 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 1.88 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.11 Other | | 0.05687 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232705 -384.18565 -384.18565 7040.1078 5951.7173 7096.0688 8072.5371 -384.18565 0 1232800 -384.67748 -384.67748 -679.99196 -671.81333 -666.51016 -701.65238 -384.67748 0 1232900 -384.68198 -384.68198 1.888042 -3.3978538 -0.60393139 9.665911 -384.68198 0 1233000 -384.68198 -384.68198 1.2538667 1.6109491 1.0624207 1.0882303 -384.68198 0 1233100 -384.68198 -384.68198 -0.27418286 -0.26178989 -0.29759476 -0.26316393 -384.68198 0 1233175 -384.68198 -384.68198 0.00035407795 0.0007588973 0.000157819 0.00014551756 -384.68198 0 Loop time of 0.454138 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.185646479 -384.681984633 -384.681984633 Force two-norm initial, final = 15.0597 1.05221e-06 Force max component initial, final = 9.76921 9.25385e-07 Final line search alpha, max atom move = 1 9.25385e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39821 | 0.39821 | 0.39821 | 0.0 | 87.68 Neigh | 0.013736 | 0.013736 | 0.013736 | 0.0 | 3.02 Comm | 0.0092652 | 0.0092652 | 0.0092652 | 0.0 | 2.04 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.03231 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233175 -383.58113 -383.58113 4992.2418 4405.5025 4248.5885 6322.6345 -383.58113 0 1233200 -383.83515 -383.83515 -1337.7934 -1859.4369 -860.88145 -1293.0617 -383.83515 0 1233300 -383.96127 -383.96127 1468.4696 1368.8899 1103.0193 1933.4996 -383.96127 0 1233400 -384.07851 -384.07851 68.669102 214.64279 272.54135 -281.17683 -384.07851 0 1233500 -384.08372 -384.08372 18.479722 64.693257 28.635997 -37.890089 -384.08372 0 1233600 -384.0839 -384.0839 -0.70902892 -0.36553916 -0.97835269 -0.78319491 -384.0839 0 1233700 -384.0839 -384.0839 -0.19119137 -0.36307473 -0.22634226 0.015842884 -384.0839 0 1233800 -384.0839 -384.0839 -0.33890242 -0.26060282 0.078538117 -0.83464256 -384.0839 0 1233900 -384.0839 -384.0839 0.39379507 0.27981173 0.42962474 0.47194873 -384.0839 0 1234000 -384.0839 -384.0839 -0.00013182603 -6.941141e-05 -5.3130605e-05 -0.00027293606 -384.0839 0 1234100 -384.0839 -384.0839 7.0247969e-06 9.4814915e-06 6.4447719e-06 5.1481274e-06 -384.0839 0 1234200 -384.0839 -384.0839 -5.0306532e-09 -3.2980555e-08 3.5293145e-08 -1.7404549e-08 -384.0839 0 1234294 -384.0839 -384.0839 1.0881465e-08 4.9227671e-09 9.5208781e-09 1.8200749e-08 -384.0839 0 Loop time of 1.04563 on 1 procs for 1119 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.581125247 -384.083896145 -384.083896145 Force two-norm initial, final = 10.9213 2.61983e-11 Force max component initial, final = 7.72398 2.22319e-11 Final line search alpha, max atom move = 1 2.22319e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94236 | 0.94236 | 0.94236 | 0.0 | 90.12 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.04 Comm | 0.022402 | 0.022402 | 0.022402 | 0.0 | 2.14 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.12 Other | | 0.07901 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234294 -383.43163 -383.43163 2770.102 1553.3653 1925.3063 4831.6344 -383.43163 0 1234300 -383.51128 -383.51128 -459.96529 -534.02022 -370.21343 -475.66222 -383.51128 0 1234400 -383.65143 -383.65143 -11.870516 34.536515 -81.177359 11.029296 -383.65143 0 1234500 -383.65283 -383.65283 -0.29551609 0.62476641 -0.14157288 -1.3697418 -383.65283 0 1234600 -383.65283 -383.65283 -0.21118805 -0.93186764 0.24433059 0.053972882 -383.65283 0 1234700 -383.65283 -383.65283 -0.024945893 0.059237155 -0.11014939 -0.023925441 -383.65283 0 1234800 -383.65283 -383.65283 0.00012853424 -0.00030405356 0.0012314869 -0.00054183065 -383.65283 0 1234856 -383.65283 -383.65283 -0.004265903 -0.0042147501 -0.0022762776 -0.0063066813 -383.65283 0 Loop time of 0.518781 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.431628032 -383.652827116 -383.652827116 Force two-norm initial, final = 6.8263 9.91001e-06 Force max component initial, final = 5.97997 7.79404e-06 Final line search alpha, max atom move = 1 7.79404e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46686 | 0.46686 | 0.46686 | 0.0 | 89.99 Neigh | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 0.45 Comm | 0.010226 | 0.010226 | 0.010226 | 0.0 | 1.97 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.11 Other | | 0.03861 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15020 ave 15020 max 15020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15020 Ave neighs/atom = 129.483 Neighbor list builds = 6 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234856 -383.60575 -383.60575 250.27921 -76.957969 211.61512 616.18048 -383.60575 0 1234900 -383.60809 -383.60809 -29.839769 -16.119174 -7.775826 -65.624309 -383.60809 0 1235000 -383.60836 -383.60836 4.1352632 3.9070863 11.182996 -2.6842928 -383.60836 0 1235100 -383.60837 -383.60837 0.039618466 0.53323143 -0.31074547 -0.10363056 -383.60837 0 1235200 -383.60837 -383.60837 -0.0015216518 -0.0048356543 0.0020971502 -0.0018264513 -383.60837 0 1235300 -383.60837 -383.60837 4.5723916e-07 5.7021165e-07 4.8598523e-07 3.155206e-07 -383.60837 0 1235384 -383.60837 -383.60837 -6.380858e-10 8.0822157e-11 -8.4786323e-11 -1.9102932e-09 -383.60837 0 Loop time of 0.487954 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.605754497 -383.608367498 -383.608367498 Force two-norm initial, final = 0.840721 4.06175e-12 Force max component initial, final = 0.766574 2.37588e-12 Final line search alpha, max atom move = 1 2.37588e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44164 | 0.44164 | 0.44164 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095496 | 0.0095496 | 0.0095496 | 0.0 | 1.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.14 Other | | 0.03601 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 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: 15008 ave 15008 max 15008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15008 Ave neighs/atom = 129.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235384 -382.91916 -382.91916 3051.0181 2690.0865 1558.8832 4904.0846 -382.91916 0 1235400 -383.0268 -383.0268 255.05485 8.4193041 161.73946 595.00578 -383.0268 0 1235500 -383.11719 -383.11719 23.813972 -26.974827 42.40045 56.016295 -383.11719 0 1235600 -383.11974 -383.11974 12.02133 23.652828 35.270518 -22.859354 -383.11974 0 1235700 -383.11986 -383.11986 4.0887771 2.2828865 1.9874615 7.9959834 -383.11986 0 1235800 -383.11986 -383.11986 -0.078843821 0.056217536 -0.2761753 -0.016573698 -383.11986 0 1235900 -383.11986 -383.11986 -6.5362642e-05 -5.9564137e-05 -6.5116963e-05 -7.1406825e-05 -383.11986 0 1236000 -383.11986 -383.11986 -3.9096807e-06 -6.1107622e-06 -5.3180255e-07 -5.0864773e-06 -383.11986 0 1236038 -383.11986 -383.11986 -3.9157735e-07 -2.2205789e-07 -3.0037594e-07 -6.5229823e-07 -383.11986 0 Loop time of 0.63114 on 1 procs for 654 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.919162311 -383.119863578 -383.119863578 Force two-norm initial, final = 7.29782 9.44717e-10 Force max component initial, final = 6.10332 8.11035e-10 Final line search alpha, max atom move = 1 8.11035e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54457 | 0.54457 | 0.54457 | 0.0 | 86.28 Neigh | 0.02727 | 0.02727 | 0.02727 | 0.0 | 4.32 Comm | 0.013255 | 0.013255 | 0.013255 | 0.0 | 2.10 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.11 Other | | 0.0452 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236038 -382.28164 -382.28164 2887.9281 3696.7075 906.10085 4060.9758 -382.28164 0 1236100 -382.48264 -382.48264 107.41207 207.86045 21.584798 92.790963 -382.48264 0 1236200 -382.49025 -382.49025 -29.047538 -20.476572 -31.262253 -35.403789 -382.49025 0 1236300 -382.49069 -382.49069 -7.5807095 -1.0099273 -15.092724 -6.6394774 -382.49069 0 1236400 -382.49069 -382.49069 -0.00051787767 0.00058607426 0.0010041833 -0.0031438905 -382.49069 0 1236500 -382.49069 -382.49069 -4.108956e-05 0.00012533656 -0.00015124597 -9.7359269e-05 -382.49069 0 1236600 -382.49069 -382.49069 7.0690177e-08 8.6480292e-08 -4.5683413e-08 1.7127365e-07 -382.49069 0 1236700 -382.49069 -382.49069 -7.2560602e-09 1.2307696e-08 -1.9099963e-08 -1.4975913e-08 -382.49069 0 1236746 -382.49069 -382.49069 -1.9595419e-09 -3.8892395e-09 2.6925411e-10 -2.2586404e-09 -382.49069 0 Loop time of 0.686006 on 1 procs for 708 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.281641098 -382.490691502 -382.490691502 Force two-norm initial, final = 7.08638 6.1778e-12 Force max component initial, final = 5.08743 4.90145e-12 Final line search alpha, max atom move = 1 4.90145e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61305 | 0.61305 | 0.61305 | 0.0 | 89.37 Neigh | 0.0093913 | 0.0093913 | 0.0093913 | 0.0 | 1.37 Comm | 0.013472 | 0.013472 | 0.013472 | 0.0 | 1.96 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.11 Other | | 0.0492 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 15016 ave 15016 max 15016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15016 Ave neighs/atom = 129.448 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236746 -381.44168 -381.44168 2775.3369 3926.1966 312.34581 4087.4682 -381.44168 0 1236800 -381.69902 -381.69902 -120.93345 -144.73774 -105.98078 -112.08182 -381.69902 0 1236900 -381.71607 -381.71607 -40.70039 -53.275146 -49.175882 -19.650141 -381.71607 0 1237000 -381.71613 -381.71613 -0.08783943 0.27383111 0.029838702 -0.5671881 -381.71613 0 1237100 -381.71613 -381.71613 -0.00051600919 -0.00056427018 -0.00061279954 -0.00037095784 -381.71613 0 1237200 -381.71613 -381.71613 -3.7186608e-08 -5.2333283e-08 3.6892473e-08 -9.6119015e-08 -381.71613 0 1237280 -381.71613 -381.71613 2.5207912e-09 3.5286961e-09 1.8636409e-09 2.1700367e-09 -381.71613 0 Loop time of 0.486335 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.441684735 -381.716127052 -381.716127052 Force two-norm initial, final = 7.39386 6.85473e-12 Force max component initial, final = 5.15152 4.47093e-12 Final line search alpha, max atom move = 1 4.47093e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43892 | 0.43892 | 0.43892 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009757 | 0.009757 | 0.009757 | 0.0 | 2.01 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.13 Other | | 0.03695 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2230 ave 2230 max 2230 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237280 -380.64759 -380.64759 2335.046 3007.4515 -71.465502 4069.1521 -380.64759 0 1237300 -380.89799 -380.89799 364.22462 547.82846 548.75919 -3.9137857 -380.89799 0 1237400 -380.94261 -380.94261 -64.967587 44.380253 -74.438621 -164.84439 -380.94261 0 1237500 -380.94378 -380.94378 4.0685893 3.1689825 -8.1940981 17.230884 -380.94378 0 1237600 -380.94383 -380.94383 1.3018589 3.9546502 1.0783906 -1.1274642 -380.94383 0 1237700 -380.94383 -380.94383 0.11906875 -0.13076452 0.55910511 -0.07113434 -380.94383 0 1237800 -380.94383 -380.94383 0.0029064498 0.0016244525 0.0057171923 0.0013777046 -380.94383 0 1237832 -380.94383 -380.94383 -0.00011834508 -0.00013554986 -0.00013070479 -8.8780599e-05 -380.94383 0 Loop time of 0.531624 on 1 procs for 552 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.64759352 -380.943830901 -380.943830901 Force two-norm initial, final = 6.83068 3.39911e-07 Force max component initial, final = 5.15838 1.72739e-07 Final line search alpha, max atom move = 1 1.72739e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45527 | 0.45527 | 0.45527 | 0.0 | 85.64 Neigh | 0.025108 | 0.025108 | 0.025108 | 0.0 | 4.72 Comm | 0.011629 | 0.011629 | 0.011629 | 0.0 | 2.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.12 Other | | 0.03884 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237832 -380.06363 -380.06363 2148.1084 2774.4201 -192.52345 3862.4286 -380.06363 0 1237900 -380.34005 -380.34005 -29.055196 35.363213 49.177501 -171.7063 -380.34005 0 1238000 -380.34908 -380.34908 -6.591732 2.6604602 -19.759055 -2.6766015 -380.34908 0 1238100 -380.3493 -380.3493 -0.83404329 -1.1458273 0.1323511 -1.4886537 -380.3493 0 1238200 -380.34931 -380.34931 0.3070373 0.2461797 0.26098999 0.41394222 -380.34931 0 1238300 -380.34931 -380.34931 0.00010152917 0.0090808655 -0.0043956258 -0.0043806521 -380.34931 0 1238400 -380.34931 -380.34931 -7.4911336e-05 -4.2076603e-05 -7.9666292e-05 -0.00010299111 -380.34931 0 1238500 -380.34931 -380.34931 1.8600763e-08 3.109831e-07 -7.7793052e-07 5.227497e-07 -380.34931 0 1238600 -380.34931 -380.34931 -1.803609e-08 2.2938159e-08 -5.3713307e-08 -2.3333121e-08 -380.34931 0 1238684 -380.34931 -380.34931 -1.6112648e-08 -1.6110197e-08 -1.318667e-08 -1.9041076e-08 -380.34931 0 Loop time of 0.788576 on 1 procs for 852 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.06362531 -380.349307002 -380.349307002 Force two-norm initial, final = 6.56573 4.20245e-11 Force max component initial, final = 4.92239 2.42913e-11 Final line search alpha, max atom move = 1 2.42913e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71188 | 0.71188 | 0.71188 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 1.98 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.12 Other | | 0.05998 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238684 -379.79318 -379.79318 1525.8678 1373.5146 -162.89241 3366.9812 -379.79318 0 1238700 -379.9605 -379.9605 169.07463 251.52266 129.41406 126.28718 -379.9605 0 1238800 -379.98055 -379.98055 -11.34969 7.4502191 12.229254 -53.728543 -379.98055 0 1238900 -379.98098 -379.98098 1.466083 2.6779753 3.4920897 -1.771816 -379.98098 0 1239000 -379.98099 -379.98099 -0.010999515 -0.012173172 0.041033325 -0.061858697 -379.98099 0 1239100 -379.98099 -379.98099 -2.1878507e-06 -7.8020254e-06 -4.3228305e-06 5.5613039e-06 -379.98099 0 Loop time of 0.381759 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.793179204 -379.980985864 -379.980985864 Force two-norm initial, final = 5.11665 1.55244e-08 Force max component initial, final = 4.31532 1.00414e-08 Final line search alpha, max atom move = 1 1.00414e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34432 | 0.34432 | 0.34432 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007808 | 0.007808 | 0.007808 | 0.0 | 2.05 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.12 Other | | 0.02911 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239100 -379.6272 -379.6272 859.26715 158.1485 -173.94568 2593.5986 -379.6272 0 1239200 -379.81921 -379.81921 -12.892783 -95.59581 -26.906514 83.823977 -379.81921 0 1239300 -379.82175 -379.82175 9.097108 9.0541638 5.3570202 12.88014 -379.82175 0 1239400 -379.82182 -379.82182 -0.14632128 0.091088599 -0.065987308 -0.46406513 -379.82182 0 1239500 -379.82182 -379.82182 -0.00050139614 -3.420886e-05 -0.0008387945 -0.00063118508 -379.82182 0 1239600 -379.82182 -379.82182 3.771333e-08 1.2280303e-07 -5.0012525e-08 4.0349486e-08 -379.82182 0 1239687 -379.82182 -379.82182 1.5434245e-09 7.7926531e-10 5.7341627e-10 3.2775918e-09 -379.82182 0 Loop time of 0.538587 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.62719779 -379.821815255 -379.821815255 Force two-norm initial, final = 3.88746 6.94219e-12 Force max component initial, final = 3.33786 4.21624e-12 Final line search alpha, max atom move = 1 4.21624e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48569 | 0.48569 | 0.48569 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010936 | 0.010936 | 0.010936 | 0.0 | 2.03 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.14 Other | | 0.04109 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239687 -379.73468 -379.73468 -227.01329 -732.47177 -598.35459 649.7865 -379.73468 0 1239700 -379.87637 -379.87637 555.40438 734.76603 197.59149 733.85562 -379.87637 0 1239800 -379.89469 -379.89469 14.722352 29.761404 7.5727041 6.8329472 -379.89469 0 1239900 -379.89477 -379.89477 -1.1079729 -1.6200211 0.53678607 -2.2406836 -379.89477 0 1240000 -379.89477 -379.89477 0.1487479 0.42540729 -0.010653617 0.031490034 -379.89477 0 1240100 -379.89477 -379.89477 0.039582038 0.038087976 0.03432111 0.04633703 -379.89477 0 1240200 -379.89477 -379.89477 -0.00010743273 0.00049452975 -0.00084402141 2.7193458e-05 -379.89477 0 1240300 -379.89477 -379.89477 -5.2659192e-06 -8.6523332e-06 -2.6612184e-06 -4.4842059e-06 -379.89477 0 1240400 -379.89477 -379.89477 -1.9678503e-08 -1.2068473e-08 -3.2911994e-08 -1.4055041e-08 -379.89477 0 1240500 -379.89477 -379.89477 4.8775476e-09 -2.6249687e-09 1.4116935e-08 3.1406761e-09 -379.89477 0 1240511 -379.89477 -379.89477 6.9718828e-11 -7.0042403e-10 1.6953509e-09 -7.8577035e-10 -379.89477 0 Loop time of 0.759185 on 1 procs for 824 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.734675904 -379.894771555 -379.894771555 Force two-norm initial, final = 2.23496 3.20302e-12 Force max component initial, final = 0.945775 2.19027e-12 Final line search alpha, max atom move = 1 2.19027e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6867 | 0.6867 | 0.6867 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015007 | 0.015007 | 0.015007 | 0.0 | 1.98 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.13 Other | | 0.05636 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240511 -379.96844 -379.96844 -954.5036 -1547.0566 -1081.8923 -234.56193 -379.96844 0 1240600 -380.1148 -380.1148 -19.611678 115.01444 -74.723128 -99.12635 -380.1148 0 1240700 -380.11523 -380.11523 0.44473907 2.3148106 -1.8069518 0.82635835 -380.11523 0 1240800 -380.11523 -380.11523 -0.0023688999 -0.025649934 0.039980352 -0.021437118 -380.11523 0 1240900 -380.11523 -380.11523 6.3831966e-06 4.537914e-05 -9.48799e-06 -1.674156e-05 -380.11523 0 1240995 -380.11523 -380.11523 2.5095943e-08 3.1853915e-08 1.6503184e-08 2.6930731e-08 -380.11523 0 Loop time of 0.430228 on 1 procs for 484 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.968441669 -380.115228415 -380.115228415 Force two-norm initial, final = 2.83761 6.47245e-11 Force max component initial, final = 1.9994 4.1112e-11 Final line search alpha, max atom move = 1 4.1112e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38805 | 0.38805 | 0.38805 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087008 | 0.0087008 | 0.0087008 | 0.0 | 2.02 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.12 Other | | 0.03288 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240995 -380.32881 -380.32881 -1563.2801 -1842.0884 -1561.9955 -1285.7565 -380.32881 0 1241000 -380.43596 -380.43596 -111.75342 -138.55478 -391.78992 195.08443 -380.43596 0 1241100 -380.49845 -380.49845 -17.365708 -16.258991 -42.928587 7.0904533 -380.49845 0 1241200 -380.49953 -380.49953 7.070762 0.98874242 19.727527 0.49601682 -380.49953 0 1241300 -380.49958 -380.49958 1.0007013 2.2278212 -0.26073597 1.0350187 -380.49958 0 1241400 -380.49958 -380.49958 0.00062114248 0.00083693739 0.00051531282 0.00051117724 -380.49958 0 1241427 -380.49958 -380.49958 -0.00056468217 -0.00051973889 -0.00069070306 -0.00048360455 -380.49958 0 Loop time of 0.396801 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.328805344 -380.499578172 -380.499578172 Force two-norm initial, final = 3.74132 1.27433e-06 Force max component initial, final = 2.37504 8.86647e-07 Final line search alpha, max atom move = 1 8.86647e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35803 | 0.35803 | 0.35803 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078378 | 0.0078378 | 0.0078378 | 0.0 | 1.98 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.12 Other | | 0.03033 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241427 -380.75408 -380.75408 -1750.1108 -2012.2638 -1859.1836 -1378.8851 -380.75408 0 1241500 -380.93213 -380.93213 145.22685 314.63837 198.03138 -76.989209 -380.93213 0 1241600 -380.94782 -380.94782 4.4579884 0.37028348 6.6308902 6.3727917 -380.94782 0 1241700 -380.94782 -380.94782 0.78378171 1.1855278 -0.11858777 1.2844051 -380.94782 0 1241800 -380.94782 -380.94782 0.13933711 -1.0599099 0.97828106 0.4996402 -380.94782 0 1241900 -380.94782 -380.94782 -0.17139813 -0.20637462 -0.25922385 -0.048595922 -380.94782 0 1242000 -380.94782 -380.94782 -0.0153929 -0.00464946 -0.016830172 -0.024699069 -380.94782 0 1242100 -380.94782 -380.94782 -0.006572302 -0.011387798 0.0048936966 -0.013222804 -380.94782 0 1242200 -380.94782 -380.94782 -2.9152073e-05 -3.2308718e-05 -2.3019072e-05 -3.212843e-05 -380.94782 0 1242300 -380.94782 -380.94782 1.1515292e-07 1.4118033e-07 7.8725618e-08 1.2555281e-07 -380.94782 0 1242395 -380.94782 -380.94782 -1.348217e-09 -2.7797551e-09 -3.698398e-10 -8.9505618e-10 -380.94782 0 Loop time of 0.905631 on 1 procs for 968 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.754077437 -380.947823389 -380.947823389 Force two-norm initial, final = 4.07553 4.42854e-12 Force max component initial, final = 2.58323 3.5419e-12 Final line search alpha, max atom move = 1 3.5419e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81058 | 0.81058 | 0.81058 | 0.0 | 89.50 Neigh | 0.0084491 | 0.0084491 | 0.0084491 | 0.0 | 0.93 Comm | 0.018097 | 0.018097 | 0.018097 | 0.0 | 2.00 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.12 Other | | 0.0673 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242395 -381.26454 -381.26454 -2463.9612 -3316.3544 -2328.3076 -1747.2215 -381.26454 0 1242400 -381.37687 -381.37687 1544.4103 2563.9384 -897.94916 2967.2416 -381.37687 0 1242500 -381.54253 -381.54253 -281.31244 52.73427 -426.33627 -470.33531 -381.54253 0 1242600 -384.26186 -384.26186 -1273.8419 702.77586 -1225.7972 -3298.5044 -384.26186 0 1242700 -384.46804 -384.46804 52.84178 222.1893 -96.656732 32.992769 -384.46804 0 1242800 -384.47269 -384.47269 -13.088163 -10.096105 -14.786468 -14.381918 -384.47269 0 1242900 -384.47269 -384.47269 -0.0012199788 0.0018442393 -0.0036948432 -0.0018093325 -384.47269 0 1243000 -384.47269 -384.47269 7.8909107e-06 -1.9478794e-06 2.8695201e-05 -3.0745899e-06 -384.47269 0 1243070 -384.47269 -384.47269 -9.3795348e-10 -5.063698e-07 1.7897967e-08 4.8565797e-07 -384.47269 0 Loop time of 0.656049 on 1 procs for 675 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.264539859 -384.472688756 -384.472688756 Force two-norm initial, final = 5.69523 1.17884e-09 Force max component initial, final = 4.22836 6.29238e-10 Final line search alpha, max atom move = 1 6.29238e-10 Iterations, force evaluations = 675 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57231 | 0.57231 | 0.57231 | 0.0 | 87.24 Neigh | 0.019234 | 0.019234 | 0.019234 | 0.0 | 2.93 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 2.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.11 Other | | 0.05027 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243070 -384.62515 -384.62515 -1441.5815 -1835.919 -1632.1599 -856.66553 -384.62515 0 1243100 -384.70062 -384.70062 -34.195722 -53.525713 -8.9125402 -40.148914 -384.70062 0 1243200 -384.70959 -384.70959 2.4401756 25.975506 -21.611367 2.9563879 -384.70959 0 1243300 -384.70966 -384.70966 0.02071271 0.036760396 -0.034486106 0.059863841 -384.70966 0 1243400 -384.70966 -384.70966 5.18125e-06 -1.9311357e-05 -2.6444731e-05 6.1299838e-05 -384.70966 0 1243500 -384.70966 -384.70966 1.8365219e-08 2.957978e-11 3.929956e-08 1.5766517e-08 -384.70966 0 1243546 -384.70966 -384.70966 2.9835742e-09 1.958572e-09 6.8473489e-09 1.4480178e-10 -384.70966 0 Loop time of 0.437928 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.625145492 -384.709656179 -384.709656179 Force two-norm initial, final = 3.317 9.11693e-12 Force max component initial, final = 2.27453 8.47465e-12 Final line search alpha, max atom move = 1 8.47465e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39614 | 0.39614 | 0.39614 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085611 | 0.0085611 | 0.0085611 | 0.0 | 1.95 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.12 Other | | 0.0326 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243546 -384.75218 -384.75218 -856.19914 -1070.8945 -837.58237 -660.12054 -384.75218 0 1243600 -384.80426 -384.80426 -76.304538 257.27362 -244.35504 -241.8322 -384.80426 0 1243700 -384.80885 -384.80885 5.8015552 -2.6774223 11.551024 8.5310638 -384.80885 0 1243800 -384.80885 -384.80885 0.04116193 0.060234616 0.039862187 0.023388989 -384.80885 0 1243900 -384.80885 -384.80885 -8.9618618e-07 -9.4001251e-07 -9.2198292e-07 -8.2656309e-07 -384.80885 0 1243965 -384.80885 -384.80885 2.6309379e-09 3.1833068e-09 -3.2087085e-09 7.9182154e-09 -384.80885 0 Loop time of 0.382148 on 1 procs for 419 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.752184459 -384.808853602 -384.808853602 Force two-norm initial, final = 1.97553 1.32814e-11 Force max component initial, final = 1.32439 9.77932e-12 Final line search alpha, max atom move = 1 9.77932e-12 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34612 | 0.34612 | 0.34612 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076551 | 0.0076551 | 0.0076551 | 0.0 | 2.00 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.12 Other | | 0.02784 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243965 -384.82997 -384.82997 -1047.1849 -1201.2616 -569.47585 -1370.8173 -384.82997 0 1244000 -384.88263 -384.88263 93.155955 114.87317 95.392692 69.202004 -384.88263 0 1244100 -384.89105 -384.89105 -6.7097801 1.8356999 -12.520234 -9.444806 -384.89105 0 1244200 -384.89111 -384.89111 0.0057311139 0.0050881645 0.00076354702 0.01134163 -384.89111 0 1244289 -384.89111 -384.89111 -6.5525361e-05 -6.7017912e-05 -7.613598e-05 -5.3422192e-05 -384.89111 0 Loop time of 0.305617 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.829970843 -384.891113502 -384.891113502 Force two-norm initial, final = 2.44066 1.73693e-07 Force max component initial, final = 1.69332 9.39172e-08 Final line search alpha, max atom move = 1 9.39172e-08 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27659 | 0.27659 | 0.27659 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060153 | 0.0060153 | 0.0060153 | 0.0 | 1.97 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.11 Other | | 0.02261 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244289 -384.97688 -384.97688 54.931179 84.321658 91.111839 -10.639959 -384.97688 0 1244300 -385.01727 -385.01727 594.22942 664.57439 1060.0124 58.101465 -385.01727 0 1244400 -385.04087 -385.04087 0.79739323 2.6065231 0.011277221 -0.22562065 -385.04087 0 1244500 -385.04088 -385.04088 0.14038026 0.13689294 0.1184018 0.16584604 -385.04088 0 1244600 -385.04088 -385.04088 -9.7850694e-05 -9.4863145e-05 -6.5986982e-05 -0.00013270195 -385.04088 0 1244610 -385.04088 -385.04088 8.095315e-07 2.053855e-10 -4.7171351e-07 2.9001026e-06 -385.04088 0 Loop time of 0.308246 on 1 procs for 321 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.976884185 -385.040879517 -385.040879517 Force two-norm initial, final = 0.650475 1.7702e-08 Force max component initial, final = 0.240169 4.527e-09 Final line search alpha, max atom move = 1 4.527e-09 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27841 | 0.27841 | 0.27841 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00579 | 0.00579 | 0.00579 | 0.0 | 1.88 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.11 Other | | 0.02362 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244610 -385.17669 -385.17669 -332.44648 106.50998 33.254243 -1137.1037 -385.17669 0 1244700 -385.21632 -385.21632 96.249891 84.238304 77.795636 126.71573 -385.21632 0 1244800 -385.2169 -385.2169 0.12163492 0.21544657 0.4703118 -0.3208536 -385.2169 0 1244900 -385.2169 -385.2169 0.001593663 -0.0493887 0.022883411 0.031286277 -385.2169 0 1245000 -385.2169 -385.2169 -1.4532492e-05 0.00013691597 -6.8748344e-05 -0.0001117651 -385.2169 0 1245100 -385.2169 -385.2169 7.3221763e-09 2.410146e-08 -1.0279584e-08 8.1446526e-09 -385.2169 0 1245108 -385.2169 -385.2169 3.4601633e-09 3.5545551e-09 5.2281817e-09 1.5977531e-09 -385.2169 0 Loop time of 0.46558 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.176692658 -385.216901749 -385.216901749 Force two-norm initial, final = 1.52566 1.07805e-11 Force max component initial, final = 1.40359 6.44764e-12 Final line search alpha, max atom move = 1 6.44764e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42242 | 0.42242 | 0.42242 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089488 | 0.0089488 | 0.0089488 | 0.0 | 1.92 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.03357 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245108 -385.34573 -385.34573 -503.20969 144.47024 17.573046 -1671.6724 -385.34573 0 1245200 -385.38956 -385.38956 -29.16064 -21.699066 -120.28294 54.500083 -385.38956 0 1245300 -385.3897 -385.3897 -3.79251 -1.4695649 -4.753642 -5.1543231 -385.3897 0 1245400 -385.3897 -385.3897 -0.0051104294 -0.060184378 0.056757015 -0.011903926 -385.3897 0 1245500 -385.3897 -385.3897 -4.5260296e-05 0.00014853924 -0.00017029332 -0.0001140268 -385.3897 0 1245537 -385.3897 -385.3897 9.9744546e-08 1.8201951e-07 1.0084998e-07 1.6364146e-08 -385.3897 0 Loop time of 0.408513 on 1 procs for 429 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.34572755 -385.389700325 -385.389700325 Force two-norm initial, final = 2.13895 8.51209e-10 Force max component initial, final = 2.06205 2.24107e-10 Final line search alpha, max atom move = 1 2.24107e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37061 | 0.37061 | 0.37061 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00791 | 0.00791 | 0.00791 | 0.0 | 1.94 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.12 Other | | 0.02942 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245537 -385.30839 -385.30839 781.78263 3432.3128 -146.42695 -940.53795 -385.30839 0 1245600 -385.33532 -385.33532 -16.88628 11.612148 -45.844077 -16.426912 -385.33532 0 1245700 -385.33585 -385.33585 -5.2506921 -13.080142 -2.2941757 -0.37775823 -385.33585 0 1245775 -385.33585 -385.33585 0.0029167779 -0.031691233 0.032518956 0.0079226107 -385.33585 0 Loop time of 0.216965 on 1 procs for 238 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.308391513 -385.335853505 -385.335853505 Force two-norm initial, final = 4.40369 5.69191e-05 Force max component initial, final = 4.22838 4.00882e-05 Final line search alpha, max atom move = 1 4.00882e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19625 | 0.19625 | 0.19625 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004142 | 0.004142 | 0.004142 | 0.0 | 1.91 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.13 Other | | 0.01623 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245775 -384.58165 -384.58165 1609.7469 6446.1132 -730.08299 -886.78937 -384.58165 0 1245800 -384.64694 -384.64694 61.071953 99.569852 -136.69453 220.34054 -384.64694 0 1245900 -384.6532 -384.6532 43.495057 30.75598 36.436339 63.292852 -384.6532 0 1246000 -384.65334 -384.65334 -0.33830422 0.062421789 0.58600445 -1.6633389 -384.65334 0 1246100 -384.65334 -384.65334 0.033204678 -0.056322515 0.069044366 0.086892183 -384.65334 0 1246113 -384.65334 -384.65334 -0.0058215436 -0.0069601983 -0.0057474981 -0.0047569346 -384.65334 0 Loop time of 0.314661 on 1 procs for 338 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.581645418 -384.653339894 -384.653339894 Force two-norm initial, final = 8.07735 1.9359e-05 Force max component initial, final = 7.9415 8.54467e-06 Final line search alpha, max atom move = 1 8.54467e-06 Iterations, force evaluations = 338 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28563 | 0.28563 | 0.28563 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059965 | 0.0059965 | 0.0059965 | 0.0 | 1.91 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.12 Other | | 0.0226 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246113 -382.77912 -382.77912 1808.5887 7559.2618 -1032.1463 -1101.3493 -382.77912 0 1246200 -383.50693 -383.50693 124.0494 129.21268 141.13693 101.7986 -383.50693 0 1246300 -383.88092 -383.88092 660.23242 1021.3064 695.59481 263.79606 -383.88092 0 1246400 -383.88474 -383.88474 -2.9287932 -71.631815 40.12629 22.719145 -383.88474 0 1246500 -383.88491 -383.88491 0.31111639 0.25076532 0.71402216 -0.031438313 -383.88491 0 1246600 -383.88491 -383.88491 0.21084772 0.16563702 0.15662068 0.31028545 -383.88491 0 1246700 -383.88491 -383.88491 0.19418854 0.17208539 0.24514905 0.16533118 -383.88491 0 1246800 -383.88491 -383.88491 0.11706075 0.19224067 0.067623518 0.091318052 -383.88491 0 1246900 -383.88491 -383.88491 0.00057064914 0.00026290175 0.00096080457 0.00048824109 -383.88491 0 1247000 -383.88491 -383.88491 1.4205574e-07 -1.0716034e-06 -5.8986671e-07 2.0876373e-06 -383.88491 0 1247098 -383.88491 -383.88491 -2.0928028e-09 -1.4680962e-09 -1.4294701e-09 -3.3808422e-09 -383.88491 0 Loop time of 0.936611 on 1 procs for 985 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.779118909 -383.884910178 -383.884910178 Force two-norm initial, final = 9.62886 5.29623e-12 Force max component initial, final = 9.32458 4.18854e-12 Final line search alpha, max atom move = 1 4.18854e-12 Iterations, force evaluations = 985 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82875 | 0.82875 | 0.82875 | 0.0 | 88.48 Neigh | 0.015609 | 0.015609 | 0.015609 | 0.0 | 1.67 Comm | 0.018863 | 0.018863 | 0.018863 | 0.0 | 2.01 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.11 Other | | 0.07213 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247098 -381.74685 -381.74685 4193.5723 8885.5742 -1152.6899 4847.8326 -381.74685 0 1247100 -381.80525 -381.80525 90.31064 -734.37534 1612.9215 -607.61428 -381.80525 0 1247200 -382.67325 -382.67325 13.316702 28.177561 27.801292 -16.028745 -382.67325 0 1247300 -382.67406 -382.67406 1.0557064 -10.57881 10.655109 3.0908208 -382.67406 0 1247400 -382.67409 -382.67409 -0.4107686 -0.35859746 -0.55233333 -0.32137499 -382.67409 0 1247500 -382.67409 -382.67409 -0.0034564986 -0.0058040105 -0.00075969308 -0.0038057922 -382.67409 0 1247600 -382.67409 -382.67409 -0.0013007093 -0.0059960751 -0.010010074 0.012104022 -382.67409 0 1247700 -382.67409 -382.67409 -7.166239e-05 -9.0066368e-05 -5.387076e-05 -7.1050044e-05 -382.67409 0 1247800 -382.67409 -382.67409 -1.7179286e-06 -2.632012e-06 -2.8545405e-06 3.3276657e-07 -382.67409 0 1247900 -382.67409 -382.67409 2.1395875e-09 7.7469588e-09 -4.1887896e-08 4.05597e-08 -382.67409 0 1247998 -382.67409 -382.67409 3.7134206e-09 6.5403253e-09 7.652619e-10 3.8346745e-09 -382.67409 0 Loop time of 0.859326 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.746845713 -382.674093883 -382.674093883 Force two-norm initial, final = 12.9944 9.82498e-12 Force max component initial, final = 10.8911 8.11261e-12 Final line search alpha, max atom move = 1 8.11261e-12 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7584 | 0.7584 | 0.7584 | 0.0 | 88.26 Neigh | 0.021364 | 0.021364 | 0.021364 | 0.0 | 2.49 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.00 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.12 Other | | 0.0612 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 15212 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15212 Ave neighs/atom = 131.138 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247998 -380.99155 -380.99155 3764.0894 5032.3456 -1004.0549 7263.9777 -380.99155 0 1248000 -381.04215 -381.04215 110.26037 -463.73701 2039.299 -1244.7808 -381.04215 0 1248100 -381.84822 -381.84822 -24.681386 -15.429443 30.430671 -89.045384 -381.84822 0 1248200 -381.85177 -381.85177 7.3777692 7.5653291 8.7151781 5.8528003 -381.85177 0 1248300 -381.85188 -381.85188 -0.1645376 -0.71419266 0.23189653 -0.011316674 -381.85188 0 1248400 -381.85188 -381.85188 -0.0012883027 -0.021360278 0.015175657 0.0023197129 -381.85188 0 1248500 -381.85188 -381.85188 -0.00015858876 -7.3895544e-05 -0.00027551913 -0.00012635162 -381.85188 0 1248600 -381.85188 -381.85188 5.6647976e-07 -3.5440778e-07 7.8103385e-08 1.9757437e-06 -381.85188 0 1248700 -381.85188 -381.85188 1.0492403e-08 2.4562006e-08 1.0334738e-08 -3.4195366e-09 -381.85188 0 1248763 -381.85188 -381.85188 1.4062141e-09 2.8984727e-09 -2.0861063e-09 3.4062757e-09 -381.85188 0 Loop time of 0.698601 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.991553973 -381.851876435 -381.851876435 Force two-norm initial, final = 11.6412 6.77987e-12 Force max component initial, final = 8.97806 4.18589e-12 Final line search alpha, max atom move = 1 4.18589e-12 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63008 | 0.63008 | 0.63008 | 0.0 | 90.19 Neigh | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.06 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 1.99 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.12 Other | | 0.0532 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248763 -381.18531 -381.18531 2466.91 3061.631 -531.55075 4870.6498 -381.18531 0 1248800 -381.452 -381.452 197.20664 343.49903 118.03794 130.08295 -381.452 0 1248900 -381.51254 -381.51254 1094.5582 -102.78102 1670.3415 1716.1143 -381.51254 0 1249000 -381.53327 -381.53327 11.591173 10.822015 -12.680022 36.631526 -381.53327 0 1249100 -381.53381 -381.53381 2.6250171 3.9793327 -0.31330369 4.2090222 -381.53381 0 1249200 -381.53381 -381.53381 -0.12664954 -0.27230019 -0.11357039 0.0059219484 -381.53381 0 1249300 -381.53381 -381.53381 0.021879856 0.12716387 0.040556087 -0.10208039 -381.53381 0 1249400 -381.53381 -381.53381 0.028615934 0.0017721342 0.049131365 0.034944304 -381.53381 0 1249500 -381.53381 -381.53381 -7.4127887e-05 -5.8733967e-05 -2.0180244e-06 -0.00016163167 -381.53381 0 1249512 -381.53381 -381.53381 -0.00065579725 -0.0007202158 -0.00056941125 -0.00067776469 -381.53381 0 Loop time of 0.714257 on 1 procs for 749 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.18531094 -381.533812862 -381.533812862 Force two-norm initial, final = 7.59535 1.44494e-06 Force max component initial, final = 6.11669 9.15234e-07 Final line search alpha, max atom move = 1 9.15234e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6159 | 0.6159 | 0.6159 | 0.0 | 86.23 Neigh | 0.028931 | 0.028931 | 0.028931 | 0.0 | 4.05 Comm | 0.015372 | 0.015372 | 0.015372 | 0.0 | 2.15 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.12 Other | | 0.05304 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249512 -381.25898 -381.25898 1009.879 484.83718 -265.57482 2810.3745 -381.25898 0 1249600 -381.36602 -381.36602 167.61844 344.46038 -120.95066 279.34562 -381.36602 0 1249700 -381.36657 -381.36657 -0.67639047 -0.30083819 4.4010036 -6.1293368 -381.36657 0 1249800 -381.36657 -381.36657 -0.023435098 -0.008927999 -0.0039259493 -0.057451346 -381.36657 0 1249900 -381.36657 -381.36657 0.00047090659 0.0043980331 -0.0095094783 0.006524165 -381.36657 0 1249990 -381.36657 -381.36657 2.774404e-06 -4.4576879e-06 -1.5969674e-05 2.8750574e-05 -381.36657 0 Loop time of 0.433863 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.258983769 -381.366573046 -381.366573046 Force two-norm initial, final = 3.88861 4.25897e-08 Force max component initial, final = 3.56791 3.65032e-08 Final line search alpha, max atom move = 1 3.65032e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39259 | 0.39259 | 0.39259 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085399 | 0.0085399 | 0.0085399 | 0.0 | 1.97 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.11 Other | | 0.03217 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249990 -381.13282 -381.13282 1027.8475 494.63668 -112.29669 2701.2026 -381.13282 0 1250000 -381.19619 -381.19619 210.48708 390.62751 140.67716 100.15658 -381.19619 0 1250100 -381.2161 -381.2161 -22.150044 -43.867177 -55.905634 33.322678 -381.2161 0 1250200 -381.21632 -381.21632 0.34833945 0.72906486 0.74821976 -0.43226626 -381.21632 0 1250300 -381.21632 -381.21632 0.071330518 0.00055441902 0.096593327 0.11684381 -381.21632 0 1250400 -381.21632 -381.21632 -0.0023644928 -0.0035238896 -0.0019077832 -0.0016618055 -381.21632 0 1250500 -381.21632 -381.21632 -5.3180112e-05 -0.00027711335 6.84579e-05 4.9115111e-05 -381.21632 0 1250600 -381.21632 -381.21632 -3.6112974e-08 -3.7788125e-07 3.9229048e-07 -1.2274816e-07 -381.21632 0 1250700 -381.21632 -381.21632 1.0703e-08 4.9831008e-09 1.2067514e-08 1.5058384e-08 -381.21632 0 1250746 -381.21632 -381.21632 2.5054941e-09 1.2783769e-09 2.0717786e-09 4.1663268e-09 -381.21632 0 Loop time of 0.694804 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.132820267 -381.216320574 -381.216320574 Force two-norm initial, final = 3.68668 7.04138e-12 Force max component initial, final = 3.44087 5.30925e-12 Final line search alpha, max atom move = 1 5.30925e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62406 | 0.62406 | 0.62406 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 2.56 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.11 Other | | 0.05204 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250746 -381.05719 -381.05719 904.01609 345.39824 173.98503 2192.665 -381.05719 0 1250800 -381.10101 -381.10101 -6.1316811 -17.619765 -13.808012 13.032734 -381.10101 0 1250900 -381.10253 -381.10253 1.1697729 1.0834942 0.8775177 1.5483069 -381.10253 0 1251000 -381.10254 -381.10254 0.31288456 0.67282848 0.045342367 0.22048284 -381.10254 0 1251100 -381.10254 -381.10254 -6.0001929 -7.8609273 -7.0093085 -3.1303429 -381.10254 0 1251200 -381.10254 -381.10254 0.16179225 -0.061039792 0.43873157 0.10768499 -381.10254 0 1251300 -381.10254 -381.10254 0.010097584 0.043145805 -0.0012432887 -0.011609765 -381.10254 0 1251400 -381.10254 -381.10254 0.003470728 -0.0010881728 0.0075313808 0.0039689761 -381.10254 0 1251500 -381.10254 -381.10254 9.0384971e-05 9.3763675e-05 8.868082e-05 8.8710417e-05 -381.10254 0 1251538 -381.10254 -381.10254 -4.5839559e-09 -1.9466903e-08 -1.1534961e-08 1.7249997e-08 -381.10254 0 Loop time of 0.737259 on 1 procs for 792 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.057190515 -381.102536114 -381.102536114 Force two-norm initial, final = 2.97972 8.28131e-11 Force max component initial, final = 2.80243 2.49414e-11 Final line search alpha, max atom move = 1 2.49414e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65856 | 0.65856 | 0.65856 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016062 | 0.016062 | 0.016062 | 0.0 | 2.18 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.12 Other | | 0.06159 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251538 -381.01644 -381.01644 460.85827 171.67943 86.103862 1124.7915 -381.01644 0 1251600 -381.03203 -381.03203 18.416031 28.060902 19.383366 7.8038251 -381.03203 0 1251700 -381.03212 -381.03212 0.69847112 0.99582287 0.91721632 0.18237415 -381.03212 0 1251800 -381.03213 -381.03213 0.4322703 0.17902867 0.31118419 0.80659806 -381.03213 0 1251900 -381.03213 -381.03213 -0.07550988 -0.10359898 0.081662196 -0.20459286 -381.03213 0 1252000 -381.03213 -381.03213 -0.00016055593 -0.0010010631 -0.0012321105 0.0017515058 -381.03213 0 1252033 -381.03213 -381.03213 3.0762392e-05 2.2545784e-05 2.871509e-05 4.10263e-05 -381.03213 0 Loop time of 0.450041 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.016438106 -381.032125378 -381.032125378 Force two-norm initial, final = 1.56432 7.95193e-08 Force max component initial, final = 1.44138 5.25906e-08 Final line search alpha, max atom move = 1 5.25906e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40546 | 0.40546 | 0.40546 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090611 | 0.0090611 | 0.0090611 | 0.0 | 2.01 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.12 Other | | 0.03488 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252033 -380.95856 -380.95856 418.86133 374.0968 52.257756 830.22945 -380.95856 0 1252100 -380.9658 -380.9658 4.0111961 -4.2814955 10.917084 5.3980001 -380.9658 0 1252200 -380.96582 -380.96582 2.3876438 4.1004647 2.4046716 0.65779509 -380.96582 0 1252300 -380.96582 -380.96582 0.44643722 0.33703893 0.93291929 0.069353437 -380.96582 0 1252400 -380.96582 -380.96582 -0.069601731 0.085438995 -0.060319843 -0.23392435 -380.96582 0 1252500 -380.96582 -380.96582 -0.00047212833 -0.0016674223 5.3934686e-05 0.00019710259 -380.96582 0 1252506 -380.96582 -380.96582 -0.0013995014 -2.9528037e-05 0.00021248875 -0.0043814648 -380.96582 0 Loop time of 0.435463 on 1 procs for 473 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.958557915 -380.965817942 -380.965817942 Force two-norm initial, final = 1.222 5.70826e-06 Force max component initial, final = 1.06528 5.62342e-06 Final line search alpha, max atom move = 1 5.62342e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39344 | 0.39344 | 0.39344 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086117 | 0.0086117 | 0.0086117 | 0.0 | 1.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.12 Other | | 0.03278 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252506 -380.89188 -380.89188 342.87481 281.26767 227.00811 520.34864 -380.89188 0 1252600 -380.89582 -380.89582 7.7486751 8.6000683 16.705883 -2.0599263 -380.89582 0 1252700 -380.89587 -380.89587 -4.6995832 -2.2122349 -0.084806307 -11.801708 -380.89587 0 1252800 -380.89588 -380.89588 0.20135311 -0.39698139 0.19538297 0.80565775 -380.89588 0 1252900 -380.89588 -380.89588 -0.40000266 -0.43323537 -0.48340892 -0.2833637 -380.89588 0 1252963 -380.89588 -380.89588 0.0023908029 0.0011133242 -0.0070190702 0.013078155 -380.89588 0 Loop time of 0.41062 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.891884334 -380.895875893 -380.895875893 Force two-norm initial, final = 0.825431 1.92106e-05 Force max component initial, final = 0.668308 1.67983e-05 Final line search alpha, max atom move = 1 1.67983e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37015 | 0.37015 | 0.37015 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082231 | 0.0082231 | 0.0082231 | 0.0 | 2.00 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.12 Other | | 0.03168 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252963 -380.84359 -380.84359 480.22139 704.3578 320.34578 415.96058 -380.84359 0 1253000 -380.84595 -380.84595 -34.965113 -108.96995 -9.5910761 13.66569 -380.84595 0 1253100 -380.84662 -380.84662 -0.22754634 -0.97891818 0.13280467 0.16347447 -380.84662 0 1253200 -380.84663 -380.84663 0.4822471 0.44595607 -0.18491487 1.1857001 -380.84663 0 1253300 -380.84663 -380.84663 -0.15266927 -0.69541098 0.20669365 0.030709516 -380.84663 0 1253400 -380.84663 -380.84663 0.18638157 0.17441271 0.15568267 0.22904932 -380.84663 0 1253500 -380.84663 -380.84663 0.19045359 0.02022191 0.58493311 -0.033794255 -380.84663 0 1253600 -380.84663 -380.84663 -0.041170282 0.035273757 -0.24679507 0.088010463 -380.84663 0 1253700 -380.84663 -380.84663 -0.0088181612 -0.0088808432 -0.0076915622 -0.0098820783 -380.84663 0 1253800 -380.84663 -380.84663 -3.8884557e-05 0.00016868403 -0.00024472448 -4.0613218e-05 -380.84663 0 1253900 -380.84663 -380.84663 -2.3859514e-08 -2.4308091e-08 -3.0739409e-08 -1.6531043e-08 -380.84663 0 1253995 -380.84663 -380.84663 2.5109801e-10 5.9922195e-10 -1.6585242e-10 3.199245e-10 -380.84663 0 Loop time of 0.94973 on 1 procs for 1032 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.843593092 -380.846632689 -380.846632689 Force two-norm initial, final = 1.13553 2.71253e-12 Force max component initial, final = 0.905371 7.70585e-13 Final line search alpha, max atom move = 1 7.70585e-13 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85666 | 0.85666 | 0.85666 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 2.01 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.12 Other | | 0.07263 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253995 -380.82886 -380.82886 211.86374 395.98085 339.57591 -99.965525 -380.82886 0 1254000 -380.83232 -380.83232 -436.85577 -96.446665 -280.11749 -934.00315 -380.83232 0 1254100 -380.83354 -380.83354 1.3620126 -1.0080719 4.0032458 1.0908638 -380.83354 0 1254200 -380.83356 -380.83356 -0.016452038 -0.47755358 0.76356161 -0.33536415 -380.83356 0 1254300 -380.83356 -380.83356 0.16886644 0.58068459 0.25283043 -0.32691569 -380.83356 0 1254400 -380.83356 -380.83356 0.0030559948 0.0028581482 0.0057626113 0.00054722498 -380.83356 0 1254463 -380.83356 -380.83356 -0.0024969994 -0.00020746672 -0.0032459233 -0.0040376081 -380.83356 0 Loop time of 0.429371 on 1 procs for 468 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.828864281 -380.833564314 -380.833564314 Force two-norm initial, final = 0.735929 6.79909e-06 Force max component initial, final = 0.509401 5.19521e-06 Final line search alpha, max atom move = 1 5.19521e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38658 | 0.38658 | 0.38658 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087032 | 0.0087032 | 0.0087032 | 0.0 | 2.03 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.12 Other | | 0.03347 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254463 -380.81956 -380.81956 -194.40705 42.097942 205.44911 -830.76821 -380.81956 0 1254500 -380.85666 -380.85666 -62.231193 -65.719596 -7.6617125 -113.31227 -380.85666 0 1254600 -380.90108 -380.90108 626.50815 1109.3457 -555.95911 1326.1378 -380.90108 0 1254700 -380.90996 -380.90996 24.20166 -1.1415906 20.391373 53.355198 -380.90996 0 1254800 -380.91027 -380.91027 -10.259369 -19.850316 -4.9516683 -5.9761216 -380.91027 0 1254900 -380.91028 -380.91028 0.08684669 0.40585821 0.15794351 -0.30326166 -380.91028 0 1255000 -380.91028 -380.91028 -0.00050797317 -0.005195409 0.0060008178 -0.0023293283 -380.91028 0 1255100 -380.91028 -380.91028 -3.6157851e-05 -3.0355534e-05 -3.1198614e-05 -4.6919405e-05 -380.91028 0 1255168 -380.91028 -380.91028 -5.2109547e-08 -6.9241665e-08 -5.4839452e-08 -3.2247523e-08 -380.91028 0 Loop time of 0.640243 on 1 procs for 705 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.819556307 -380.910284001 -380.910284001 Force two-norm initial, final = 1.18687 2.12315e-10 Force max component initial, final = 1.06865 8.81315e-11 Final line search alpha, max atom move = 1 8.81315e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5763 | 0.5763 | 0.5763 | 0.0 | 90.01 Neigh | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.33 Comm | 0.012732 | 0.012732 | 0.012732 | 0.0 | 1.99 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.12 Other | | 0.0482 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255168 -381.16412 -381.16412 -1033.486 -416.0071 -61.309978 -2623.1408 -381.16412 0 1255200 -381.24386 -381.24386 159.37644 -17.233479 298.38726 196.97556 -381.24386 0 1255300 -381.25122 -381.25122 -7.4807889 -0.33629354 -13.047934 -9.0581396 -381.25122 0 1255400 -381.25124 -381.25124 -2.9495972 -1.9399607 -1.8319173 -5.0769135 -381.25124 0 1255500 -381.25124 -381.25124 0.006285741 0.00074009726 0.0095991967 0.008517929 -381.25124 0 1255600 -381.25124 -381.25124 5.658771e-06 2.0844668e-05 -1.3809707e-05 9.9413526e-06 -381.25124 0 1255692 -381.25124 -381.25124 -1.13764e-08 -5.0880781e-08 3.2881121e-11 1.6718699e-08 -381.25124 0 Loop time of 0.485196 on 1 procs for 524 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.164115806 -381.251243234 -381.251243234 Force two-norm initial, final = 3.52404 7.12523e-11 Force max component initial, final = 3.34573 6.46619e-11 Final line search alpha, max atom move = 1 6.46619e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43899 | 0.43899 | 0.43899 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095561 | 0.0095561 | 0.0095561 | 0.0 | 1.97 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.12 Other | | 0.036 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255692 -381.56348 -381.56348 -831.03447 -334.26058 76.699409 -2235.5422 -381.56348 0 1255700 -381.61672 -381.61672 -32.531176 39.316827 73.978204 -210.88856 -381.61672 0 1255800 -381.63454 -381.63454 3.2661111 -6.0577891 5.7578208 10.098302 -381.63454 0 1255900 -381.63455 -381.63455 0.040244657 0.16174947 0.064127976 -0.10514347 -381.63455 0 1256000 -381.63455 -381.63455 0.018709106 0.012979249 0.027336949 0.015811121 -381.63455 0 1256100 -381.63455 -381.63455 -1.0682289e-05 -9.4203037e-06 -6.330775e-06 -1.6295788e-05 -381.63455 0 1256200 -381.63455 -381.63455 1.5707545e-09 -2.8955703e-09 2.7135052e-09 4.8943286e-09 -381.63455 0 1256237 -381.63455 -381.63455 -1.2934539e-08 -9.4182768e-09 -6.9744128e-09 -2.2410928e-08 -381.63455 0 Loop time of 0.494523 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.56348252 -381.634549858 -381.634549858 Force two-norm initial, final = 3.04263 3.24056e-11 Force max component initial, final = 2.84145 2.84863e-11 Final line search alpha, max atom move = 1 2.84863e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44221 | 0.44221 | 0.44221 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010059 | 0.010059 | 0.010059 | 0.0 | 2.03 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.12 Other | | 0.04154 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256237 -381.91586 -381.91586 -993.02724 -1081.2999 178.63195 -2076.4137 -381.91586 0 1256300 -382.01358 -382.01358 2.007212 -19.432353 68.137031 -42.683042 -382.01358 0 1256400 -382.01434 -382.01434 8.6371963 -4.9170603 20.649453 10.179196 -382.01434 0 1256500 -382.01435 -382.01435 1.3398586 1.2412689 1.937347 0.84095989 -382.01435 0 1256600 -382.01435 -382.01435 -0.018144594 -0.30899127 0.39491335 -0.14035586 -382.01435 0 1256700 -382.01435 -382.01435 -0.024348212 -0.037832613 -0.0055600185 -0.029652005 -382.01435 0 1256800 -382.01435 -382.01435 -0.036957661 0.051853636 -0.076024461 -0.086702159 -382.01435 0 1256872 -382.01435 -382.01435 -0.014858354 -0.015962382 -0.0064974129 -0.022115267 -382.01435 0 Loop time of 0.573792 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.915857964 -382.014349501 -382.014349501 Force two-norm initial, final = 3.16135 4.06628e-05 Force max component initial, final = 2.63248 2.80225e-05 Final line search alpha, max atom move = 1 2.80225e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5167 | 0.5167 | 0.5167 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 2.05 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.12 Other | | 0.04451 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256872 -382.30948 -382.30948 -1501.6879 -1847.852 -143.83153 -2513.38 -382.30948 0 1256900 -382.47286 -382.47286 252.69764 204.408 392.52412 161.16079 -382.47286 0 1257000 -382.50478 -382.50478 155.97268 152.47086 132.58649 182.86069 -382.50478 0 1257100 -382.50581 -382.50581 4.6265962 -9.50575 -11.193005 34.578544 -382.50581 0 1257200 -382.50993 -382.50993 -2.7325946 -10.027325 9.4608538 -7.6313122 -382.50993 0 1257300 -382.51035 -382.51035 27.449749 23.118826 -1.9529829 61.183405 -382.51035 0 1257400 -382.51038 -382.51038 0.47366732 0.43105147 0.2779501 0.71200039 -382.51038 0 1257500 -382.51038 -382.51038 -0.00053836448 -0.0028825241 0.0015689944 -0.00030156366 -382.51038 0 1257600 -382.51038 -382.51038 2.1000897e-06 3.944943e-07 2.5104233e-06 3.3953514e-06 -382.51038 0 1257700 -382.51038 -382.51038 -5.0807132e-08 -5.9106607e-08 -3.5630468e-08 -5.7684322e-08 -382.51038 0 1257706 -382.51038 -382.51038 -2.1481685e-09 -5.3494065e-10 -6.4103188e-09 5.0075388e-10 -382.51038 0 Loop time of 0.8022 on 1 procs for 834 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.309480948 -382.510383324 -382.510383324 Force two-norm initial, final = 4.09603 1.01236e-11 Force max component initial, final = 3.17514 8.0108e-12 Final line search alpha, max atom move = 1 8.0108e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69513 | 0.69513 | 0.69513 | 0.0 | 86.65 Neigh | 0.029489 | 0.029489 | 0.029489 | 0.0 | 3.68 Comm | 0.017078 | 0.017078 | 0.017078 | 0.0 | 2.13 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.12 Other | | 0.05938 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257706 -382.99707 -382.99707 -1730.31 -2460.6614 278.96911 -3009.2376 -382.99707 0 1257800 -383.44295 -383.44295 -60.105257 238.76676 -241.97485 -177.10768 -383.44295 0 1257900 -383.44765 -383.44765 -2.0289013 -5.2688752 4.0061074 -4.8239359 -383.44765 0 1258000 -383.44766 -383.44766 0.070727562 0.042398275 0.055234064 0.11455035 -383.44766 0 1258014 -383.44766 -383.44766 -0.01383226 -0.019379377 -0.019708862 -0.0024085412 -383.44766 0 Loop time of 0.298894 on 1 procs for 308 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.997074099 -383.447660834 -383.447660834 Force two-norm initial, final = 5.04214 3.6231e-05 Force max component initial, final = 3.75755 2.43936e-05 Final line search alpha, max atom move = 1 2.43936e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2659 | 0.2659 | 0.2659 | 0.0 | 88.96 Neigh | 0.0045609 | 0.0045609 | 0.0045609 | 0.0 | 1.53 Comm | 0.0065536 | 0.0065536 | 0.0065536 | 0.0 | 2.19 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.11 Other | | 0.0215 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15140 Ave neighs/atom = 130.517 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258014 -384.06487 -384.06487 -2258.8399 -3540.6065 -136.11376 -3099.7994 -384.06487 0 1258100 -384.50929 -384.50929 250.81353 370.82242 -12.387243 394.0054 -384.50929 0 1258200 -384.52444 -384.52444 -6.6270675 -17.361747 31.618044 -34.1375 -384.52444 0 1258300 -384.52463 -384.52463 1.2560023 -6.9692664 -3.2872485 14.024522 -384.52463 0 1258400 -384.52463 -384.52463 -0.13739487 -0.23655186 -0.10771307 -0.06791969 -384.52463 0 1258500 -384.52463 -384.52463 -0.086062328 -0.097485306 -0.18259356 0.02189188 -384.52463 0 1258600 -384.52463 -384.52463 -0.02898346 -0.021071405 -0.030508486 -0.03537049 -384.52463 0 1258700 -384.52463 -384.52463 -0.013383683 0.014697379 -0.02290445 -0.031943979 -384.52463 0 1258800 -384.52463 -384.52463 -3.02946e-05 5.498101e-05 -4.1868295e-05 -0.00010399651 -384.52463 0 1258900 -384.52463 -384.52463 -1.8104348e-08 -2.2348773e-08 -6.3925014e-09 -2.5571771e-08 -384.52463 0 1258916 -384.52463 -384.52463 1.7936912e-09 1.0103019e-08 -6.6842502e-10 -4.0535202e-09 -384.52463 0 Loop time of 0.860962 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.064871407 -384.52463196 -384.52463196 Force two-norm initial, final = 6.00229 1.37487e-11 Force max component initial, final = 4.38176 1.23773e-11 Final line search alpha, max atom move = 1 1.23773e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74965 | 0.74965 | 0.74965 | 0.0 | 87.07 Neigh | 0.030068 | 0.030068 | 0.030068 | 0.0 | 3.49 Comm | 0.017994 | 0.017994 | 0.017994 | 0.0 | 2.09 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.11 Other | | 0.06212 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2244 ave 2244 max 2244 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: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258916 -385.29065 -385.29065 -1262.047 -3024.6027 435.99116 -1197.5293 -385.29065 0 1259000 -385.46544 -385.46544 43.828732 -0.99351697 61.517785 70.961928 -385.46544 0 1259100 -385.46746 -385.46746 1.1250668 7.8898708 -5.4176075 0.90293726 -385.46746 0 1259200 -385.46747 -385.46747 0.017412873 0.010864309 0.033236302 0.0081380091 -385.46747 0 1259300 -385.46747 -385.46747 3.471842e-06 4.2830157e-06 2.6948076e-06 3.4377026e-06 -385.46747 0 1259331 -385.46747 -385.46747 6.5924527e-09 -4.3825279e-08 5.5287273e-08 8.3153643e-09 -385.46747 0 Loop time of 0.396258 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.290652716 -385.467467463 -385.467467463 Force two-norm initial, final = 4.16893 1.0762e-10 Force max component initial, final = 3.70905 6.74311e-11 Final line search alpha, max atom move = 1 6.74311e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35907 | 0.35907 | 0.35907 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075219 | 0.0075219 | 0.0075219 | 0.0 | 1.90 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.02912 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259331 -385.94128 -385.94128 -936.05783 -2132.2153 24.614074 -700.57228 -385.94128 0 1259400 -386.00832 -386.00832 79.377303 139.05606 145.56308 -46.487229 -386.00832 0 1259500 -386.00928 -386.00928 -0.99460014 -2.5978509 -0.79992529 0.41397572 -386.00928 0 1259600 -386.00929 -386.00929 -0.28865524 -0.51909671 -0.22807057 -0.11879842 -386.00929 0 1259700 -386.00929 -386.00929 -2.2533446e-05 0.00020332752 0.00011342652 -0.00038435438 -386.00929 0 1259800 -386.00929 -386.00929 -6.6249773e-09 -4.2418561e-08 5.3759626e-09 1.7167666e-08 -386.00929 0 1259856 -386.00929 -386.00929 2.8293257e-09 2.94456e-09 1.6977958e-09 3.8456214e-09 -386.00929 0 Loop time of 0.491802 on 1 procs for 525 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.94128048 -386.00929326 -386.00929326 Force two-norm initial, final = 2.85328 7.06819e-12 Force max component initial, final = 2.60461 4.69494e-12 Final line search alpha, max atom move = 1 4.69494e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44316 | 0.44316 | 0.44316 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010209 | 0.010209 | 0.010209 | 0.0 | 2.08 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.12 Other | | 0.03775 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 15304 ave 15304 max 15304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15304 Ave neighs/atom = 131.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259856 -386.30513 -386.30513 -1935.9626 -2919.1506 -1268.9828 -1619.7544 -386.30513 0 1259900 -386.39308 -386.39308 -2.5008221 106.25718 -54.917243 -58.842405 -386.39308 0 1260000 -386.39855 -386.39855 -7.8014676 -23.311232 -19.650878 19.557708 -386.39855 0 1260100 -386.39857 -386.39857 -0.59288363 -0.53105872 -0.79359504 -0.45399712 -386.39857 0 1260200 -386.39857 -386.39857 0.0073772856 0.010029749 0.0026299188 0.0094721895 -386.39857 0 1260222 -386.39857 -386.39857 0.0026171364 0.0040182258 0.0011667891 0.0026663944 -386.39857 0 Loop time of 0.337292 on 1 procs for 366 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.305126719 -386.398568312 -386.398568312 Force two-norm initial, final = 4.45254 6.24484e-06 Force max component initial, final = 3.5581 4.88984e-06 Final line search alpha, max atom move = 1 4.88984e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30565 | 0.30565 | 0.30565 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065103 | 0.0065103 | 0.0065103 | 0.0 | 1.93 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.12 Other | | 0.02467 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 132.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260222 -386.68279 -386.68279 -2233.288 -2843.5443 -1879.4318 -1976.8879 -386.68279 0 1260300 -386.8195 -386.8195 -16.424355 18.399124 -5.0391638 -62.633025 -386.8195 0 1260400 -386.82073 -386.82073 1.1482515 -4.1063904 4.7060676 2.8450772 -386.82073 0 1260500 -386.82075 -386.82075 0.010954618 -0.072800877 0.35020423 -0.2445395 -386.82075 0 1260586 -386.82075 -386.82075 -3.3178044e-06 7.0596753e-06 -1.9396623e-05 2.3835344e-06 -386.82075 0 Loop time of 0.340538 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.682793601 -386.820750206 -386.820750206 Force two-norm initial, final = 4.91084 2.41078e-07 Force max component initial, final = 3.45337 5.51788e-08 Final line search alpha, max atom move = 1 5.51788e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30581 | 0.30581 | 0.30581 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094035 | 0.0094035 | 0.0094035 | 0.0 | 2.76 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.12 Other | | 0.02487 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260586 -387.11236 -387.11236 -2935.3428 -2836.9223 -2069.1792 -3899.9269 -387.11236 0 1260600 -387.33563 -387.33563 -1252.1876 -1401.406 -2618.197 263.04007 -387.33563 0 1260700 -387.39356 -387.39356 -15.743769 1.0773623 -28.992638 -19.316031 -387.39356 0 1260800 -387.39504 -387.39504 0.22776702 0.2106192 0.62079066 -0.1481088 -387.39504 0 1260900 -387.39504 -387.39504 -0.00037181845 -0.00033775077 -0.00064798598 -0.00012971861 -387.39504 0 1261000 -387.39504 -387.39504 -2.9165547e-08 -6.5992739e-08 -1.7785121e-09 -1.972539e-08 -387.39504 0 1261050 -387.39504 -387.39504 5.235341e-10 8.3505813e-10 5.2355719e-09 -4.5000278e-09 -387.39504 0 Loop time of 0.433604 on 1 procs for 464 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.112363065 -387.395039251 -387.395039251 Force two-norm initial, final = 6.46838 9.09461e-12 Force max component initial, final = 4.71697 6.28123e-12 Final line search alpha, max atom move = 1 6.28123e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39421 | 0.39421 | 0.39421 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081325 | 0.0081325 | 0.0081325 | 0.0 | 1.88 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.12 Other | | 0.03064 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261050 -387.90246 -387.90246 -2836.9065 -2413.4084 -2567.043 -3530.2681 -387.90246 0 1261100 -388.28691 -388.28691 -70.286798 -25.394836 -49.005871 -136.45969 -388.28691 0 1261200 -388.33072 -388.33072 13.278322 17.420573 32.001266 -9.5868726 -388.33072 0 1261300 -388.33285 -388.33285 1.0351238 0.98692476 0.99616256 1.122284 -388.33285 0 1261400 -388.33285 -388.33285 0.10901537 0.31563719 -0.103207 0.11461591 -388.33285 0 1261500 -388.33285 -388.33285 -2.56306e-07 -3.8772243e-07 -2.473642e-07 -1.3383137e-07 -388.33285 0 1261600 -388.33285 -388.33285 2.3408367e-08 3.0308314e-08 2.8543858e-08 1.1372931e-08 -388.33285 0 1261601 -388.33285 -388.33285 4.0343442e-09 6.5143309e-10 -3.5636411e-09 1.5015241e-08 -388.33285 0 Loop time of 0.536163 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.902458134 -388.332850957 -388.332850957 Force two-norm initial, final = 6.15014 1.89428e-11 Force max component initial, final = 4.24179 1.80739e-11 Final line search alpha, max atom move = 1 1.80739e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47629 | 0.47629 | 0.47629 | 0.0 | 88.83 Neigh | 0.010805 | 0.010805 | 0.010805 | 0.0 | 2.02 Comm | 0.010413 | 0.010413 | 0.010413 | 0.0 | 1.94 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.11 Other | | 0.03795 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261601 -388.95049 -388.95049 -1959.3834 -1043.2062 -2287.2214 -2547.7226 -388.95049 0 1261700 -389.17519 -389.17519 4.0552316 9.5047409 15.418131 -12.757177 -389.17519 0 1261800 -389.17538 -389.17538 0.94033229 0.60396389 2.2858802 -0.068847204 -389.17538 0 1261900 -389.17538 -389.17538 0.00025204062 0.00038096087 0.00035228313 2.287785e-05 -389.17538 0 1262000 -389.17538 -389.17538 -3.3368869e-08 -2.2360278e-07 5.8020733e-08 6.547544e-08 -389.17538 0 1262026 -389.17538 -389.17538 -5.0559064e-09 -5.192036e-09 -3.0717007e-09 -6.9039825e-09 -389.17538 0 Loop time of 0.404566 on 1 procs for 425 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950490627 -389.175382941 -389.175382941 Force two-norm initial, final = 4.47075 1.90231e-11 Force max component initial, final = 3.03844 8.23326e-12 Final line search alpha, max atom move = 1 8.23326e-12 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36618 | 0.36618 | 0.36618 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076258 | 0.0076258 | 0.0076258 | 0.0 | 1.88 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.12 Other | | 0.03019 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262026 -388.97656 -388.97656 864.001 994.27337 779.90594 817.82369 -388.97656 0 1262100 -389.06325 -389.06325 -33.450247 -34.360932 -23.06091 -42.928899 -389.06325 0 1262200 -389.06332 -389.06332 0.13545848 0.12088793 0.1108826 0.17460493 -389.06332 0 1262300 -389.06332 -389.06332 0.00055817417 -0.0011778551 0.00777069 -0.0049183124 -389.06332 0 1262400 -389.06332 -389.06332 -5.117722e-05 -3.7717576e-05 -2.4639517e-05 -9.1174566e-05 -389.06332 0 1262490 -389.06332 -389.06332 1.2584974e-09 1.2052941e-09 4.4057215e-09 -1.8355234e-09 -389.06332 0 Loop time of 0.435519 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976555948 -389.063319979 -389.063319979 Force two-norm initial, final = 2.03535 6.14404e-12 Force max component initial, final = 1.1825 5.24098e-12 Final line search alpha, max atom move = 1 5.24098e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39472 | 0.39472 | 0.39472 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085304 | 0.0085304 | 0.0085304 | 0.0 | 1.96 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.12 Other | | 0.03167 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262490 -387.73229 -387.73229 3427.3378 2600.4328 4136.9688 3544.612 -387.73229 0 1262500 -387.93054 -387.93054 1462.9927 929.32666 2906.8652 552.78617 -387.93054 0 1262600 -387.94783 -387.94783 -8.3615156 -13.324876 -12.594365 0.83469409 -387.94783 0 1262653 -387.94783 -387.94783 0.0080039956 -0.02768087 0.027494085 0.024198772 -387.94783 0 Loop time of 0.15594 on 1 procs for 163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.732289949 -387.947828217 -387.947828217 Force two-norm initial, final = 7.33115 6.5993e-05 Force max component initial, final = 4.9227 3.30621e-05 Final line search alpha, max atom move = 1 3.30621e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14118 | 0.14118 | 0.14118 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030162 | 0.0030162 | 0.0030162 | 0.0 | 1.93 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.12 Other | | 0.01152 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262653 -385.86802 -385.86802 6591.8935 6365.9944 7004.0905 6405.5955 -385.86802 0 1262700 -386.38728 -386.38728 -42.235353 -82.733319 -52.032237 8.0594986 -386.38728 0 1262800 -386.389 -386.389 16.092632 20.732687 35.129727 -7.584519 -386.389 0 1262900 -386.38901 -386.38901 -0.064376526 -0.067410408 -0.061748422 -0.063970747 -386.38901 0 1263000 -386.38901 -386.38901 0.00018185513 0.00027144251 9.1112999e-05 0.00018300987 -386.38901 0 1263037 -386.38901 -386.38901 -1.5643665e-07 2.7060974e-06 -1.4750388e-06 -1.7003685e-06 -386.38901 0 Loop time of 0.371649 on 1 procs for 384 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.86801617 -386.389010093 -386.389010093 Force two-norm initial, final = 13.8401 4.25977e-09 Force max component initial, final = 8.36124 3.25436e-09 Final line search alpha, max atom move = 1 3.25436e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33461 | 0.33461 | 0.33461 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073946 | 0.0073946 | 0.0073946 | 0.0 | 1.99 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.12 Other | | 0.02913 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 135.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263037 -386.02625 -386.02625 762.62728 1385.6574 108.82839 793.39606 -386.02625 0 1263100 -386.04202 -386.04202 -24.09275 -31.328009 -25.467865 -15.482376 -386.04202 0 1263200 -386.04219 -386.04219 -1.3628998 -7.1711418 7.0538523 -3.9714098 -386.04219 0 1263300 -386.0422 -386.0422 0.063680216 0.016031753 0.11763009 0.057378808 -386.0422 0 1263400 -386.0422 -386.0422 2.1214744e-05 0.0057523581 0.017233216 -0.02292193 -386.0422 0 1263500 -386.0422 -386.0422 -4.1645825e-07 -1.7443091e-06 -4.2854402e-07 9.2347841e-07 -386.0422 0 1263595 -386.0422 -386.0422 -1.0413538e-09 -2.3823857e-10 -4.4468281e-09 1.5610053e-09 -386.0422 0 Loop time of 0.538525 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.026249888 -386.042202809 -386.042202809 Force two-norm initial, final = 1.95922 6.5726e-12 Force max component initial, final = 1.667 5.36256e-12 Final line search alpha, max atom move = 1 5.36256e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48952 | 0.48952 | 0.48952 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010156 | 0.010156 | 0.010156 | 0.0 | 1.89 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.03808 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263595 -384.07485 -384.07485 7093.5572 5489.6119 6575.2897 9215.7699 -384.07485 0 1263600 -384.51857 -384.51857 7.2756882 -664.24865 785.76812 -99.692407 -384.51857 0 1263700 -384.79372 -384.79372 -21.985399 1.2288775 -17.580009 -49.605064 -384.79372 0 1263800 -384.79452 -384.79452 -1.2230533 1.5881281 -2.400077 -2.8572111 -384.79452 0 1263900 -384.79453 -384.79453 -0.77466854 -1.127621 -0.63920454 -0.55718013 -384.79453 0 1264000 -384.79453 -384.79453 -5.9481967e-05 -8.8443949e-05 4.1949782e-06 -9.4196929e-05 -384.79453 0 1264100 -384.79453 -384.79453 -1.8210687e-09 -2.1607232e-09 -7.4306578e-09 4.1281749e-09 -384.79453 0 1264129 -384.79453 -384.79453 1.8697105e-08 5.8093091e-08 1.0675597e-08 -1.2677374e-08 -384.79453 0 Loop time of 0.51605 on 1 procs for 534 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.074853546 -384.794527322 -384.794527322 Force two-norm initial, final = 15.3824 7.49214e-11 Force max component initial, final = 11.1006 7.07597e-11 Final line search alpha, max atom move = 1 7.07597e-11 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45299 | 0.45299 | 0.45299 | 0.0 | 87.78 Neigh | 0.014993 | 0.014993 | 0.014993 | 0.0 | 2.91 Comm | 0.010336 | 0.010336 | 0.010336 | 0.0 | 2.00 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.12 Other | | 0.03702 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15284 ave 15284 max 15284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15284 Ave neighs/atom = 131.759 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264129 -383.45563 -383.45563 5636.9695 4448.9704 4496.83 7965.1082 -383.45563 0 1264200 -383.89004 -383.89004 -555.68869 -930.07459 -470.45176 -266.53971 -383.89004 0 1264300 -384.03532 -384.03532 37.207075 54.552321 2.6888758 54.380027 -384.03532 0 1264400 -384.04065 -384.04065 -14.002717 -36.219656 -0.74845399 -5.0400409 -384.04065 0 1264500 -384.04072 -384.04072 -0.60591876 -0.67411489 0.5261789 -1.6698203 -384.04072 0 1264600 -384.04072 -384.04072 -0.021320369 -0.16726208 0.22363272 -0.12033175 -384.04072 0 1264700 -384.04072 -384.04072 0.01428687 -0.058360019 0.10482272 -0.0036020949 -384.04072 0 1264800 -384.04072 -384.04072 -0.012252102 0.027497443 -0.039668241 -0.024585507 -384.04072 0 1264900 -384.04072 -384.04072 -0.00011792333 -0.00013704608 -0.00015526475 -6.1459177e-05 -384.04072 0 Loop time of 0.718613 on 1 procs for 771 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.455630414 -384.040715449 -384.040715449 Force two-norm initial, final = 12.5785 4.30449e-07 Force max component initial, final = 9.69309 1.92116e-07 Final line search alpha, max atom move = 1 1.92116e-07 Iterations, force evaluations = 771 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64042 | 0.64042 | 0.64042 | 0.0 | 89.12 Neigh | 0.0053141 | 0.0053141 | 0.0053141 | 0.0 | 0.74 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 2.02 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.11 Other | | 0.05745 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264900 -383.3849 -383.3849 3631.9214 2716.4556 2574.4597 5604.8488 -383.3849 0 1265000 -383.59998 -383.59998 -20.222314 -6.3580235 -62.847388 8.5384684 -383.59998 0 1265100 -383.6047 -383.6047 36.710857 10.671433 64.382463 35.078675 -383.6047 0 1265200 -383.60471 -383.60471 -0.089677632 -1.1396918 0.68139002 0.18926883 -383.60471 0 1265300 -383.60471 -383.60471 0.0019082883 0.0030977931 0.0012772899 0.0013497818 -383.60471 0 1265400 -383.60471 -383.60471 2.9540202e-07 2.8620246e-07 2.9663329e-07 3.0337033e-07 -383.60471 0 1265500 -383.60471 -383.60471 -2.7199868e-09 -3.0705588e-09 -3.9501471e-09 -1.1392545e-09 -383.60471 0 1265526 -383.60471 -383.60471 3.1234485e-09 2.5928091e-09 7.739514e-09 -9.6197754e-10 -383.60471 0 Loop time of 0.584634 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.384898284 -383.604711862 -383.604711862 Force two-norm initial, final = 8.44084 1.05655e-11 Force max component initial, final = 6.92017 9.62539e-12 Final line search alpha, max atom move = 1 9.62539e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52525 | 0.52525 | 0.52525 | 0.0 | 89.84 Neigh | 0.002887 | 0.002887 | 0.002887 | 0.0 | 0.49 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 1.99 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.12 Other | | 0.04402 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2190 ave 2190 max 2190 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: 15032 ave 15032 max 15032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15032 Ave neighs/atom = 129.586 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265526 -383.01873 -383.01873 2806.8329 1860.2669 1540.8698 5019.362 -383.01873 0 1265600 -383.19074 -383.19074 87.846539 103.3609 -95.660592 255.83931 -383.19074 0 1265700 -383.19931 -383.19931 18.905661 -45.014203 83.719332 18.011855 -383.19931 0 1265800 -383.19937 -383.19937 -0.10006208 -0.38148386 0.6257176 -0.54441998 -383.19937 0 1265900 -383.19937 -383.19937 -0.032475962 -0.14472544 0.10520512 -0.057907564 -383.19937 0 1266000 -383.19937 -383.19937 0.00014247253 0.00017578367 0.0001427475 0.00010888643 -383.19937 0 1266100 -383.19937 -383.19937 -4.5785982e-07 -4.8517174e-06 3.9291521e-06 -4.5101422e-07 -383.19937 0 1266191 -383.19937 -383.19937 -4.8584506e-09 -9.6622256e-11 -7.6748532e-09 -6.8038764e-09 -383.19937 0 Loop time of 0.634414 on 1 procs for 665 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.018729513 -383.199371634 -383.199371634 Force two-norm initial, final = 7.00789 1.91975e-11 Force max component initial, final = 6.2366 9.60643e-12 Final line search alpha, max atom move = 1 9.60643e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56385 | 0.56385 | 0.56385 | 0.0 | 88.88 Neigh | 0.0092478 | 0.0092478 | 0.0092478 | 0.0 | 1.46 Comm | 0.012893 | 0.012893 | 0.012893 | 0.0 | 2.03 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.11 Other | | 0.04758 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2271 ave 2271 max 2271 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: 14976 ave 14976 max 14976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14976 Ave neighs/atom = 129.103 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266191 -382.54918 -382.54918 2923.3979 3001.5328 1141.5221 4627.1387 -382.54918 0 1266200 -382.63521 -382.63521 2196.4544 1183.5223 3032.3306 2373.5102 -382.63521 0 1266300 -382.73023 -382.73023 -127.89575 -191.20063 -96.373316 -96.113285 -382.73023 0 1266400 -382.73094 -382.73094 4.0559424 2.124742 4.8403396 5.2027455 -382.73094 0 1266500 -382.73095 -382.73095 -0.067741185 -0.10399111 -0.1132208 0.013988357 -382.73095 0 1266580 -382.73095 -382.73095 -0.0032504269 -0.003351949 -0.0036529297 -0.0027464019 -382.73095 0 Loop time of 0.370744 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.54917557 -382.730948472 -382.730948472 Force two-norm initial, final = 7.10932 1.02512e-05 Force max component initial, final = 5.78462 4.59467e-06 Final line search alpha, max atom move = 1 4.59467e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33399 | 0.33399 | 0.33399 | 0.0 | 90.09 Neigh | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.22 Comm | 0.0072923 | 0.0072923 | 0.0072923 | 0.0 | 1.97 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.12 Other | | 0.02812 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266580 -381.83604 -381.83604 2578.6984 3435.3501 621.63265 3679.1124 -381.83604 0 1266600 -382.01094 -382.01094 152.58602 222.5008 131.80601 103.45125 -382.01094 0 1266700 -382.06597 -382.06597 -6.54916 -45.060543 -123.0567 148.46976 -382.06597 0 1266800 -382.06626 -382.06626 -2.3033742 3.801431 -10.194954 -0.51659995 -382.06626 0 1266900 -382.06627 -382.06627 0.23264588 0.22452085 0.46252553 0.010891251 -382.06627 0 1267000 -382.06627 -382.06627 0.0013050605 -0.013456329 -0.037292807 0.054664318 -382.06627 0 1267002 -382.06627 -382.06627 0.0056094759 0.0061283824 0.0063650458 0.0043349995 -382.06627 0 Loop time of 0.384447 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.836040543 -382.06626973 -382.06626973 Force two-norm initial, final = 6.53362 1.61413e-05 Force max component initial, final = 4.62566 8.04662e-06 Final line search alpha, max atom move = 1 8.04662e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34629 | 0.34629 | 0.34629 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084796 | 0.0084796 | 0.0084796 | 0.0 | 2.21 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.11 Other | | 0.02913 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 128.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267002 -381.03526 -381.03526 2847.9169 3906.3566 537.1951 4100.199 -381.03526 0 1267100 -381.30445 -381.30445 4.0543394 -1.1414126 15.05576 -1.7513292 -381.30445 0 1267200 -381.30794 -381.30794 1.6178214 24.86367 -11.955333 -8.0548731 -381.30794 0 1267300 -381.30795 -381.30795 -0.024494352 -0.41569392 1.1449575 -0.80274667 -381.30795 0 1267400 -381.30795 -381.30795 0.098195024 0.014533294 0.083485404 0.19656638 -381.30795 0 1267500 -381.30795 -381.30795 -0.0038388615 0.057432778 -0.04928584 -0.019663523 -381.30795 0 1267600 -381.30795 -381.30795 0.0028113934 -0.01344688 0.021794327 8.6733522e-05 -381.30795 0 1267700 -381.30795 -381.30795 0.0025336154 0.0041645664 -0.0015636278 0.0049999074 -381.30795 0 1267747 -381.30795 -381.30795 9.5449252e-05 0.00010461428 8.1963247e-05 9.9770226e-05 -381.30795 0 Loop time of 0.680734 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.035259427 -381.307952974 -381.307952974 Force two-norm initial, final = 7.47965 2.5422e-07 Force max component initial, final = 5.18389 1.32875e-07 Final line search alpha, max atom move = 1 1.32875e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61325 | 0.61325 | 0.61325 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013932 | 0.013932 | 0.013932 | 0.0 | 2.05 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.12 Other | | 0.05265 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2245 ave 2245 max 2245 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267747 -380.29358 -380.29358 2225.7722 2674.876 135.81673 3866.6238 -380.29358 0 1267800 -380.56228 -380.56228 -494.96065 -850.63987 -556.22425 -78.01783 -380.56228 0 1267900 -380.58013 -380.58013 -5.3257035 41.663488 -82.600433 24.959834 -380.58013 0 1268000 -380.58082 -380.58082 -1.2911278 0.13303615 -4.6853094 0.67888988 -380.58082 0 1268100 -380.58083 -380.58083 0.025030127 0.17672292 -0.028678415 -0.072954124 -380.58083 0 1268200 -380.58083 -380.58083 0.0050058991 0.0030422052 0.0052904874 0.0066850047 -380.58083 0 1268300 -380.58083 -380.58083 0.0002859602 0.00034963217 0.00059444298 -8.6194548e-05 -380.58083 0 1268400 -380.58083 -380.58083 2.5667939e-05 0.00010047497 2.9188992e-06 -2.6390055e-05 -380.58083 0 1268500 -380.58083 -380.58083 -1.3235584e-08 -1.9052856e-08 -1.2086366e-08 -8.5675322e-09 -380.58083 0 1268556 -380.58083 -380.58083 -3.3177795e-10 -2.241354e-10 4.1446642e-09 -4.9158627e-09 -380.58083 0 Loop time of 0.748206 on 1 procs for 809 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.293578691 -380.580834831 -380.580834831 Force two-norm initial, final = 6.45624 1.28489e-11 Force max component initial, final = 4.91461 6.25355e-12 Final line search alpha, max atom move = 1 6.25355e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67403 | 0.67403 | 0.67403 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 2.05 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.11 Other | | 0.05786 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268556 -379.84829 -379.84829 2228.0413 2532.2213 134.02274 4017.8798 -379.84829 0 1268600 -380.08903 -380.08903 -168.05719 -923.01514 452.47989 -33.636324 -380.08903 0 1268700 -380.10534 -380.10534 -11.540602 -55.81936 18.851547 2.3460062 -380.10534 0 1268800 -380.10585 -380.10585 0.23605459 0.091618619 0.83635082 -0.21980568 -380.10585 0 1268900 -380.10586 -380.10586 0.030252783 0.074425869 -0.060224776 0.076557255 -380.10586 0 1269000 -380.10586 -380.10586 8.6655335e-05 6.4686672e-05 0.00015353221 4.174712e-05 -380.10586 0 1269100 -380.10586 -380.10586 -1.5999987e-08 -5.4599567e-08 7.9415641e-08 -7.2816035e-08 -380.10586 0 1269200 -380.10586 -380.10586 -4.3985174e-09 -1.5134245e-08 2.087861e-09 -1.4916841e-10 -380.10586 0 1269259 -380.10586 -380.10586 -2.7196746e-10 9.2688255e-10 -1.2801642e-09 -4.6262072e-10 -380.10586 0 Loop time of 0.654408 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.848289144 -380.10585777 -380.10585777 Force two-norm initial, final = 6.53372 3.78107e-12 Force max component initial, final = 5.13472 1.64506e-12 Final line search alpha, max atom move = 1 1.64506e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59087 | 0.59087 | 0.59087 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 2.01 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.12 Other | | 0.04947 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2241 ave 2241 max 2241 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269259 -379.66775 -379.66775 1092.1377 516.46831 28.609535 2731.3354 -379.66775 0 1269300 -379.83486 -379.83486 -9.7823334 1.238878 -53.537763 22.951885 -379.83486 0 1269400 -379.84265 -379.84265 -7.8232222 -38.461833 -33.559585 48.551751 -379.84265 0 1269500 -379.84292 -379.84292 3.2831644 9.1677685 -0.60073351 1.2824583 -379.84292 0 1269600 -379.84293 -379.84293 -0.11917101 -0.4904053 -0.55615248 0.68904475 -379.84293 0 1269700 -379.84293 -379.84293 0.0011648603 0.00023644182 -0.0075171546 0.010775294 -379.84293 0 1269800 -379.84293 -379.84293 0.00010541078 -0.0020502076 -0.0008831299 0.0032495698 -379.84293 0 1269900 -379.84293 -379.84293 2.0591202e-07 -4.2136629e-06 2.1724617e-05 -1.6893218e-05 -379.84293 0 1269988 -379.84293 -379.84293 -2.7086317e-07 -2.7651549e-07 -4.2121684e-07 -1.1485718e-07 -379.84293 0 Loop time of 0.652945 on 1 procs for 729 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.667746103 -379.842930724 -379.842930724 Force two-norm initial, final = 4.11655 7.20557e-10 Force max component initial, final = 3.51076 5.42885e-10 Final line search alpha, max atom move = 1 5.42885e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58786 | 0.58786 | 0.58786 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 2.02 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.12 Other | | 0.05099 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269988 -379.61745 -379.61745 364.86745 -153.36155 -416.1425 1664.1064 -379.61745 0 1270000 -379.76472 -379.76472 184.83239 110.3957 166.33631 277.76517 -379.76472 0 1270100 -379.79333 -379.79333 -4.5473954 -32.178243 27.175058 -8.6390015 -379.79333 0 1270200 -379.7948 -379.7948 -0.72321353 4.7540126 -11.151017 4.2273641 -379.7948 0 1270300 -379.79485 -379.79485 -1.2604499 -1.0659214 -1.152393 -1.5630354 -379.79485 0 1270400 -379.79485 -379.79485 0.0010333056 0.005662531 -0.01245897 0.0098963561 -379.79485 0 1270500 -379.79485 -379.79485 -1.0442311e-05 1.8655893e-05 -0.0001422567 9.2273879e-05 -379.79485 0 1270600 -379.79485 -379.79485 -4.6802611e-08 -4.6743133e-07 -1.0770633e-06 1.4040868e-06 -379.79485 0 1270691 -379.79485 -379.79485 -2.0002404e-09 -5.8224771e-09 2.8034583e-09 -2.9817024e-09 -379.79485 0 Loop time of 0.661025 on 1 procs for 703 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.617449135 -379.794851236 -379.794851236 Force two-norm initial, final = 2.9216 1.63231e-11 Force max component initial, final = 2.14599 7.52708e-12 Final line search alpha, max atom move = 1 7.52708e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59763 | 0.59763 | 0.59763 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013081 | 0.013081 | 0.013081 | 0.0 | 1.98 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.11 Other | | 0.04943 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270691 -379.77358 -379.77358 -611.21839 -1008.3312 -867.91187 42.587926 -379.77358 0 1270700 -379.90389 -379.90389 747.97752 142.84451 1177.5674 923.52063 -379.90389 0 1270800 -379.91709 -379.91709 122.45615 86.444863 126.4036 154.52 -379.91709 0 1270900 -379.91734 -379.91734 -4.5865635 -3.727039 -5.7042806 -4.3283709 -379.91734 0 1271000 -379.91735 -379.91735 0.8985856 1.192566 0.81992671 0.68326411 -379.91735 0 1271100 -379.91735 -379.91735 -0.0062876303 -0.011030473 -0.0014808444 -0.0063515737 -379.91735 0 1271200 -379.91735 -379.91735 -3.41191e-07 -2.290771e-07 -4.832393e-07 -3.1125661e-07 -379.91735 0 1271300 -379.91735 -379.91735 -4.9608766e-09 -1.1657723e-09 -2.3836122e-09 -1.1333245e-08 -379.91735 0 1271329 -379.91735 -379.91735 -3.5455772e-09 -3.4835999e-09 -2.4948585e-10 -6.9036459e-09 -379.91735 0 Loop time of 0.576685 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.773584523 -379.917345163 -379.917345163 Force two-norm initial, final = 2.35349 1.02739e-11 Force max component initial, final = 1.30235 8.91074e-12 Final line search alpha, max atom move = 1 8.91074e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51584 | 0.51584 | 0.51584 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015873 | 0.015873 | 0.015873 | 0.0 | 2.75 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.12 Other | | 0.04415 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271329 -380.05075 -380.05075 -1283.0587 -1929.948 -1183.1515 -736.07665 -380.05075 0 1271400 -380.21666 -380.21666 23.091247 4.0096485 8.8378538 56.426238 -380.21666 0 1271500 -380.21788 -380.21788 12.321677 0.38582764 15.152926 21.426278 -380.21788 0 1271600 -380.21788 -380.21788 1.2839066 2.572726 -0.49489941 1.7738932 -380.21788 0 1271700 -380.21788 -380.21788 -0.95558193 -1.5695658 -0.71564601 -0.58153397 -380.21788 0 1271800 -380.21788 -380.21788 -0.00029738368 -0.00039336874 -0.00023962915 -0.00025915314 -380.21788 0 1271900 -380.21788 -380.21788 -5.7274071e-05 3.0119797e-05 -0.00015066749 -5.1274518e-05 -380.21788 0 1272000 -380.21788 -380.21788 -1.2341752e-06 2.6994448e-06 -4.082884e-06 -2.3190863e-06 -380.21788 0 1272095 -380.21788 -380.21788 -8.5919549e-09 8.6022272e-09 -1.9031014e-08 -1.5347078e-08 -380.21788 0 Loop time of 0.691487 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.050745988 -380.21788305 -380.21788305 Force two-norm initial, final = 3.3895 3.35479e-11 Force max component initial, final = 2.49148 2.44864e-11 Final line search alpha, max atom move = 1 2.44864e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62355 | 0.62355 | 0.62355 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 2.02 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.12 Other | | 0.05303 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272095 -380.46255 -380.46255 -1642.086 -1916.7879 -1633.725 -1375.745 -380.46255 0 1272100 -380.5688 -380.5688 -112.46104 -150.99163 -326.83744 140.44594 -380.5688 0 1272200 -380.6419 -380.6419 -8.0555213 -25.719692 46.589707 -45.036579 -380.6419 0 1272300 -380.64351 -380.64351 -5.7540657 -9.8079208 0.68438026 -8.1386564 -380.64351 0 1272400 -380.64355 -380.64355 0.084086396 -1.4566096 2.7940011 -1.0851323 -380.64355 0 1272500 -380.64355 -380.64355 0.014548161 -0.16386465 0.11606042 0.091448721 -380.64355 0 1272600 -380.64355 -380.64355 5.076446e-06 -4.1637102e-05 6.3407605e-05 -6.5411647e-06 -380.64355 0 1272700 -380.64355 -380.64355 3.4910886e-07 3.0610139e-07 -3.2338546e-07 1.0646106e-06 -380.64355 0 1272790 -380.64355 -380.64355 -1.1568271e-08 -8.4206771e-09 -9.9245931e-09 -1.6359541e-08 -380.64355 0 Loop time of 0.629461 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.462552641 -380.643547247 -380.643547247 Force two-norm initial, final = 3.88419 2.79088e-11 Force max component initial, final = 2.467 2.10487e-11 Final line search alpha, max atom move = 1 2.10487e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56898 | 0.56898 | 0.56898 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012428 | 0.012428 | 0.012428 | 0.0 | 1.97 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.13 Other | | 0.04712 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272790 -380.90654 -380.90654 -1922.4406 -2283.0875 -2046.0227 -1438.2117 -380.90654 0 1272800 -381.03526 -381.03526 -84.790249 -180.64805 -963.02067 889.29797 -381.03526 0 1272900 -381.14229 -381.14229 -354.68127 -56.08809 -576.9052 -431.05051 -381.14229 0 1273000 -381.15458 -381.15458 -0.80154933 -0.046801801 -3.1856068 0.82776059 -381.15458 0 1273100 -381.15459 -381.15459 -0.087458175 0.70762859 0.76670226 -1.7367054 -381.15459 0 1273200 -381.15459 -381.15459 0.0075662664 0.014572118 -0.0084595236 0.016586205 -381.15459 0 1273300 -381.15459 -381.15459 -7.3294736e-08 6.1881861e-05 9.1395692e-05 -0.00015349744 -381.15459 0 1273381 -381.15459 -381.15459 -8.4220006e-08 -1.8512037e-06 -3.9389534e-08 1.6379332e-06 -381.15459 0 Loop time of 0.576914 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.906542067 -381.154587861 -381.154587861 Force two-norm initial, final = 4.45628 3.29738e-09 Force max component initial, final = 2.9245 2.35125e-09 Final line search alpha, max atom move = 1 2.35125e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50977 | 0.50977 | 0.50977 | 0.0 | 88.36 Neigh | 0.014915 | 0.014915 | 0.014915 | 0.0 | 2.59 Comm | 0.011434 | 0.011434 | 0.011434 | 0.0 | 1.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.11 Other | | 0.04002 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273381 -381.48591 -381.48591 -2557.5454 -3500.4876 -2274.619 -1897.5295 -381.48591 0 1273400 -381.66334 -381.66334 -406.88795 -601.39854 -738.84098 119.57567 -381.66334 0 1273500 -384.52315 -384.52315 741.51983 1905.923 -53.897322 372.53385 -384.52315 0 1273600 -384.58486 -384.58486 22.008004 1.7175298 83.957724 -19.651241 -384.58486 0 1273700 -384.58548 -384.58548 5.621567 4.612382 8.7147587 3.5375603 -384.58548 0 1273800 -384.58548 -384.58548 -0.039906696 0.007337839 -0.078483744 -0.048574184 -384.58548 0 1273900 -384.58548 -384.58548 -0.077306303 -0.021970835 -0.10851192 -0.10143615 -384.58548 0 1273949 -384.58548 -384.58548 0.04759488 0.038177567 0.034449035 0.070158037 -384.58548 0 Loop time of 0.556225 on 1 procs for 568 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.485905686 -384.585480264 -384.585480264 Force two-norm initial, final = 5.87766 0.000110844 Force max component initial, final = 4.44973 8.91481e-05 Final line search alpha, max atom move = 1 8.91481e-05 Iterations, force evaluations = 568 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47447 | 0.47447 | 0.47447 | 0.0 | 85.30 Neigh | 0.028565 | 0.028565 | 0.028565 | 0.0 | 5.14 Comm | 0.012171 | 0.012171 | 0.012171 | 0.0 | 2.19 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.12 Other | | 0.04024 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273949 -384.69946 -384.69946 -1129.981 -1604.3122 -1206.9268 -578.70412 -384.69946 0 1274000 -384.77273 -384.77273 -63.266566 -260.46766 -76.618532 147.2865 -384.77273 0 1274100 -384.7775 -384.7775 -2.7745847 -27.234667 -5.9797897 24.890703 -384.7775 0 1274200 -384.77759 -384.77759 -3.4636291 1.6090461 -6.6030552 -5.3968782 -384.77759 0 1274300 -384.77759 -384.77759 -0.00097008469 0.00026282887 -0.00077572098 -0.002397362 -384.77759 0 1274400 -384.77759 -384.77759 1.6152435e-08 2.1166563e-08 2.5719479e-08 1.571262e-09 -384.77759 0 1274468 -384.77759 -384.77759 -6.5117057e-09 -1.1937017e-09 -1.3783552e-08 -4.5578639e-09 -384.77759 0 Loop time of 0.467694 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.69946276 -384.777587462 -384.777587462 Force two-norm initial, final = 2.68789 1.81905e-11 Force max component initial, final = 1.98496 1.70376e-11 Final line search alpha, max atom move = 1 1.70376e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42315 | 0.42315 | 0.42315 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091996 | 0.0091996 | 0.0091996 | 0.0 | 1.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.03469 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274468 -384.82835 -384.82835 -1011.8264 -1277.7918 -657.4068 -1100.2807 -384.82835 0 1274500 -384.88136 -384.88136 134.55673 -189.69555 275.06018 318.30555 -384.88136 0 1274600 -384.88672 -384.88672 -9.2719848 7.7232 -65.149269 29.610114 -384.88672 0 1274700 -384.88681 -384.88681 0.008814031 0.063345419 0.11789445 -0.15479778 -384.88681 0 1274800 -384.88681 -384.88681 4.237064e-05 5.6166118e-05 3.3424835e-05 3.7520967e-05 -384.88681 0 1274824 -384.88681 -384.88681 1.6127738e-07 3.9766676e-07 3.5425707e-07 -2.680917e-07 -384.88681 0 Loop time of 0.343765 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.828354095 -384.886812923 -384.886812923 Force two-norm initial, final = 2.32919 1.23681e-09 Force max component initial, final = 1.57857 4.91109e-10 Final line search alpha, max atom move = 1 4.91109e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31136 | 0.31136 | 0.31136 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065656 | 0.0065656 | 0.0065656 | 0.0 | 1.91 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.11 Other | | 0.02537 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274824 -384.91935 -384.91935 -711.26876 -910.9854 -193.1278 -1029.6931 -384.91935 0 1274900 -384.9743 -384.9743 -66.585876 -13.515539 -36.184042 -150.05805 -384.9743 0 1275000 -384.97508 -384.97508 -10.144746 -17.774313 -1.8303098 -10.829616 -384.97508 0 1275100 -384.97508 -384.97508 -0.099953308 0.015702787 0.17680983 -0.49237254 -384.97508 0 1275200 -384.97508 -384.97508 -5.7244263e-05 -5.5955852e-05 -5.934792e-05 -5.6429016e-05 -384.97508 0 1275284 -384.97508 -384.97508 -2.8978362e-09 -7.1253606e-09 1.7903041e-10 -1.7471783e-09 -384.97508 0 Loop time of 0.443432 on 1 procs for 460 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.919347992 -384.975084449 -384.975084449 Force two-norm initial, final = 1.8245 9.54294e-12 Force max component initial, final = 1.27029 8.79367e-12 Final line search alpha, max atom move = 1 8.79367e-12 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40194 | 0.40194 | 0.40194 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086055 | 0.0086055 | 0.0086055 | 0.0 | 1.94 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.12 Other | | 0.03229 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275284 -385.07407 -385.07407 194.58641 392.67636 148.83886 42.244011 -385.07407 0 1275300 -385.11378 -385.11378 -93.713299 -281.8917 -139.9707 140.7225 -385.11378 0 1275400 -385.12685 -385.12685 4.664376 46.732147 -4.5773592 -28.16166 -385.12685 0 1275500 -385.12697 -385.12697 -0.03876469 0.038394008 -0.12482471 -0.029863368 -385.12697 0 1275600 -385.12697 -385.12697 -0.02237668 -0.015165185 0.084845179 -0.13681003 -385.12697 0 1275700 -385.12697 -385.12697 -6.5261655e-05 0.00018591385 -0.0008792297 0.00049753089 -385.12697 0 1275800 -385.12697 -385.12697 -2.8485569e-08 -1.0307275e-07 3.2154733e-08 -1.4538693e-08 -385.12697 0 1275839 -385.12697 -385.12697 -4.6608079e-09 -4.2718975e-09 -5.9111643e-09 -3.7993621e-09 -385.12697 0 Loop time of 0.514457 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.074073324 -385.126970572 -385.126970572 Force two-norm initial, final = 0.801394 1.0522e-11 Force max component initial, final = 0.484221 7.29404e-12 Final line search alpha, max atom move = 1 7.29404e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46513 | 0.46513 | 0.46513 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010202 | 0.010202 | 0.010202 | 0.0 | 1.98 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.11 Other | | 0.03842 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275839 -385.25928 -385.25928 -451.97665 -220.92053 149.61534 -1284.6248 -385.25928 0 1275900 -385.29921 -385.29921 81.769741 59.709877 76.411294 109.18805 -385.29921 0 1276000 -385.29978 -385.29978 5.3814441 -1.2956781 10.761023 6.6789877 -385.29978 0 1276100 -385.29978 -385.29978 1.0412982 -0.47869226 0.73845691 2.86413 -385.29978 0 1276200 -385.29978 -385.29978 -0.063778838 0.057195767 -0.70441627 0.45588399 -385.29978 0 1276300 -385.29978 -385.29978 -0.00018064689 -0.00041461288 -0.00028542814 0.00015810035 -385.29978 0 1276400 -385.29978 -385.29978 5.0892926e-08 7.9860641e-08 2.3551138e-08 4.9267e-08 -385.29978 0 1276457 -385.29978 -385.29978 -1.5119711e-09 -4.369986e-09 -1.6763107e-09 1.5103833e-09 -385.29978 0 Loop time of 0.588706 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.259279495 -385.299782623 -385.299782623 Force two-norm initial, final = 1.71672 6.94994e-12 Force max component initial, final = 1.5848 5.38565e-12 Final line search alpha, max atom move = 1 5.38565e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52827 | 0.52827 | 0.52827 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01617 | 0.01617 | 0.01617 | 0.0 | 2.75 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.12 Other | | 0.04343 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276457 -385.36323 -385.36323 -6.2889894 1420.9173 -51.763013 -1388.0212 -385.36323 0 1276500 -385.40661 -385.40661 -68.210433 -137.61706 24.360888 -91.375123 -385.40661 0 1276600 -385.40982 -385.40982 -39.404938 -40.053597 -33.096966 -45.064252 -385.40982 0 1276700 -385.40983 -385.40983 0.55698338 1.341441 -1.0553393 1.3848484 -385.40983 0 1276800 -385.40983 -385.40983 1.1062492 1.0668253 0.98299749 1.2689248 -385.40983 0 1276900 -385.40983 -385.40983 -0.00071249861 -0.027403077 0.00077780839 0.024487772 -385.40983 0 1277000 -385.40983 -385.40983 1.245414e-05 4.6972501e-05 -9.3450528e-05 8.3840447e-05 -385.40983 0 1277070 -385.40983 -385.40983 1.5347937e-08 -4.3770555e-07 -6.025591e-07 1.0863085e-06 -385.40983 0 Loop time of 0.582306 on 1 procs for 613 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.363229327 -385.409826372 -385.409826372 Force two-norm initial, final = 2.48962 1.71124e-09 Force max component initial, final = 1.75114 1.34153e-09 Final line search alpha, max atom move = 1 1.34153e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52695 | 0.52695 | 0.52695 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011568 | 0.011568 | 0.011568 | 0.0 | 1.99 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.12 Other | | 0.04293 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277070 -385.11826 -385.11826 1435.4094 4656.9574 65.447288 -416.17665 -385.11826 0 1277100 -385.14655 -385.14655 92.000846 9.2908612 104.11901 162.59266 -385.14655 0 1277200 -385.14738 -385.14738 -8.7666497 -6.8231187 -8.1506113 -11.326219 -385.14738 0 1277300 -385.14746 -385.14746 -3.9322575 -0.46420112 -7.1730851 -4.1594863 -385.14746 0 1277400 -385.22147 -385.22147 -40.790402 -132.03616 -41.986121 51.651077 -385.22147 0 1277500 -385.32474 -385.32474 39.452843 -29.364683 234.71392 -86.990707 -385.32474 0 1277600 -385.33199 -385.33199 15.059808 -10.439351 26.814069 28.804705 -385.33199 0 1277700 -385.33202 -385.33202 0.8305423 0.60025065 0.15611574 1.7352605 -385.33202 0 1277800 -385.33202 -385.33202 -0.012584096 -0.016668254 -0.031842 0.010757965 -385.33202 0 1277893 -385.33202 -385.33202 7.665929e-05 0.00016281427 1.6714755e-05 5.0448845e-05 -385.33202 0 Loop time of 0.783588 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.118256893 -385.332019348 -385.332019348 Force two-norm initial, final = 5.76447 2.20632e-07 Force max component initial, final = 5.73029 1.96478e-07 Final line search alpha, max atom move = 1 1.96478e-07 Iterations, force evaluations = 823 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70615 | 0.70615 | 0.70615 | 0.0 | 90.12 Neigh | 0.0043232 | 0.0043232 | 0.0043232 | 0.0 | 0.55 Comm | 0.015391 | 0.015391 | 0.015391 | 0.0 | 1.96 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.12 Other | | 0.05666 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277893 -384.63663 -384.63663 657.6754 2913.1287 50.735999 -990.83848 -384.63663 0 1277900 -385.13808 -385.13808 315.59728 293.96451 378.4835 274.34381 -385.13808 0 1278000 -385.8386 -385.8386 -609.184 -1517.4809 237.80385 -547.87499 -385.8386 0 1278100 -385.85181 -385.85181 -7.4895651 -1.196242 -8.8742311 -12.398222 -385.85181 0 1278200 -385.85182 -385.85182 0.065155293 0.033948026 0.10700814 0.054509711 -385.85182 0 1278300 -385.85182 -385.85182 -1.7035201e-07 -2.3225736e-07 -1.0029953e-07 -1.7849915e-07 -385.85182 0 1278344 -385.85182 -385.85182 -3.9898029e-09 -3.5335404e-09 -1.6239442e-08 7.8035736e-09 -385.85182 0 Loop time of 0.440763 on 1 procs for 451 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.636634569 -385.851816245 -385.851816245 Force two-norm initial, final = 4.101 2.23259e-11 Force max component initial, final = 3.55381 1.9507e-11 Final line search alpha, max atom move = 1 1.9507e-11 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39767 | 0.39767 | 0.39767 | 0.0 | 90.22 Neigh | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.31 Comm | 0.0085762 | 0.0085762 | 0.0085762 | 0.0 | 1.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.12 Other | | 0.03253 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15728 ave 15728 max 15728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15728 Ave neighs/atom = 135.586 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278344 -384.06764 -384.06764 4032.4128 7273.8914 -342.5812 5165.9283 -384.06764 0 1278400 -384.64561 -384.64561 -122.28159 -105.6973 -244.68517 -16.462301 -384.64561 0 1278500 -384.64996 -384.64996 -5.1739187 -5.565833 3.5500256 -13.505949 -384.64996 0 1278600 -384.65 -384.65 0.57381359 0.66604243 0.012304246 1.0430941 -384.65 0 1278700 -384.65 -384.65 -0.0018938731 0.0018833941 0.034133224 -0.041698238 -384.65 0 1278800 -384.65 -384.65 -3.772122e-06 -4.0765277e-06 -3.665315e-06 -3.5745233e-06 -384.65 0 1278820 -384.65 -384.65 -8.6065103e-07 -2.4634039e-06 1.1479693e-06 -1.2665184e-06 -384.65 0 Loop time of 0.457994 on 1 procs for 476 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.067636459 -384.649997874 -384.649997874 Force two-norm initial, final = 10.9498 3.622e-09 Force max component initial, final = 8.72101 2.96734e-09 Final line search alpha, max atom move = 1 2.96734e-09 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41412 | 0.41412 | 0.41412 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092902 | 0.0092902 | 0.0092902 | 0.0 | 2.03 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.03393 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15796 Ave neighs/atom = 136.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278820 -381.75114 -381.75114 4584.8526 5111.6628 -1597.8046 10240.699 -381.75114 0 1278900 -383.00234 -383.00234 176.42212 -332.13562 -86.771298 948.17329 -383.00234 0 1279000 -383.04579 -383.04579 -35.928291 -23.561191 -249.79845 165.57476 -383.04579 0 1279100 -383.17698 -383.17698 42.379247 445.92914 -208.11321 -110.67818 -383.17698 0 1279200 -383.18065 -383.18065 -58.328171 -131.86141 -68.76823 25.645124 -383.18065 0 1279300 -383.18082 -383.18082 1.4350592 0.41016932 2.1972208 1.6977874 -383.18082 0 1279400 -383.18083 -383.18083 -0.23168643 0.36267799 -0.44115105 -0.61658623 -383.18083 0 1279500 -383.18083 -383.18083 0.083136074 0.09845386 0.056340621 0.094613741 -383.18083 0 1279517 -383.18083 -383.18083 0.069284592 0.0080476478 0.086260567 0.11354556 -383.18083 0 Loop time of 0.651653 on 1 procs for 697 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.751144557 -383.180825641 -383.180825641 Force two-norm initial, final = 14.2948 0.000176257 Force max component initial, final = 12.3294 0.000134955 Final line search alpha, max atom move = 1 0.000134955 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58304 | 0.58304 | 0.58304 | 0.0 | 89.47 Neigh | 0.0067399 | 0.0067399 | 0.0067399 | 0.0 | 1.03 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 1.95 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.20 Other | | 0.04773 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 16 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279517 -381.6645 -381.6645 3268.5288 1237.683 -926.13849 9494.0419 -381.6645 0 1279600 -382.21991 -382.21991 -67.516034 -30.199582 -252.38793 80.039414 -382.21991 0 1279700 -382.22432 -382.22432 -7.0885876 -28.598504 22.097262 -14.764521 -382.22432 0 1279800 -382.22434 -382.22434 0.18481801 -0.005851938 0.11250105 0.44780491 -382.22434 0 1279900 -382.22434 -382.22434 -0.019363364 -0.034335087 -0.0096264583 -0.014128546 -382.22434 0 1280000 -382.22434 -382.22434 -8.5867863e-05 -5.258834e-05 -0.00016125578 -4.3759465e-05 -382.22434 0 1280003 -382.22434 -382.22434 -0.00014254508 -0.00010323238 -0.00016765772 -0.00015674513 -382.22434 0 Loop time of 0.463839 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.664502753 -382.224340415 -382.224340415 Force two-norm initial, final = 12.0697 3.11249e-07 Force max component initial, final = 11.6583 2.07787e-07 Final line search alpha, max atom move = 1 2.07787e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41824 | 0.41824 | 0.41824 | 0.0 | 90.17 Neigh | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.26 Comm | 0.0090528 | 0.0090528 | 0.0090528 | 0.0 | 1.95 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.12 Other | | 0.0347 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280003 -381.25079 -381.25079 3639.0862 2054.506 -179.17004 9041.9226 -381.25079 0 1280100 -381.67932 -381.67932 42.58899 81.590453 -52.747897 98.924415 -381.67932 0 1280200 -381.68337 -381.68337 9.7889016 16.439564 -0.37164098 13.298782 -381.68337 0 1280300 -381.68344 -381.68344 0.63169101 -1.02616 1.7697766 1.1514564 -381.68344 0 1280400 -381.68344 -381.68344 -0.05963013 -0.068244871 -0.015422519 -0.095223002 -381.68344 0 1280500 -381.68344 -381.68344 -0.0029746652 -0.0024791683 0.0083342173 -0.014779045 -381.68344 0 1280600 -381.68344 -381.68344 -2.0996261e-05 -1.3541047e-05 -2.8511395e-05 -2.0936342e-05 -381.68344 0 1280700 -381.68344 -381.68344 -4.5757717e-07 -5.5764283e-07 -6.334694e-07 -1.8161928e-07 -381.68344 0 1280749 -381.68344 -381.68344 3.1017946e-09 1.6385321e-08 -1.2062016e-09 -5.8737354e-09 -381.68344 0 Loop time of 0.719599 on 1 procs for 746 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.250789015 -381.683443315 -381.683443315 Force two-norm initial, final = 11.6225 4.6456e-11 Force max component initial, final = 11.2019 2.05793e-11 Final line search alpha, max atom move = 1 2.05793e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64054 | 0.64054 | 0.64054 | 0.0 | 89.01 Neigh | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.28 Comm | 0.013978 | 0.013978 | 0.013978 | 0.0 | 1.94 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.11 Other | | 0.06208 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280749 -381.24361 -381.24361 1806.2444 -107.50268 -366.96003 5893.1961 -381.24361 0 1280800 -381.36409 -381.36409 -141.9071 -42.080026 34.769538 -418.41081 -381.36409 0 1280900 -381.43075 -381.43075 500.90079 374.20826 498.6492 629.8449 -381.43075 0 1281000 -381.43339 -381.43339 -4.0394212 -6.7515363 2.9927898 -8.3595171 -381.43339 0 1281100 -381.43361 -381.43361 -0.6329366 -0.48276591 -1.5114169 0.095373019 -381.43361 0 1281200 -381.43362 -381.43362 0.18326837 0.4283055 0.19252175 -0.071022133 -381.43362 0 1281300 -381.43362 -381.43362 0.040779679 0.014177412 0.00054684831 0.10761478 -381.43362 0 1281400 -381.43362 -381.43362 0.023794254 -0.0088495211 0.0079865097 0.072245773 -381.43362 0 1281500 -381.43362 -381.43362 0.00058900988 -0.0082900861 0.0055271484 0.0045299674 -381.43362 0 1281600 -381.43362 -381.43362 1.3044307e-07 1.0047012e-06 5.1947835e-06 -5.8081555e-06 -381.43362 0 1281700 -381.43362 -381.43362 -1.6608292e-08 -2.5123569e-08 -9.32957e-09 -1.5371737e-08 -381.43362 0 1281760 -381.43362 -381.43362 -3.4442004e-09 -2.8253755e-09 -3.1309935e-09 -4.3762321e-09 -381.43362 0 Loop time of 0.949507 on 1 procs for 1011 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.243605285 -381.433615735 -381.433615735 Force two-norm initial, final = 7.481 1.08467e-11 Force max component initial, final = 7.37982 5.47853e-12 Final line search alpha, max atom move = 1 5.47853e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83168 | 0.83168 | 0.83168 | 0.0 | 87.59 Neigh | 0.026406 | 0.026406 | 0.026406 | 0.0 | 2.78 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 2.10 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.12 Other | | 0.07021 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281760 -381.31201 -381.31201 1510.5285 776.63787 -19.470565 3774.4183 -381.31201 0 1281800 -381.36785 -381.36785 259.36667 38.371111 329.34959 410.3793 -381.36785 0 1281900 -381.37676 -381.37676 -5.59768 -9.4146853 8.7189316 -16.097286 -381.37676 0 1282000 -381.37682 -381.37682 -0.87066808 0.24128705 -1.373686 -1.4796053 -381.37682 0 1282100 -381.37682 -381.37682 0.058497121 -0.12213661 0.15881852 0.13880945 -381.37682 0 1282200 -381.37682 -381.37682 -0.027866757 0.046988012 -0.11837049 -0.012217791 -381.37682 0 1282300 -381.37682 -381.37682 -0.0035138339 0.0021318824 -0.0092582767 -0.0034151072 -381.37682 0 1282400 -381.37682 -381.37682 -3.2559922e-05 8.8831574e-06 4.6031429e-05 -0.00015259435 -381.37682 0 1282500 -381.37682 -381.37682 -1.740104e-07 -1.0329221e-07 -1.8845257e-07 -2.3028642e-07 -381.37682 0 1282600 -381.37682 -381.37682 -3.6966061e-08 -2.8210196e-08 -6.2270234e-08 -2.0417752e-08 -381.37682 0 1282638 -381.37682 -381.37682 8.0593012e-11 1.2347915e-09 4.5612945e-10 -1.4491419e-09 -381.37682 0 Loop time of 0.799049 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.312011592 -381.37681552 -381.37681552 Force two-norm initial, final = 4.9459 3.29514e-12 Force max component initial, final = 4.76839 1.83149e-12 Final line search alpha, max atom move = 1 1.83149e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72056 | 0.72056 | 0.72056 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016098 | 0.016098 | 0.016098 | 0.0 | 2.01 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.12 Other | | 0.06123 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282638 -381.33367 -381.33367 1817.5045 2003.0261 662.28433 2787.2029 -381.33367 0 1282700 -381.3802 -381.3802 -43.877836 -64.691933 8.5055357 -75.447112 -381.3802 0 1282800 -381.38196 -381.38196 -33.589431 -48.981763 -48.749124 -3.0374062 -381.38196 0 1282900 -381.382 -381.382 0.95053807 1.7053376 0.56670123 0.57957538 -381.382 0 1283000 -381.382 -381.382 0.32268289 -0.16260116 0.63194551 0.4987043 -381.382 0 1283100 -381.382 -381.382 -0.00080024605 -0.0010387814 -0.0011897142 -0.00017224256 -381.382 0 1283200 -381.382 -381.382 -1.9488285e-05 -3.6551925e-05 -5.8357023e-06 -1.6077227e-05 -381.382 0 1283233 -381.382 -381.382 -1.826692e-07 -2.806644e-06 2.643932e-06 -3.8529567e-07 -381.382 0 Loop time of 0.542511 on 1 procs for 595 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.333668747 -381.382002694 -381.382002694 Force two-norm initial, final = 4.48618 4.96473e-09 Force max component initial, final = 3.53399 3.56719e-09 Final line search alpha, max atom move = 1 3.56719e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48801 | 0.48801 | 0.48801 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011094 | 0.011094 | 0.011094 | 0.0 | 2.04 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.12 Other | | 0.04262 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283233 -381.22145 -381.22145 2146.5434 2629.9577 1713.0361 2096.6363 -381.22145 0 1283300 -381.26821 -381.26821 145.97708 165.7483 321.59906 -49.416122 -381.26821 0 1283400 -381.27071 -381.27071 -4.8578754 -42.273908 32.075734 -4.3754523 -381.27071 0 1283500 -381.27083 -381.27083 -1.9014758 -10.126351 3.551844 0.87007913 -381.27083 0 1283600 -381.27084 -381.27084 0.10774969 0.071651544 0.076045757 0.17555176 -381.27084 0 1283700 -381.27084 -381.27084 -4.861142e-06 -0.0002334195 0.001709125 -0.001490289 -381.27084 0 1283800 -381.27084 -381.27084 -5.0499022e-07 -3.0170245e-07 -2.8238528e-07 -9.3088293e-07 -381.27084 0 1283899 -381.27084 -381.27084 1.2734009e-09 3.7087111e-09 9.7510567e-10 -8.6361414e-10 -381.27084 0 Loop time of 0.608864 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.221445738 -381.270838225 -381.270838225 Force two-norm initial, final = 4.83881 6.22824e-12 Force max component initial, final = 3.34796 4.73231e-12 Final line search alpha, max atom move = 1 4.73231e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.548 | 0.548 | 0.548 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012702 | 0.012702 | 0.012702 | 0.0 | 2.09 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.13 Other | | 0.04726 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283899 -380.86086 -380.86086 2258.5255 2875.0141 2073.6352 1826.9274 -380.86086 0 1283900 -380.86511 -380.86511 -247.37379 38.322049 -316.53986 -463.90356 -380.86511 0 1284000 -380.95433 -380.95433 -8.384587 -20.919738 -9.1583965 4.9243736 -380.95433 0 1284100 -380.9553 -380.9553 0.96809093 2.1871687 0.52796207 0.18914202 -380.9553 0 1284200 -380.95531 -380.95531 0.02064368 -0.0076666625 0.13396491 -0.064367204 -380.95531 0 1284300 -380.95531 -380.95531 -1.0434622e-05 -1.469518e-05 -1.639153e-05 -2.1715594e-07 -380.95531 0 1284400 -380.95531 -380.95531 -2.6511971e-09 2.8939609e-10 -7.9477303e-09 -2.9525712e-10 -380.95531 0 1284436 -380.95531 -380.95531 1.6318442e-09 6.4265787e-10 2.2184294e-09 2.0344452e-09 -380.95531 0 Loop time of 0.486804 on 1 procs for 537 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.860858922 -380.955306242 -380.955306242 Force two-norm initial, final = 5.17921 4.28694e-12 Force max component initial, final = 3.67455 2.84472e-12 Final line search alpha, max atom move = 1 2.84472e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43657 | 0.43657 | 0.43657 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010306 | 0.010306 | 0.010306 | 0.0 | 2.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.13 Other | | 0.03919 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2247 ave 2247 max 2247 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284436 -380.34671 -380.34671 2437.985 2773.8767 2373.4064 2166.672 -380.34671 0 1284500 -380.50476 -380.50476 24.244485 -105.41378 88.231619 89.915612 -380.50476 0 1284600 -380.51044 -380.51044 1.7431437 1.9743103 1.3750438 1.880077 -380.51044 0 1284700 -380.51044 -380.51044 0.52988207 -0.048856704 1.1144071 0.52409578 -380.51044 0 1284800 -380.51044 -380.51044 -0.11291113 -0.23920479 0.038246611 -0.13777521 -380.51044 0 1284900 -380.51044 -380.51044 -0.034281045 -0.08089877 -0.023285347 0.001340981 -380.51044 0 1285000 -380.51044 -380.51044 -0.035805568 -0.058799868 -0.039920607 -0.0086962277 -380.51044 0 1285100 -380.51044 -380.51044 -0.0090356711 -0.0034006191 -0.015513065 -0.008193329 -380.51044 0 1285117 -380.51044 -380.51044 0.014608374 0.011805352 0.043220683 -0.011200915 -380.51044 0 Loop time of 0.617053 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.346714519 -380.510440273 -380.510440273 Force two-norm initial, final = 5.64387 6.93509e-05 Force max component initial, final = 3.55986 5.56897e-05 Final line search alpha, max atom move = 1 5.56897e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55577 | 0.55577 | 0.55577 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012515 | 0.012515 | 0.012515 | 0.0 | 2.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.13 Other | | 0.04786 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285117 -379.87417 -379.87417 2238.9542 2025.7899 2190.5951 2500.4777 -379.87417 0 1285200 -380.04283 -380.04283 24.837473 23.234874 12.336686 38.940859 -380.04283 0 1285300 -380.04626 -380.04626 -13.058773 -15.010747 -20.04655 -4.1190211 -380.04626 0 1285400 -380.04633 -380.04633 -0.38308194 -0.39416542 -0.095257158 -0.65982323 -380.04633 0 1285500 -380.04633 -380.04633 -0.087101894 -0.096758736 -0.11540291 -0.049144031 -380.04633 0 1285600 -380.04633 -380.04633 -1.0769668e-05 -7.9106532e-05 -0.00011130268 0.00015810021 -380.04633 0 1285700 -380.04633 -380.04633 1.3211725e-06 1.2403393e-06 1.3306729e-06 1.3925053e-06 -380.04633 0 1285800 -380.04633 -380.04633 -6.8866748e-10 -8.2144397e-10 -2.6181878e-10 -9.8273969e-10 -380.04633 0 1285859 -380.04633 -380.04633 -1.4437053e-09 -2.3704661e-09 -2.3569533e-09 3.9630335e-10 -380.04633 0 Loop time of 0.673324 on 1 procs for 742 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.87417355 -380.046329335 -380.046329335 Force two-norm initial, final = 5.31372 5.21942e-12 Force max component initial, final = 3.22407 3.06665e-12 Final line search alpha, max atom move = 1 3.06665e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60483 | 0.60483 | 0.60483 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 2.15 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.12 Other | | 0.05302 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285859 -379.49684 -379.49684 1736.2413 1357.3092 1678.4168 2172.9979 -379.49684 0 1285900 -379.65139 -379.65139 -13.731325 57.855038 -483.4885 384.43949 -379.65139 0 1286000 -379.66196 -379.66196 78.01236 83.119531 -7.6560585 158.57361 -379.66196 0 1286100 -379.66278 -379.66278 -4.6065971 -8.8177578 0.77220367 -5.7742371 -379.66278 0 1286200 -379.6628 -379.6628 0.017250925 0.071016887 -0.004402431 -0.014861681 -379.6628 0 1286287 -379.6628 -379.6628 -0.00034172063 0.0011564559 -0.0040655073 0.0018838895 -379.6628 0 Loop time of 0.382145 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.496838387 -379.662804475 -379.662804475 Force two-norm initial, final = 4.38063 7.01764e-06 Force max component initial, final = 2.81305 5.26826e-06 Final line search alpha, max atom move = 1 5.26826e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34218 | 0.34218 | 0.34218 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078907 | 0.0078907 | 0.0078907 | 0.0 | 2.06 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.12 Other | | 0.03154 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286287 -379.30151 -379.30151 559.71262 -17.558993 948.08789 748.60895 -379.30151 0 1286300 -379.45036 -379.45036 -454.89011 -206.27827 -1103.2301 -55.161942 -379.45036 0 1286400 -379.58196 -379.58196 164.58609 205.17138 -120.1197 408.7066 -379.58196 0 1286500 -379.58547 -379.58547 -14.876685 -20.160266 41.237486 -65.707276 -379.58547 0 1286600 -379.5855 -379.5855 0.02650666 0.16049384 0.44856287 -0.52953673 -379.5855 0 1286700 -379.5855 -379.5855 3.054351e-05 2.2279363e-05 2.7029804e-05 4.2321364e-05 -379.5855 0 1286777 -379.5855 -379.5855 3.7693629e-08 3.5746143e-08 2.7945445e-07 -2.0211971e-07 -379.5855 0 Loop time of 0.473572 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.301506016 -379.585504829 -379.585504829 Force two-norm initial, final = 2.39143 4.6554e-10 Force max component initial, final = 1.22841 3.60844e-10 Final line search alpha, max atom move = 1 3.60844e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41079 | 0.41079 | 0.41079 | 0.0 | 86.74 Neigh | 0.016922 | 0.016922 | 0.016922 | 0.0 | 3.57 Comm | 0.010009 | 0.010009 | 0.010009 | 0.0 | 2.11 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.12 Other | | 0.03517 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286777 -379.58887 -379.58887 -322.5446 -630.46789 432.61667 -769.78257 -379.58887 0 1286800 -379.73691 -379.73691 -36.984059 1.1041005 20.562989 -132.61927 -379.73691 0 1286900 -379.74476 -379.74476 -2.9143894 -69.64377 23.362016 37.538585 -379.74476 0 1287000 -379.74509 -379.74509 0.65288653 -2.9356075 -0.11063451 5.0049016 -379.74509 0 1287100 -379.74511 -379.74511 -0.052129509 -0.048102425 -0.070571922 -0.037714179 -379.74511 0 1287135 -379.74511 -379.74511 0.0064705218 0.0039676924 0.0075564075 0.0078874653 -379.74511 0 Loop time of 0.327209 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.588874818 -379.745107888 -379.745107888 Force two-norm initial, final = 2.2497 1.49818e-05 Force max component initial, final = 0.992527 1.01648e-05 Final line search alpha, max atom move = 1 1.01648e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29219 | 0.29219 | 0.29219 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066433 | 0.0066433 | 0.0066433 | 0.0 | 2.03 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.12 Other | | 0.02791 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287135 -379.88754 -379.88754 -1119.9419 -1555.4745 15.099496 -1819.4505 -379.88754 0 1287200 -380.02944 -380.02944 -7.680389 -3.8779051 -16.555311 -2.6079511 -380.02944 0 1287300 -380.02954 -380.02954 -0.89740517 0.89289319 -2.8826184 -0.7024903 -380.02954 0 1287400 -380.02954 -380.02954 0.32963944 -0.17914078 0.76729371 0.40076539 -380.02954 0 1287500 -380.02954 -380.02954 0.0076134574 0.25127746 -0.168452 -0.059985093 -380.02954 0 1287600 -380.02954 -380.02954 -4.5279596e-06 -7.6917899e-05 -6.8681899e-05 0.00013201592 -380.02954 0 1287700 -380.02954 -380.02954 7.2433188e-08 1.0786172e-07 4.4069047e-08 6.53688e-08 -380.02954 0 1287708 -380.02954 -380.02954 -1.2914478e-08 -1.4009393e-08 -2.438131e-09 -2.229591e-08 -380.02954 0 Loop time of 0.523038 on 1 procs for 573 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.887536485 -380.029539752 -380.029539752 Force two-norm initial, final = 3.44802 3.90316e-11 Force max component initial, final = 2.3416 2.86757e-11 Final line search alpha, max atom move = 1 2.86757e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47077 | 0.47077 | 0.47077 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011033 | 0.011033 | 0.011033 | 0.0 | 2.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.04052 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287708 -380.31026 -380.31026 -2141.8204 -3042.8079 -472.58886 -2910.0645 -380.31026 0 1287800 -380.5166 -380.5166 72.780423 63.965543 75.614511 78.761215 -380.5166 0 1287900 -380.51871 -380.51871 -1.6155975 -1.3935396 -1.6039793 -1.8492736 -380.51871 0 1288000 -380.51871 -380.51871 0.26661962 0.51137289 0.24343454 0.045051419 -380.51871 0 1288100 -380.51871 -380.51871 0.054258706 0.0537692 0.058692292 0.050314626 -380.51871 0 1288183 -380.51871 -380.51871 -3.333518e-06 -2.9560492e-06 -3.5963138e-06 -3.4481911e-06 -380.51871 0 Loop time of 0.435829 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.310255906 -380.518709735 -380.518709735 Force two-norm initial, final = 5.62796 9.22266e-09 Force max component initial, final = 3.90346 4.58365e-09 Final line search alpha, max atom move = 1 4.58365e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39098 | 0.39098 | 0.39098 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089688 | 0.0089688 | 0.0089688 | 0.0 | 2.06 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.12 Other | | 0.03526 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288183 -380.95455 -380.95455 -2041.9132 -2127.9657 -622.13176 -3375.6422 -380.95455 0 1288200 -381.15475 -381.15475 -447.94265 -644.54171 -350.62163 -348.66462 -381.15475 0 1288300 -381.19125 -381.19125 -20.394802 -307.35933 135.2675 110.90742 -381.19125 0 1288400 -381.19164 -381.19164 -1.3086579 -0.88614735 -2.8406331 -0.19919319 -381.19164 0 1288500 -381.19166 -381.19166 -0.013091916 -0.019521595 0.35061605 -0.3703702 -381.19166 0 1288600 -381.19166 -381.19166 -0.020848441 -0.016885786 -0.041816101 -0.0038434357 -381.19166 0 1288667 -381.19166 -381.19166 7.7625209e-06 0.00010129771 2.6893559e-06 -8.0699502e-05 -381.19166 0 Loop time of 0.441922 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.954547739 -381.191659553 -381.191659553 Force two-norm initial, final = 5.32433 2.46787e-07 Force max component initial, final = 4.30316 1.28231e-07 Final line search alpha, max atom move = 1 1.28231e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39576 | 0.39576 | 0.39576 | 0.0 | 89.56 Neigh | 0.0028143 | 0.0028143 | 0.0028143 | 0.0 | 0.64 Comm | 0.0091054 | 0.0091054 | 0.0091054 | 0.0 | 2.06 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.12 Other | | 0.03362 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14980 ave 14980 max 14980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14980 Ave neighs/atom = 129.138 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288667 -381.67626 -381.67626 -2093.0149 -2434.8194 -668.09 -3176.1354 -381.67626 0 1288700 -381.89048 -381.89048 -1276.8622 -2545.8345 -818.75542 -465.99666 -381.89048 0 1288800 -381.93732 -381.93732 -52.707203 -110.22737 75.742493 -123.63673 -381.93732 0 1288900 -381.93874 -381.93874 -0.095479424 -2.7618982 -1.5074862 3.9829462 -381.93874 0 1289000 -381.93874 -381.93874 0.06262528 -0.46253832 0.0092536899 0.64116047 -381.93874 0 1289100 -381.93874 -381.93874 2.7504825e-05 -0.00043518821 -0.00017779845 0.00069550114 -381.93874 0 1289200 -381.93874 -381.93874 1.5433852e-07 -1.6409351e-07 3.8755406e-07 2.3955502e-07 -381.93874 0 1289300 -381.93874 -381.93874 -1.3442027e-09 -1.7472627e-09 -2.7703676e-09 4.8502227e-10 -381.93874 0 1289305 -381.93874 -381.93874 -5.6618658e-10 -3.7894571e-10 -1.653464e-09 3.3384994e-10 -381.93874 0 Loop time of 0.614806 on 1 procs for 638 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.676262811 -381.93873773 -381.93873773 Force two-norm initial, final = 5.24896 3.77563e-12 Force max component initial, final = 4.02385 2.08114e-12 Final line search alpha, max atom move = 1 2.08114e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53579 | 0.53579 | 0.53579 | 0.0 | 87.15 Neigh | 0.020647 | 0.020647 | 0.020647 | 0.0 | 3.36 Comm | 0.012592 | 0.012592 | 0.012592 | 0.0 | 2.05 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.13 Other | | 0.04485 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 128.655 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289305 -382.37458 -382.37458 -2088.3524 -2138.9493 -805.94273 -3320.1652 -382.37458 0 1289400 -384.59414 -384.59414 42.078843 153.68696 12.968593 -40.419026 -384.59414 0 1289500 -384.89612 -384.89612 58.236714 82.883333 75.141877 16.684932 -384.89612 0 1289600 -384.89718 -384.89718 10.164307 11.464652 -3.1716773 22.199946 -384.89718 0 1289700 -384.89721 -384.89721 0.29293734 0.52727545 1.6565335 -1.3049969 -384.89721 0 1289800 -384.89721 -384.89721 -0.23954584 -0.4895059 -0.089224387 -0.13990724 -384.89721 0 1289900 -384.89721 -384.89721 0.18115772 0.0016838259 0.12629769 0.41549166 -384.89721 0 1290000 -384.89721 -384.89721 -0.0069826926 0.032146797 0.016030683 -0.069125557 -384.89721 0 1290017 -384.89721 -384.89721 0.012715769 0.01737314 0.012404268 0.0083698995 -384.89721 0 Loop time of 0.69616 on 1 procs for 712 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.374575812 -384.897205283 -384.897205283 Force two-norm initial, final = 5.13236 3.89224e-05 Force max component initial, final = 4.17691 2.1246e-05 Final line search alpha, max atom move = 1 2.1246e-05 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59897 | 0.59897 | 0.59897 | 0.0 | 86.04 Neigh | 0.031036 | 0.031036 | 0.031036 | 0.0 | 4.46 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 2.20 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.12 Other | | 0.0499 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 131.276 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290017 -385.49688 -385.49688 -1479.3514 -2720.0317 -227.36083 -1490.6615 -385.49688 0 1290100 -385.61437 -385.61437 -118.32975 -144.2903 -99.683237 -111.01572 -385.61437 0 1290200 -385.61507 -385.61507 -2.8741949 -5.5216943 -3.5495705 0.44868018 -385.61507 0 1290300 -385.61507 -385.61507 0.0036259706 -0.016438492 0.007512174 0.01980423 -385.61507 0 1290400 -385.61507 -385.61507 -3.0165236e-05 -3.3406227e-05 -2.8661039e-05 -2.8428441e-05 -385.61507 0 1290458 -385.61507 -385.61507 -3.3922357e-09 -5.7012014e-09 -1.7441683e-09 -2.7313374e-09 -385.61507 0 Loop time of 0.402224 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.49688442 -385.615073439 -385.615073439 Force two-norm initial, final = 3.93042 1.2137e-11 Force max component initial, final = 3.33434 6.98169e-12 Final line search alpha, max atom move = 1 6.98169e-12 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36303 | 0.36303 | 0.36303 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080123 | 0.0080123 | 0.0080123 | 0.0 | 1.99 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.0306 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 15304 ave 15304 max 15304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15304 Ave neighs/atom = 131.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290458 -385.97503 -385.97503 -1719.0662 -2725.8234 -809.83654 -1621.5386 -385.97503 0 1290500 -386.04271 -386.04271 -50.356103 -38.998277 -24.817847 -87.252184 -386.04271 0 1290600 -386.04362 -386.04362 -1.9725147 -5.3309793 -1.3745931 0.78802822 -386.04362 0 1290700 -386.04362 -386.04362 -0.88182367 -1.7506626 -0.24074861 -0.65405977 -386.04362 0 1290800 -386.04362 -386.04362 -0.16128708 0.022485315 -0.23258245 -0.2737641 -386.04362 0 1290900 -386.04362 -386.04362 0.00096889145 0.0010507422 0.00096940523 0.00088652693 -386.04362 0 1291000 -386.04362 -386.04362 1.2176693e-09 1.5051249e-09 -2.1206695e-10 2.3599499e-09 -386.04362 0 1291008 -386.04362 -386.04362 4.0743717e-09 1.2083371e-08 -6.4129803e-09 6.5527247e-09 -386.04362 0 Loop time of 0.518334 on 1 procs for 550 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.975026285 -386.043619996 -386.043619996 Force two-norm initial, final = 4.0861 2.21256e-11 Force max component initial, final = 3.3317 1.47611e-11 Final line search alpha, max atom move = 1 1.47611e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46886 | 0.46886 | 0.46886 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099649 | 0.0099649 | 0.0099649 | 0.0 | 1.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.12 Other | | 0.03876 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204 ave 2204 max 2204 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291008 -386.29454 -386.29454 -2175.7545 -2959.5561 -1505.8919 -2061.8155 -386.29454 0 1291100 -386.3902 -386.3902 -35.218486 -95.746813 -32.818109 22.909464 -386.3902 0 1291200 -386.39117 -386.39117 -0.80944696 -4.0804953 1.9602557 -0.30810132 -386.39117 0 1291300 -386.39117 -386.39117 -0.020654743 -0.018694519 -0.018058575 -0.025211136 -386.39117 0 1291400 -386.39117 -386.39117 -4.0743657e-06 -5.4813983e-06 5.1684657e-05 -5.8426355e-05 -386.39117 0 1291500 -386.39117 -386.39117 2.1025815e-11 3.0118109e-09 -3.9765302e-09 1.0277967e-09 -386.39117 0 1291501 -386.39117 -386.39117 -5.4522186e-10 -8.8507941e-09 6.4285802e-09 7.8654833e-10 -386.39117 0 Loop time of 0.440282 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.29454478 -386.391173723 -386.391173723 Force two-norm initial, final = 4.86128 1.59896e-11 Force max component initial, final = 3.60788 1.07695e-11 Final line search alpha, max atom move = 1 1.07695e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39858 | 0.39858 | 0.39858 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087826 | 0.0087826 | 0.0087826 | 0.0 | 1.99 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.12 Other | | 0.03225 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15332 ave 15332 max 15332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15332 Ave neighs/atom = 132.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291501 -386.64146 -386.64146 -2048.8634 -2077.9998 -1711.9593 -2356.6312 -386.64146 0 1291600 -386.80909 -386.80909 81.11115 122.13497 43.063803 78.134674 -386.80909 0 1291700 -386.81035 -386.81035 17.864267 32.770744 30.1816 -9.3595432 -386.81035 0 1291800 -386.81037 -386.81037 -0.016068301 -0.096531557 -0.016054982 0.064381636 -386.81037 0 1291885 -386.81037 -386.81037 -0.0030653368 -0.0028828943 -0.0028141261 -0.0034989901 -386.81037 0 Loop time of 0.359538 on 1 procs for 384 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.641464939 -386.810373713 -386.810373713 Force two-norm initial, final = 4.47248 6.98358e-06 Force max component initial, final = 2.86205 4.25199e-06 Final line search alpha, max atom move = 1 4.25199e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32702 | 0.32702 | 0.32702 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067201 | 0.0067201 | 0.0067201 | 0.0 | 1.87 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.11 Other | | 0.02535 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291885 -387.16924 -387.16924 -3191.6247 -2935.3212 -2485.6433 -4153.9096 -387.16924 0 1291900 -387.43765 -387.43765 -376.41238 -255.45071 -518.53171 -355.25472 -387.43765 0 1292000 -387.49888 -387.49888 -0.77808536 6.7153524 -55.945831 46.896223 -387.49888 0 1292100 -387.49918 -387.49918 -0.39179413 10.767068 -17.55229 5.6098402 -387.49918 0 1292200 -387.49919 -387.49919 -0.88239249 -0.96728744 -0.83525325 -0.84463677 -387.49919 0 1292300 -387.49919 -387.49919 -0.0094771016 -0.009184179 -0.010237016 -0.0090101094 -387.49919 0 1292400 -387.49919 -387.49919 -1.1955422e-06 -1.5769469e-06 -1.6294517e-06 -3.8022805e-07 -387.49919 0 1292442 -387.49919 -387.49919 4.2031281e-08 -9.2838426e-08 4.2067727e-07 -2.01745e-07 -387.49919 0 Loop time of 0.542596 on 1 procs for 557 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.169236311 -387.499193285 -387.499193285 Force two-norm initial, final = 6.96396 6.04453e-10 Force max component initial, final = 5.0175 5.03903e-10 Final line search alpha, max atom move = 1 5.03903e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4729 | 0.4729 | 0.4729 | 0.0 | 87.15 Neigh | 0.015266 | 0.015266 | 0.015266 | 0.0 | 2.81 Comm | 0.011033 | 0.011033 | 0.011033 | 0.0 | 2.03 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0045431 | 0.0045431 | 0.0045431 | 0.0 | 0.84 Other | | 0.03875 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292442 -388.00985 -388.00985 -2103.135 -992.90914 -2221.1842 -3095.3118 -388.00985 0 1292500 -388.46669 -388.46669 328.32491 84.37716 517.7987 382.79888 -388.46669 0 1292600 -388.50457 -388.50457 -92.762059 -92.650637 -85.602292 -100.03325 -388.50457 0 1292700 -388.5052 -388.5052 1.5000744 1.0977742 1.6864925 1.7159566 -388.5052 0 1292800 -388.5052 -388.5052 -1.0332075e-06 7.9549778e-06 -2.5398117e-05 1.4343516e-05 -388.5052 0 1292900 -388.5052 -388.5052 -1.3467213e-08 -8.7394855e-09 -1.3776339e-08 -1.7885814e-08 -388.5052 0 1292963 -388.5052 -388.5052 3.8052498e-10 1.2661232e-09 -5.6369848e-10 4.3915021e-10 -388.5052 0 Loop time of 0.501829 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.009845662 -388.50519599 -388.50519599 Force two-norm initial, final = 4.91015 2.88136e-12 Force max component initial, final = 3.71276 1.50398e-12 Final line search alpha, max atom move = 1 1.50398e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44042 | 0.44042 | 0.44042 | 0.0 | 87.76 Neigh | 0.015153 | 0.015153 | 0.015153 | 0.0 | 3.02 Comm | 0.010265 | 0.010265 | 0.010265 | 0.0 | 2.05 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.12 Other | | 0.03532 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292963 -388.08507 -388.08507 637.13006 2493.6177 -422.65625 -159.57122 -388.08507 0 1293000 -388.09873 -388.09873 54.022038 63.511161 70.527403 28.027549 -388.09873 0 1293100 -388.09881 -388.09881 -0.093193279 -0.27519564 0.1749414 -0.1793256 -388.09881 0 1293200 -388.09881 -388.09881 -0.013277002 0.0044490308 -0.0062962585 -0.037983778 -388.09881 0 1293300 -388.09881 -388.09881 -0.010759585 -0.0076022609 -0.019128846 -0.0055476474 -388.09881 0 1293400 -388.09881 -388.09881 -1.7617918e-08 -5.3209555e-08 1.3911097e-08 -1.3555295e-08 -388.09881 0 1293445 -388.09881 -388.09881 -7.9732667e-10 -1.9010651e-09 2.1443502e-09 -2.6352652e-09 -388.09881 0 Loop time of 0.464277 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.08506921 -388.098812459 -388.098812459 Force two-norm initial, final = 3.03143 5.09143e-12 Force max component initial, final = 2.96926 3.14158e-12 Final line search alpha, max atom move = 1 3.14158e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41457 | 0.41457 | 0.41457 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087583 | 0.0087583 | 0.0087583 | 0.0 | 1.89 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.13 Other | | 0.04023 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 135.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293445 -388.55184 -388.55184 -1242.8651 -439.2332 -1302.3021 -1987.06 -388.55184 0 1293500 -388.76235 -388.76235 23.270342 31.107899 16.32415 22.378979 -388.76235 0 1293600 -388.76288 -388.76288 2.877204 11.663086 -4.7308012 1.6993269 -388.76288 0 1293700 -388.76288 -388.76288 -0.031003029 -0.050759594 -0.0062960437 -0.03595345 -388.76288 0 1293800 -388.76288 -388.76288 0.00020679451 0.00023286159 0.00019006238 0.00019745956 -388.76288 0 1293900 -388.76288 -388.76288 -8.9993619e-09 -1.5566827e-08 -1.5831713e-08 4.4004537e-09 -388.76288 0 1293934 -388.76288 -388.76288 2.7959835e-09 1.7550229e-09 4.8301702e-09 1.8027575e-09 -388.76288 0 Loop time of 0.452788 on 1 procs for 489 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.551837897 -388.762884808 -388.762884808 Force two-norm initial, final = 3.18868 6.63814e-12 Force max component initial, final = 2.36751 5.74861e-12 Final line search alpha, max atom move = 1 5.74861e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40998 | 0.40998 | 0.40998 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087464 | 0.0087464 | 0.0087464 | 0.0 | 1.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.12 Other | | 0.03342 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293934 -387.94108 -387.94108 1556.8023 1307.855 1690.6854 1671.8665 -387.94108 0 1294000 -388.09271 -388.09271 -1.2410442 -5.1253723 1.1692845 0.23295538 -388.09271 0 1294100 -388.09277 -388.09277 0.032962642 -0.042509695 0.084291161 0.057106458 -388.09277 0 1294200 -388.09277 -388.09277 0.02165631 0.032921914 0.011547301 0.020499714 -388.09277 0 1294300 -388.09277 -388.09277 0.0010048015 0.0012617265 2.24769e-05 0.0017302012 -388.09277 0 1294322 -388.09277 -388.09277 1.1947433e-05 0.00011891934 -4.555091e-05 -3.7526132e-05 -388.09277 0 Loop time of 0.369889 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.94107945 -388.092765204 -388.092765204 Force two-norm initial, final = 3.46308 1.76574e-07 Force max component initial, final = 2.01036 1.41738e-07 Final line search alpha, max atom move = 1 1.41738e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33614 | 0.33614 | 0.33614 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006808 | 0.006808 | 0.006808 | 0.0 | 1.84 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.12 Other | | 0.0264 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294322 -386.06339 -386.06339 5297.2612 5571.9471 4676.1708 5643.6658 -386.06339 0 1294400 -386.52915 -386.52915 -4.6667033 16.463963 -7.9467202 -22.517352 -386.52915 0 1294500 -386.52936 -386.52936 0.14856455 1.4417429 -0.13265177 -0.86339749 -386.52936 0 1294600 -386.52936 -386.52936 0.14962669 -0.048731039 0.10094062 0.39667049 -386.52936 0 1294700 -386.52936 -386.52936 -0.04096168 -0.033296626 -0.065281686 -0.024306728 -386.52936 0 1294800 -386.52936 -386.52936 0.00012767134 1.7759119e-05 0.00023680887 0.00012844603 -386.52936 0 1294811 -386.52936 -386.52936 -3.6676167e-06 2.0558415e-06 9.2740147e-05 -0.00010579884 -386.52936 0 Loop time of 0.473899 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.063393831 -386.529357573 -386.529357573 Force two-norm initial, final = 11.1757 1.69078e-07 Force max component initial, final = 6.72124 1.25972e-07 Final line search alpha, max atom move = 1 1.25972e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43052 | 0.43052 | 0.43052 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088446 | 0.0088446 | 0.0088446 | 0.0 | 1.87 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.12 Other | | 0.03388 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15756 ave 15756 max 15756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15756 Ave neighs/atom = 135.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294811 -384.12889 -384.12889 7553.7672 6779.3583 6307.3278 9574.6156 -384.12889 0 1294900 -384.9729 -384.9729 -89.413727 -12.901997 -113.56252 -141.77666 -384.9729 0 1295000 -384.97627 -384.97627 7.0404347 6.7817799 9.607523 4.732001 -384.97627 0 1295100 -384.97629 -384.97629 0.1537406 0.065422372 -0.02295515 0.41875459 -384.97629 0 1295200 -384.97629 -384.97629 0.0018247106 0.00096899771 0.0026228208 0.0018823134 -384.97629 0 1295208 -384.97629 -384.97629 0.00083837348 0.00099775641 0.00065041076 0.00086695327 -384.97629 0 Loop time of 0.391647 on 1 procs for 397 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.128894507 -384.976288442 -384.976288442 Force two-norm initial, final = 16.2064 3.37942e-06 Force max component initial, final = 11.4715 1.21155e-06 Final line search alpha, max atom move = 1 1.21155e-06 Iterations, force evaluations = 397 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35482 | 0.35482 | 0.35482 | 0.0 | 90.60 Neigh | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.33 Comm | 0.0074298 | 0.0074298 | 0.0074298 | 0.0 | 1.90 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.11 Other | | 0.02755 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295208 -383.31325 -383.31325 5673.7465 3714.6704 4337.5963 8968.9729 -383.31325 0 1295300 -383.87131 -383.87131 59.09093 468.55644 -208.71196 -82.571697 -383.87131 0 1295400 -383.94972 -383.94972 -75.580862 -12.201748 33.46234 -248.00318 -383.94972 0 1295500 -383.95797 -383.95797 -2.1127648 -13.034785 15.288307 -8.5918163 -383.95797 0 1295600 -383.95799 -383.95799 -0.19898235 -0.1736841 -0.10041333 -0.32284961 -383.95799 0 1295700 -383.95799 -383.95799 3.020757e-05 0.0001152536 7.4052109e-05 -9.8682996e-05 -383.95799 0 1295738 -383.95799 -383.95799 4.3699755e-07 -2.5923783e-07 -6.7658193e-09 1.5769963e-06 -383.95799 0 Loop time of 0.503673 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.31325105 -383.9579884 -383.9579884 Force two-norm initial, final = 13.1161 6.88744e-09 Force max component initial, final = 10.8703 1.90498e-09 Final line search alpha, max atom move = 1 1.90498e-09 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44634 | 0.44634 | 0.44634 | 0.0 | 88.62 Neigh | 0.010764 | 0.010764 | 0.010764 | 0.0 | 2.14 Comm | 0.0099974 | 0.0099974 | 0.0099974 | 0.0 | 1.98 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.13 Other | | 0.03583 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295738 -383.15671 -383.15671 4232.7333 3406.777 2257.6722 7033.7506 -383.15671 0 1295800 -383.42471 -383.42471 104.99436 -138.52803 506.56967 -53.058561 -383.42471 0 1295900 -383.43467 -383.43467 -146.06123 -173.96849 -73.844842 -190.37037 -383.43467 0 1296000 -383.43505 -383.43505 0.14938458 -0.86034937 1.7289551 -0.42045201 -383.43505 0 1296100 -383.43506 -383.43506 1.5678246 0.86027706 1.6340217 2.209175 -383.43506 0 1296200 -383.43506 -383.43506 -0.0024549824 -0.0048624854 -0.0024585887 -4.3873137e-05 -383.43506 0 1296300 -383.43506 -383.43506 -1.7376073e-05 -1.5493928e-05 -1.9519988e-05 -1.7114304e-05 -383.43506 0 1296400 -383.43506 -383.43506 -3.0088375e-09 -8.9527898e-09 6.1809268e-09 -6.2546495e-09 -383.43506 0 1296405 -383.43506 -383.43506 5.0089225e-09 7.6015258e-09 9.1378605e-09 -1.7126188e-09 -383.43506 0 Loop time of 0.63902 on 1 procs for 667 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.156708051 -383.435060632 -383.435060632 Force two-norm initial, final = 10.1702 1.73733e-11 Force max component initial, final = 8.6539 1.13412e-11 Final line search alpha, max atom move = 1 1.13412e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55935 | 0.55935 | 0.55935 | 0.0 | 87.53 Neigh | 0.020177 | 0.020177 | 0.020177 | 0.0 | 3.16 Comm | 0.013242 | 0.013242 | 0.013242 | 0.0 | 2.07 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.11 Other | | 0.04541 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 15072 ave 15072 max 15072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15072 Ave neighs/atom = 129.931 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296405 -382.89189 -382.89189 3214.64 2117.7044 1982.6398 5543.5758 -382.89189 0 1296500 -383.07522 -383.07522 17.543191 44.627883 10.680146 -2.6784549 -383.07522 0 1296600 -383.07789 -383.07789 -13.905347 -15.352985 -10.044578 -16.318479 -383.07789 0 1296700 -383.07792 -383.07792 -0.78515666 -3.8064223 0.51034254 0.94060981 -383.07792 0 1296800 -383.07792 -383.07792 0.00134354 0.063950888 -0.028495662 -0.031424606 -383.07792 0 1296900 -383.07792 -383.07792 0.00010825947 9.7321297e-05 -8.995355e-05 0.00031741066 -383.07792 0 1296964 -383.07792 -383.07792 2.5845615e-05 5.5368972e-05 1.9305719e-05 2.8621545e-06 -383.07792 0 Loop time of 0.512247 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.891885247 -383.077916328 -383.077916328 Force two-norm initial, final = 7.86142 7.68623e-08 Force max component initial, final = 6.87327 6.91031e-08 Final line search alpha, max atom move = 1 6.91031e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45466 | 0.45466 | 0.45466 | 0.0 | 88.76 Neigh | 0.0083992 | 0.0083992 | 0.0083992 | 0.0 | 1.64 Comm | 0.010359 | 0.010359 | 0.010359 | 0.0 | 2.02 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.12 Other | | 0.03809 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 14948 ave 14948 max 14948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14948 Ave neighs/atom = 128.862 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296964 -382.58704 -382.58704 2878.1259 2679.531 1373.5312 4581.3156 -382.58704 0 1297000 -382.70818 -382.70818 -844.86766 -435.77069 -1018.384 -1080.4483 -382.70818 0 1297100 -382.75563 -382.75563 30.196661 96.613741 10.007628 -16.031385 -382.75563 0 1297200 -382.75608 -382.75608 5.2415174 8.6468984 10.466724 -3.38907 -382.75608 0 1297300 -382.7561 -382.7561 0.2255091 -0.23298238 0.93675482 -0.027245123 -382.7561 0 1297400 -382.7561 -382.7561 0.0010533047 0.00022565442 0.0017248654 0.0012093944 -382.7561 0 1297500 -382.7561 -382.7561 2.0380954e-06 1.3430894e-06 3.529817e-06 1.2413798e-06 -382.7561 0 1297600 -382.7561 -382.7561 -1.1706944e-09 4.5338999e-09 -7.2167928e-09 -8.2919032e-10 -382.7561 0 1297659 -382.7561 -382.7561 -7.6273703e-10 -1.4214312e-09 -4.2680334e-09 3.4012535e-09 -382.7561 0 Loop time of 0.650377 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.587035556 -382.756096656 -382.756096656 Force two-norm initial, final = 6.90192 7.98584e-12 Force max component initial, final = 5.71707 5.36392e-12 Final line search alpha, max atom move = 1 5.36392e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57191 | 0.57191 | 0.57191 | 0.0 | 87.94 Neigh | 0.015896 | 0.015896 | 0.015896 | 0.0 | 2.44 Comm | 0.013577 | 0.013577 | 0.013577 | 0.0 | 2.09 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.12 Other | | 0.04806 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297659 -382.13066 -382.13066 2030.3574 2391.9417 591.03905 3108.0914 -382.13066 0 1297700 -382.23159 -382.23159 66.403694 112.89683 -182.15855 268.47281 -382.23159 0 1297800 -382.25024 -382.25024 10.812934 13.475931 5.6404786 13.322394 -382.25024 0 1297900 -382.25027 -382.25027 0.0079858442 0.052555676 0.033380751 -0.061978895 -382.25027 0 1298000 -382.25027 -382.25027 0.00054278609 -0.00067731147 -0.00074633718 0.0030520069 -382.25027 0 1298100 -382.25027 -382.25027 9.3703909e-07 8.3143336e-07 1.4501629e-06 5.2952102e-07 -382.25027 0 1298168 -382.25027 -382.25027 1.1284603e-08 5.8929827e-09 3.1394188e-08 -3.4333608e-09 -382.25027 0 Loop time of 0.462201 on 1 procs for 509 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.130664444 -382.25027414 -382.25027414 Force two-norm initial, final = 5.06047 4.2832e-11 Force max component initial, final = 3.90432 3.96139e-11 Final line search alpha, max atom move = 1 3.96139e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41648 | 0.41648 | 0.41648 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093486 | 0.0093486 | 0.0093486 | 0.0 | 2.02 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.13 Other | | 0.0357 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298168 -381.36429 -381.36429 2445.7532 3345.0441 665.47586 3326.7397 -381.36429 0 1298200 -381.55685 -381.55685 -55.280046 -70.837473 3.5098063 -98.512471 -381.55685 0 1298300 -381.58788 -381.58788 28.393048 150.54571 -43.730693 -21.635876 -381.58788 0 1298400 -381.58824 -381.58824 -2.0525522 -1.7505655 -2.2945455 -2.1125456 -381.58824 0 1298500 -381.58825 -381.58825 -0.1178894 -0.1799193 -0.07361612 -0.10013278 -381.58825 0 1298600 -381.58825 -381.58825 -1.914799e-06 5.565621e-05 -3.3533208e-05 -2.7867399e-05 -381.58825 0 1298696 -381.58825 -381.58825 -4.081538e-08 -2.5178776e-08 -1.0650101e-07 9.2336462e-09 -381.58825 0 Loop time of 0.482986 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.364294409 -381.588248065 -381.588248065 Force two-norm initial, final = 6.20597 1.40765e-10 Force max component initial, final = 4.22066 1.35023e-10 Final line search alpha, max atom move = 1 1.35023e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43204 | 0.43204 | 0.43204 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097034 | 0.0097034 | 0.0097034 | 0.0 | 2.01 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.12 Other | | 0.04056 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298696 -380.60975 -380.60975 2595.5113 3279.9413 641.31312 3865.2796 -380.60975 0 1298700 -380.71421 -380.71421 -853.0204 -505.42087 -5833.8046 3780.1643 -380.71421 0 1298800 -380.862 -380.862 -40.316933 -76.763452 1.5905186 -45.777866 -380.862 0 1298900 -380.86517 -380.86517 13.481625 11.251546 15.699933 13.493396 -380.86517 0 1299000 -380.86518 -380.86518 -2.7849306 -3.7053783 -3.2697083 -1.3797053 -380.86518 0 1299100 -380.86518 -380.86518 0.098530248 -0.083848667 0.037056324 0.34238309 -380.86518 0 1299200 -380.86518 -380.86518 0.026764973 -0.028093741 0.088095292 0.020293368 -380.86518 0 1299300 -380.86518 -380.86518 -0.0016239476 -0.00255903 -0.0029060299 0.00059321713 -380.86518 0 1299361 -380.86518 -380.86518 -0.00015887607 -0.00032247081 -0.0010163436 0.0008621862 -380.86518 0 Loop time of 0.620729 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.609747294 -380.865181236 -380.865181236 Force two-norm initial, final = 6.81585 1.89095e-06 Force max component initial, final = 4.90263 1.29497e-06 Final line search alpha, max atom move = 1 1.29497e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56084 | 0.56084 | 0.56084 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012164 | 0.012164 | 0.012164 | 0.0 | 1.96 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.12 Other | | 0.04686 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299361 -379.96102 -379.96102 2522.2132 2830.7711 636.70453 4099.1639 -379.96102 0 1299400 -380.21676 -380.21676 66.160536 35.46514 -331.26657 494.28304 -380.21676 0 1299500 -380.24395 -380.24395 55.028214 124.32511 8.3516486 32.407889 -380.24395 0 1299600 -380.24414 -380.24414 -0.83942537 -2.9056304 1.9637755 -1.5764212 -380.24414 0 1299700 -380.24414 -380.24414 -0.13688743 0.18403947 -0.1744622 -0.42023957 -380.24414 0 1299800 -380.24414 -380.24414 -0.00029570194 -0.00043868297 -0.00026121057 -0.00018721229 -380.24414 0 1299885 -380.24414 -380.24414 -4.9818088e-06 -4.8237515e-06 -5.9375166e-06 -4.1841581e-06 -380.24414 0 Loop time of 0.475737 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.961022233 -380.24414428 -380.24414428 Force two-norm initial, final = 6.84551 1.11857e-08 Force max component initial, final = 5.22544 7.61536e-09 Final line search alpha, max atom move = 1 7.61536e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42839 | 0.42839 | 0.42839 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098321 | 0.0098321 | 0.0098321 | 0.0 | 2.07 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.12 Other | | 0.03684 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299885 -379.68612 -379.68612 1706.4827 1668.0007 204.38554 3247.0619 -379.68612 0 1299900 -379.86346 -379.86346 -122.28993 1.7099975 -93.401367 -275.17841 -379.86346 0 1300000 -379.88995 -379.88995 -28.307222 120.06754 -191.27446 -13.714747 -379.88995 0 1300100 -379.8913 -379.8913 0.030453966 -2.0741533 -1.3671078 3.532623 -379.8913 0 1300200 -379.89132 -379.89132 0.90179474 0.64050778 1.9159011 0.14897529 -379.89132 0 1300300 -379.89133 -379.89133 0.24579596 -2.2559291 2.9884445 0.0048724515 -379.89133 0 1300400 -379.89133 -379.89133 0.006115884 0.055350145 -0.0096842271 -0.027318266 -379.89133 0 1300500 -379.89133 -379.89133 0.00084562636 0.0001301599 0.0023168161 8.9903134e-05 -379.89133 0 1300600 -379.89133 -379.89133 -0.00025482192 -9.2761112e-05 -0.00025595798 -0.00041574666 -379.89133 0 1300700 -379.89133 -379.89133 -3.9663082e-08 -1.6841879e-08 -3.6511599e-08 -6.5635768e-08 -379.89133 0 1300742 -379.89133 -379.89133 -4.3597207e-10 5.5525857e-09 -6.832487e-09 -2.8014846e-11 -379.89133 0 Loop time of 0.800693 on 1 procs for 857 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.686124348 -379.891329073 -379.891329073 Force two-norm initial, final = 5.18675 1.17154e-11 Force max component initial, final = 4.16614 8.79735e-12 Final line search alpha, max atom move = 1 8.79735e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72451 | 0.72451 | 0.72451 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 1.97 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.12 Other | | 0.0593 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300742 -379.53877 -379.53877 557.19501 106.78914 -275.72314 1840.519 -379.53877 0 1300800 -379.70194 -379.70194 -158.98787 -198.79643 -341.50665 63.339483 -379.70194 0 1300900 -379.71005 -379.71005 -36.074363 -27.299054 -44.405368 -36.518668 -379.71005 0 1301000 -379.71068 -379.71068 0.36714793 -3.8736456 0.76446244 4.210627 -379.71068 0 1301100 -379.71068 -379.71068 -0.062008617 -0.010615174 -0.086851982 -0.088558695 -379.71068 0 1301200 -379.71068 -379.71068 2.131262e-06 2.2325893e-07 2.0714886e-06 4.0990383e-06 -379.71068 0 1301300 -379.71068 -379.71068 4.4744682e-09 1.3812204e-09 1.0747323e-09 1.0967452e-08 -379.71068 0 1301345 -379.71068 -379.71068 -8.7940735e-11 7.2703504e-10 -8.1703282e-10 -1.7382442e-10 -379.71068 0 Loop time of 0.553428 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.538765434 -379.710676714 -379.710676714 Force two-norm initial, final = 3.11489 2.52934e-12 Force max component initial, final = 2.37053 1.05452e-12 Final line search alpha, max atom move = 1 1.05452e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49799 | 0.49799 | 0.49799 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012044 | 0.012044 | 0.012044 | 0.0 | 2.18 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.13 Other | | 0.04256 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301345 -379.58291 -379.58291 -211.74828 -610.46078 -586.22146 561.4374 -379.58291 0 1301400 -379.74472 -379.74472 -155.68753 -32.575801 -223.95532 -210.53146 -379.74472 0 1301500 -379.75252 -379.75252 -11.699768 -27.997102 0.20697421 -7.3091753 -379.75252 0 1301600 -379.75284 -379.75284 0.22762901 -1.4753833 1.5602105 0.59805976 -379.75284 0 1301700 -379.75284 -379.75284 0.0021644197 0.0097802326 0.017390835 -0.020677808 -379.75284 0 1301788 -379.75284 -379.75284 -0.0017287821 -0.00011466898 -0.0020935552 -0.0029781221 -379.75284 0 Loop time of 0.408712 on 1 procs for 443 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.58290625 -379.752843564 -379.752843564 Force two-norm initial, final = 2.25027 6.467e-06 Force max component initial, final = 0.787995 3.84189e-06 Final line search alpha, max atom move = 1 3.84189e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36876 | 0.36876 | 0.36876 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084848 | 0.0084848 | 0.0084848 | 0.0 | 2.08 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.13 Other | | 0.03083 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301788 -379.78953 -379.78953 -1087.8162 -1652.3575 -993.29576 -617.79542 -379.78953 0 1301800 -379.92991 -379.92991 302.71874 399.67117 485.61437 22.870692 -379.92991 0 1301900 -379.94288 -379.94288 -11.122043 -14.562085 -12.667729 -6.1363131 -379.94288 0 1302000 -379.94298 -379.94298 -1.297941 -1.4156922 -0.24429029 -2.2338406 -379.94298 0 1302100 -379.94298 -379.94298 -0.58344799 -0.87697184 -0.22167575 -0.65169636 -379.94298 0 1302200 -379.94298 -379.94298 -0.00052191785 0.0061748243 -0.0093736339 0.0016330561 -379.94298 0 1302240 -379.94298 -379.94298 -0.0040986488 -0.00019564169 -0.0019067591 -0.010193546 -379.94298 0 Loop time of 0.406816 on 1 procs for 452 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.789531453 -379.942979132 -379.942979132 Force two-norm initial, final = 3.05581 1.35545e-05 Force max component initial, final = 2.13312 1.31478e-05 Final line search alpha, max atom move = 1 1.31478e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3676 | 0.3676 | 0.3676 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080945 | 0.0080945 | 0.0080945 | 0.0 | 1.99 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.12 Other | | 0.03051 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302240 -380.13907 -380.13907 -1293.6518 -1743.9729 -1041.2313 -1095.7511 -380.13907 0 1302300 -380.30325 -380.30325 -44.612651 -53.375103 -15.613055 -64.849796 -380.30325 0 1302400 -380.30706 -380.30706 42.767595 108.51408 62.700792 -42.912087 -380.30706 0 1302500 -380.30725 -380.30725 -1.4855377 -1.5724235 -3.8091598 0.92497005 -380.30725 0 1302600 -380.30725 -380.30725 0.50777865 0.43997143 0.49194287 0.59142166 -380.30725 0 1302700 -380.30725 -380.30725 -0.0053627929 -0.0080244173 0.0074790362 -0.015542998 -380.30725 0 1302800 -380.30725 -380.30725 -1.4525461e-05 -0.00014694307 0.00019222403 -8.8857345e-05 -380.30725 0 1302900 -380.30725 -380.30725 -1.2884241e-08 -6.3596482e-08 1.1350138e-08 1.3593622e-08 -380.30725 0 1302973 -380.30725 -380.30725 -2.230108e-09 -3.5477666e-09 -2.6013129e-09 -5.4124445e-10 -380.30725 0 Loop time of 0.672657 on 1 procs for 733 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.139073741 -380.307246583 -380.307246583 Force two-norm initial, final = 3.27713 7.62858e-12 Force max component initial, final = 2.24754 4.55816e-12 Final line search alpha, max atom move = 1 4.55816e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60675 | 0.60675 | 0.60675 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013575 | 0.013575 | 0.013575 | 0.0 | 2.02 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.12 Other | | 0.05134 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302973 -380.57105 -380.57105 -1598.841 -2081.1172 -1418.4164 -1296.9895 -380.57105 0 1303000 -380.73601 -380.73601 84.538199 -6.4725557 -187.00134 447.08849 -380.73601 0 1303100 -380.76433 -380.76433 -67.585532 -190.03511 -46.226892 33.505403 -380.76433 0 1303200 -380.76744 -380.76744 23.164176 22.630549 -3.4496788 50.311657 -380.76744 0 1303300 -380.76803 -380.76803 7.2109845 8.8122388 1.0432558 11.777459 -380.76803 0 1303400 -380.76804 -380.76804 4.2977955 3.8793045 6.4229034 2.5911785 -380.76804 0 1303500 -380.76804 -380.76804 -0.54147253 -0.89354711 -0.22515526 -0.50571521 -380.76804 0 1303600 -380.76804 -380.76804 -0.15098347 -0.14148893 0.35641776 -0.66787923 -380.76804 0 1303700 -380.76804 -380.76804 0.096177172 -0.11528379 0.21349668 0.19031862 -380.76804 0 1303800 -380.76804 -380.76804 -0.010026093 -0.018016142 -0.010483538 -0.0015785984 -380.76804 0 1303900 -380.76804 -380.76804 2.0107214e-07 2.2508878e-07 2.9594446e-07 8.2183187e-08 -380.76804 0 1303910 -380.76804 -380.76804 -2.6744872e-07 -2.9150138e-07 -2.4601127e-07 -2.648335e-07 -380.76804 0 Loop time of 0.852668 on 1 procs for 937 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.571048325 -380.768040101 -380.768040101 Force two-norm initial, final = 3.83833 6.35333e-10 Force max component initial, final = 2.67231 3.72667e-10 Final line search alpha, max atom move = 1 3.72667e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76704 | 0.76704 | 0.76704 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 2.11 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.12 Other | | 0.06643 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303910 -381.05973 -381.05973 -1897.6576 -2376.8247 -1632.3077 -1683.8405 -381.05973 0 1304000 -381.32715 -381.32715 98.881704 -9.0465983 59.637141 246.05457 -381.32715 0 1304100 -381.33455 -381.33455 -1.3639136 6.755406 -10.21567 -0.63147648 -381.33455 0 1304200 -381.33458 -381.33458 0.14516474 0.038831644 0.91276631 -0.51610374 -381.33458 0 1304300 -381.33458 -381.33458 -0.063658202 -0.073963008 -0.080248437 -0.036763162 -381.33458 0 1304381 -381.33458 -381.33458 -3.1156353e-06 -9.8107751e-05 4.5024166e-05 4.3736679e-05 -381.33458 0 Loop time of 0.45647 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.059729164 -381.334584442 -381.334584442 Force two-norm initial, final = 4.36966 1.91274e-07 Force max component initial, final = 3.03762 1.24358e-07 Final line search alpha, max atom move = 1 1.24358e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38714 | 0.38714 | 0.38714 | 0.0 | 84.81 Neigh | 0.02475 | 0.02475 | 0.02475 | 0.0 | 5.42 Comm | 0.010227 | 0.010227 | 0.010227 | 0.0 | 2.24 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.12 Other | | 0.03374 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304381 -381.65441 -381.65441 -2524.2519 -3712.9665 -1865.9625 -1993.8268 -381.65441 0 1304400 -381.81791 -381.81791 468.89989 32.253669 812.50623 561.93978 -381.81791 0 1304500 -384.61006 -384.61006 -940.70656 -1173.3576 -936.10243 -712.65965 -384.61006 0 1304600 -384.6802 -384.6802 -4.6240753 -3.3337511 -3.4690692 -7.0694056 -384.6802 0 1304700 -384.6802 -384.6802 -0.010162088 -0.10216438 0.13007902 -0.0584009 -384.6802 0 1304800 -384.6802 -384.6802 -6.664178e-06 -4.260651e-06 -9.4926224e-06 -6.2392605e-06 -384.6802 0 1304850 -384.6802 -384.6802 -1.8440703e-08 -7.1688593e-09 -2.2802939e-08 -2.535031e-08 -384.6802 0 Loop time of 0.446602 on 1 procs for 469 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.654410205 -384.68020461 -384.68020461 Force two-norm initial, final = 5.88281 4.57975e-11 Force max component initial, final = 4.70956 3.21474e-11 Final line search alpha, max atom move = 1 3.21474e-11 Iterations, force evaluations = 469 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3884 | 0.3884 | 0.3884 | 0.0 | 86.97 Neigh | 0.015444 | 0.015444 | 0.015444 | 0.0 | 3.46 Comm | 0.0098062 | 0.0098062 | 0.0098062 | 0.0 | 2.20 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.11 Other | | 0.03238 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 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: 15160 ave 15160 max 15160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15160 Ave neighs/atom = 130.69 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304850 -384.79244 -384.79244 -1197.8594 -1632.364 -956.1649 -1005.0492 -384.79244 0 1304900 -384.87421 -384.87421 -100.32803 -150.88888 -89.189121 -60.906082 -384.87421 0 1305000 -384.88083 -384.88083 -3.9847668 -4.29705 -6.0341607 -1.6230898 -384.88083 0 1305100 -384.88083 -384.88083 0.00017609898 0.00050053582 0.00039586033 -0.0003680992 -384.88083 0 1305200 -384.88083 -384.88083 5.5617892e-07 2.4102013e-06 -7.6154193e-07 1.9877357e-08 -384.88083 0 1305216 -384.88083 -384.88083 -3.2556055e-07 -1.869885e-07 -5.9390387e-07 -1.9578927e-07 -384.88083 0 Loop time of 0.349889 on 1 procs for 366 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79243905 -384.880833913 -384.880833913 Force two-norm initial, final = 2.75731 8.22714e-10 Force max component initial, final = 2.01731 7.32926e-10 Final line search alpha, max atom move = 1 7.32926e-10 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31683 | 0.31683 | 0.31683 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006536 | 0.006536 | 0.006536 | 0.0 | 1.87 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.13 Other | | 0.026 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15132 ave 15132 max 15132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15132 Ave neighs/atom = 130.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305216 -384.94459 -384.94459 -939.56051 -1241.6616 -441.29957 -1135.7204 -384.94459 0 1305300 -384.99182 -384.99182 31.764084 49.728902 0.29617432 45.267176 -384.99182 0 1305400 -384.99194 -384.99194 -0.67188065 -0.050529026 -0.27102722 -1.6940857 -384.99194 0 1305500 -384.99194 -384.99194 -0.03092657 -0.022389458 0.014780203 -0.085170455 -384.99194 0 1305600 -384.99194 -384.99194 -5.2153211e-06 -4.8924509e-06 -3.5788627e-06 -7.1746496e-06 -384.99194 0 1305700 -384.99194 -384.99194 -3.6654531e-08 -3.8960976e-08 -4.5295403e-08 -2.5707214e-08 -384.99194 0 1305726 -384.99194 -384.99194 3.3096272e-09 4.039227e-09 3.4108501e-09 2.4788044e-09 -384.99194 0 Loop time of 0.47958 on 1 procs for 510 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.944588159 -384.99193926 -384.99193926 Force two-norm initial, final = 2.24222 8.66114e-12 Force max component initial, final = 1.53188 4.984e-12 Final line search alpha, max atom move = 1 4.984e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43565 | 0.43565 | 0.43565 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091538 | 0.0091538 | 0.0091538 | 0.0 | 1.91 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.03412 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305726 -385.02238 -385.02238 -590.06095 -686.58711 -240.65141 -842.94434 -385.02238 0 1305800 -385.07219 -385.07219 290.39728 269.39331 284.48285 317.31569 -385.07219 0 1305900 -385.0743 -385.0743 -0.37596388 -0.81148967 2.4201306 -2.7365325 -385.0743 0 1306000 -385.07433 -385.07433 -6.8707612 -1.3448435 -10.368249 -8.899191 -385.07433 0 1306100 -385.07433 -385.07433 -0.00020620831 -0.00011856216 -0.00076021287 0.00026015009 -385.07433 0 1306200 -385.07433 -385.07433 -1.901559e-09 -1.4554339e-08 6.0612672e-09 2.7883946e-09 -385.07433 0 1306229 -385.07433 -385.07433 1.2946237e-08 2.2193144e-08 -2.8908535e-09 1.9536421e-08 -385.07433 0 Loop time of 0.466153 on 1 procs for 503 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.022377972 -385.074331808 -385.074331808 Force two-norm initial, final = 1.51501 4.19638e-11 Force max component initial, final = 1.03892 2.73675e-11 Final line search alpha, max atom move = 1 2.73675e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42146 | 0.42146 | 0.42146 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00963 | 0.00963 | 0.00963 | 0.0 | 2.07 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.12 Other | | 0.0344 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306229 -385.15843 -385.15843 -48.923838 151.34604 -63.084152 -235.0334 -385.15843 0 1306300 -385.20513 -385.20513 -110.4074 -328.162 195.99034 -199.05054 -385.20513 0 1306400 -385.20673 -385.20673 1.5361871 -9.2501399 4.6957742 9.1629269 -385.20673 0 1306500 -385.20674 -385.20674 -0.4059644 -0.81183222 -0.51265346 0.10659249 -385.20674 0 1306600 -385.20674 -385.20674 0.20538389 0.26525443 0.37873327 -0.027836022 -385.20674 0 1306700 -385.20674 -385.20674 0.11792933 0.10889036 0.16206717 0.082830462 -385.20674 0 1306800 -385.20674 -385.20674 -0.009301476 -0.0091676048 -0.029937609 0.011200785 -385.20674 0 1306900 -385.20674 -385.20674 0.0010791881 -0.0030693702 0.013754656 -0.0074477213 -385.20674 0 1307000 -385.20674 -385.20674 -4.7654232e-09 -2.5086478e-08 1.1094465e-07 -1.0015444e-07 -385.20674 0 1307081 -385.20674 -385.20674 -1.8393131e-09 6.3434481e-10 -2.0122501e-09 -4.1400342e-09 -385.20674 0 Loop time of 0.787533 on 1 procs for 852 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.158428474 -385.206737249 -385.206737249 Force two-norm initial, final = 0.712008 6.60288e-12 Force max component initial, final = 0.289632 5.1023e-12 Final line search alpha, max atom move = 1 5.1023e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7134 | 0.7134 | 0.7134 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015312 | 0.015312 | 0.015312 | 0.0 | 1.94 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.12 Other | | 0.05774 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15068 ave 15068 max 15068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15068 Ave neighs/atom = 129.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307081 -385.30869 -385.30869 -200.1307 337.41768 75.563939 -1013.3737 -385.30869 0 1307100 -385.35086 -385.35086 -33.550663 -91.138634 143.56522 -153.07858 -385.35086 0 1307200 -385.35849 -385.35849 -13.634044 -28.155662 -38.797113 26.050643 -385.35849 0 1307300 -385.35855 -385.35855 0.16122642 -0.76952795 0.97051804 0.28268918 -385.35855 0 1307400 -385.35855 -385.35855 0.12790435 0.21077038 0.085192262 0.087750398 -385.35855 0 1307500 -385.35855 -385.35855 1.4847534e-05 4.3359978e-05 -1.3678464e-05 1.4861088e-05 -385.35855 0 1307600 -385.35855 -385.35855 2.8489507e-08 8.8472364e-08 2.1010687e-07 -2.1311071e-07 -385.35855 0 1307658 -385.35855 -385.35855 -1.1542332e-10 -8.3631804e-10 1.4016731e-09 -9.1162501e-10 -385.35855 0 Loop time of 0.524978 on 1 procs for 577 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.308688226 -385.35855439 -385.35855439 Force two-norm initial, final = 1.43382 2.85607e-12 Force max component initial, final = 1.24866 1.7238e-12 Final line search alpha, max atom move = 1 1.7238e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47502 | 0.47502 | 0.47502 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010159 | 0.010159 | 0.010159 | 0.0 | 1.94 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.12 Other | | 0.03903 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307658 -385.34057 -385.34057 293.90611 2183.706 -135.4828 -1166.5049 -385.34057 0 1307700 -385.4003 -385.4003 -543.02713 -587.96589 -918.59758 -122.51792 -385.4003 0 1307800 -385.42776 -385.42776 13.435107 7.5792877 31.493881 1.2321542 -385.42776 0 1307900 -385.42874 -385.42874 11.942333 3.9687399 13.617958 18.240302 -385.42874 0 1308000 -385.42876 -385.42876 0.38292253 -0.20155755 0.056610967 1.2937142 -385.42876 0 1308100 -385.42876 -385.42876 1.3660893 0.73959296 4.5751988 -1.216524 -385.42876 0 1308200 -385.42876 -385.42876 0.050742488 0.043951692 0.038848784 0.069426987 -385.42876 0 1308225 -385.42876 -385.42876 -0.0027346515 0.0029842982 -0.0021309856 -0.0090572672 -385.42876 0 Loop time of 0.541948 on 1 procs for 567 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.340571169 -385.428759953 -385.428759953 Force two-norm initial, final = 3.08633 3.0131e-05 Force max component initial, final = 2.68655 1.11883e-05 Final line search alpha, max atom move = 1 1.11883e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47199 | 0.47199 | 0.47199 | 0.0 | 87.09 Neigh | 0.017577 | 0.017577 | 0.017577 | 0.0 | 3.24 Comm | 0.012944 | 0.012944 | 0.012944 | 0.0 | 2.39 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.11 Other | | 0.03873 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308225 -384.91356 -384.91356 1228.3917 4679.0381 160.6981 -1154.561 -384.91356 0 1308300 -386.17991 -386.17991 -426.86694 -337.45865 -624.73 -318.41218 -386.17991 0 1308400 -386.22703 -386.22703 15.556716 -2.7100869 26.588102 22.792134 -386.22703 0 1308500 -386.22714 -386.22714 -0.89879174 1.5487565 -2.364902 -1.8802297 -386.22714 0 1308600 -386.22714 -386.22714 0.028172882 0.030361717 0.023593561 0.030563367 -386.22714 0 1308700 -386.22714 -386.22714 0.00017638305 0.00036430515 8.9781527e-05 7.506247e-05 -386.22714 0 1308800 -386.22714 -386.22714 1.6514606e-05 -1.6358201e-06 3.8213827e-05 1.2965813e-05 -386.22714 0 1308900 -386.22714 -386.22714 7.0069177e-07 1.283647e-06 2.6276678e-07 5.5566158e-07 -386.22714 0 1308947 -386.22714 -386.22714 6.5672491e-07 1.6529434e-06 1.0118618e-06 -6.9463053e-07 -386.22714 0 Loop time of 0.68184 on 1 procs for 722 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.913559235 -386.22714297 -386.22714297 Force two-norm initial, final = 5.944 2.4805e-09 Force max component initial, final = 5.73537 1.95178e-09 Final line search alpha, max atom move = 1 1.95178e-09 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61871 | 0.61871 | 0.61871 | 0.0 | 90.74 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.12 Comm | 0.012752 | 0.012752 | 0.012752 | 0.0 | 1.87 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.11 Other | | 0.04864 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308947 -385.48863 -385.48863 1747.4916 4155.9642 -88.427415 1174.938 -385.48863 0 1309000 -385.92943 -385.92943 5.5888134 20.73287 31.256737 -35.223167 -385.92943 0 1309100 -385.92976 -385.92976 7.3401838 5.1429098 8.9811247 7.8965169 -385.92976 0 1309180 -385.92976 -385.92976 0.013239546 0.040682194 -0.0095001113 0.0085365546 -385.92976 0 Loop time of 0.224104 on 1 procs for 233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.488628134 -385.929761495 -385.929761495 Force two-norm initial, final = 5.51258 6.60451e-05 Force max component initial, final = 4.98042 4.87204e-05 Final line search alpha, max atom move = 1 4.87204e-05 Iterations, force evaluations = 233 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2031 | 0.2031 | 0.2031 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044346 | 0.0044346 | 0.0044346 | 0.0 | 1.98 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.12 Other | | 0.01626 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15780 Ave neighs/atom = 136.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309180 -383.56115 -383.56115 4653.3541 6864.319 -452.0839 7547.8273 -383.56115 0 1309200 -384.20372 -384.20372 528.38991 1857.5446 -1316.0095 1043.6346 -384.20372 0 1309300 -384.30893 -384.30893 -28.197249 -49.452165 33.648197 -68.787778 -384.30893 0 1309400 -384.30996 -384.30996 0.16905791 -2.2282069 -2.0409463 4.7763269 -384.30996 0 1309500 -384.30997 -384.30997 -0.95223917 -0.44617829 -0.84505928 -1.5654799 -384.30997 0 1309600 -384.30997 -384.30997 0.016208586 0.039070635 0.0046737848 0.0048813377 -384.30997 0 1309700 -384.30997 -384.30997 3.9165641e-05 2.147956e-05 7.1466453e-05 2.4550911e-05 -384.30997 0 1309800 -384.30997 -384.30997 -1.1646556e-08 -4.6293802e-08 -1.5427253e-08 2.6781387e-08 -384.30997 0 1309839 -384.30997 -384.30997 1.090004e-08 1.9403254e-08 2.536344e-09 1.0760523e-08 -384.30997 0 Loop time of 0.626646 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.561148927 -384.309966838 -384.309966838 Force two-norm initial, final = 12.5319 2.87185e-11 Force max component initial, final = 9.0508 2.35243e-11 Final line search alpha, max atom move = 1 2.35243e-11 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55331 | 0.55331 | 0.55331 | 0.0 | 88.30 Neigh | 0.014511 | 0.014511 | 0.014511 | 0.0 | 2.32 Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 2.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.11 Other | | 0.04548 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309839 -381.64828 -381.64828 4936.7408 4017.056 -582.86468 11376.031 -381.64828 0 1309900 -382.78968 -382.78968 423.5767 1273.465 326.87978 -329.61472 -382.78968 0 1310000 -382.99082 -382.99082 -190.84896 -51.246272 -320.38076 -200.91983 -382.99082 0 1310100 -383.0222 -383.0222 29.097269 -0.8279275 18.33282 69.786914 -383.0222 0 1310200 -383.0229 -383.0229 4.5079777 13.553184 5.7614959 -5.7907466 -383.0229 0 1310300 -383.02291 -383.02291 0.62014478 0.65833349 0.71686093 0.48523993 -383.02291 0 1310400 -383.02291 -383.02291 -0.17867823 -0.22014346 -0.17141707 -0.14447417 -383.02291 0 1310475 -383.02291 -383.02291 -0.086469894 -0.12634216 -0.026060689 -0.10700683 -383.02291 0 Loop time of 0.603394 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.648276396 -383.022907536 -383.022907536 Force two-norm initial, final = 14.946 0.000210197 Force max component initial, final = 13.7336 0.000157436 Final line search alpha, max atom move = 1 0.000157436 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53687 | 0.53687 | 0.53687 | 0.0 | 88.97 Neigh | 0.0074196 | 0.0074196 | 0.0074196 | 0.0 | 1.23 Comm | 0.013921 | 0.013921 | 0.013921 | 0.0 | 2.31 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.13 Other | | 0.04428 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2255 ave 2255 max 2255 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: 15328 ave 15328 max 15328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15328 Ave neighs/atom = 132.138 Neighbor list builds = 17 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310475 -381.77651 -381.77651 3645.1712 1747.3627 -66.2256 9254.3764 -381.77651 0 1310500 -382.10997 -382.10997 -631.20851 177.66247 -1094.5197 -976.76834 -382.10997 0 1310600 -382.15578 -382.15578 -3.2279591 -1.8810594 -8.392409 0.58959109 -382.15578 0 1310700 -382.15583 -382.15583 0.68499206 0.81437345 0.52893692 0.71166581 -382.15583 0 1310800 -382.15583 -382.15583 0.22646074 0.024909069 0.17385844 0.4806147 -382.15583 0 1310900 -382.15583 -382.15583 -0.021077651 -0.026079705 -0.026946546 -0.010206701 -382.15583 0 1311000 -382.15583 -382.15583 0.00070007701 0.0023354672 0.015687229 -0.015922465 -382.15583 0 1311064 -382.15583 -382.15583 -0.0052955489 -0.008608401 -0.0030092151 -0.0042690304 -382.15583 0 Loop time of 0.560624 on 1 procs for 589 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.776509577 -382.155829322 -382.155829322 Force two-norm initial, final = 11.7774 1.29502e-05 Force max component initial, final = 11.3969 1.07136e-05 Final line search alpha, max atom move = 1 1.07136e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49525 | 0.49525 | 0.49525 | 0.0 | 88.34 Neigh | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.21 Comm | 0.010677 | 0.010677 | 0.010677 | 0.0 | 1.90 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.12 Other | | 0.05273 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15052 ave 15052 max 15052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15052 Ave neighs/atom = 129.759 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311064 -381.37951 -381.37951 3578.0082 1800.0492 272.24609 8661.7295 -381.37951 0 1311100 -381.69934 -381.69934 491.00893 336.10072 608.12786 528.7982 -381.69934 0 1311200 -381.75108 -381.75108 26.291708 1.1928817 39.835782 37.846462 -381.75108 0 1311300 -381.75119 -381.75119 1.0320095 1.1537275 0.61541448 1.3268865 -381.75119 0 1311400 -381.75119 -381.75119 -0.075680799 -0.32016529 0.27393677 -0.18081388 -381.75119 0 1311500 -381.75119 -381.75119 -0.003361589 -0.0029973967 -0.0028019579 -0.0042854124 -381.75119 0 1311600 -381.75119 -381.75119 -1.1841512e-05 -1.1040629e-05 -1.5161532e-05 -9.3223753e-06 -381.75119 0 1311674 -381.75119 -381.75119 -8.2804225e-07 7.1861931e-07 -3.8492972e-08 -3.1642531e-06 -381.75119 0 Loop time of 0.558348 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.379508543 -381.751189552 -381.751189552 Force two-norm initial, final = 11.1052 4.03928e-09 Force max component initial, final = 10.7505 3.91546e-09 Final line search alpha, max atom move = 1 3.91546e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50422 | 0.50422 | 0.50422 | 0.0 | 90.31 Neigh | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.05 Comm | 0.011365 | 0.011365 | 0.011365 | 0.0 | 2.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.12 Other | | 0.04171 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14996 ave 14996 max 14996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14996 Ave neighs/atom = 129.276 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311674 -381.38054 -381.38054 1996.7832 545.59258 165.19089 5279.5662 -381.38054 0 1311700 -381.49005 -381.49005 -647.95772 -658.08761 -965.34065 -320.4449 -381.49005 0 1311800 -381.55537 -381.55537 -43.228824 52.232886 -206.74581 24.826455 -381.55537 0 1311900 -381.55908 -381.55908 -7.756462 -19.033994 -14.233921 9.9985292 -381.55908 0 1312000 -381.55937 -381.55937 -0.11029837 -0.23866374 -0.057982979 -0.034248387 -381.55937 0 1312100 -381.55937 -381.55937 -0.010699471 -0.022631705 -0.011766152 0.002299444 -381.55937 0 1312200 -381.55937 -381.55937 -0.0010595047 -0.0011668665 -0.0010889715 -0.00092267615 -381.55937 0 1312219 -381.55937 -381.55937 7.7450034e-06 1.9575261e-05 8.8783539e-06 -5.2186042e-06 -381.55937 0 Loop time of 0.516893 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.380540919 -381.559368868 -381.559368868 Force two-norm initial, final = 6.73772 1.32301e-07 Force max component initial, final = 6.61871 2.9228e-08 Final line search alpha, max atom move = 1 2.9228e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44649 | 0.44649 | 0.44649 | 0.0 | 86.38 Neigh | 0.021085 | 0.021085 | 0.021085 | 0.0 | 4.08 Comm | 0.011055 | 0.011055 | 0.011055 | 0.0 | 2.14 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.12 Other | | 0.03755 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312219 -381.4548 -381.4548 1594.7708 1060.7111 273.93638 3449.6648 -381.4548 0 1312300 -381.50807 -381.50807 59.109642 109.22118 49.657895 18.449848 -381.50807 0 1312400 -381.50961 -381.50961 8.1118467 25.767685 -4.1074114 2.6752666 -381.50961 0 1312500 -381.50964 -381.50964 -0.30755362 2.5300922 -2.317775 -1.134978 -381.50964 0 1312600 -381.50964 -381.50964 0.0037454635 -0.0041902001 -0.0044791699 0.01990576 -381.50964 0 1312625 -381.50964 -381.50964 1.1927307e-05 -0.0026732118 0.0020767284 0.00063226532 -381.50964 0 Loop time of 0.372435 on 1 procs for 406 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.454798445 -381.509638889 -381.509638889 Force two-norm initial, final = 4.64597 4.86134e-06 Force max component initial, final = 4.3606 3.38895e-06 Final line search alpha, max atom move = 1 3.38895e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33635 | 0.33635 | 0.33635 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074511 | 0.0074511 | 0.0074511 | 0.0 | 2.00 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.12 Other | | 0.02813 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2250 ave 2250 max 2250 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312625 -381.36646 -381.36646 2166.5362 2659.9681 1017.5626 2822.0779 -381.36646 0 1312700 -381.42408 -381.42408 -281.56495 -131.2308 -539.06959 -174.39445 -381.42408 0 1312800 -381.42643 -381.42643 -1.6194983 -4.1617805 -2.0553678 1.3586534 -381.42643 0 1312900 -381.42643 -381.42643 -0.66627708 -0.37153334 -0.9860947 -0.64120321 -381.42643 0 1313000 -381.42643 -381.42643 -0.19690207 0.12619843 -0.5528064 -0.16409823 -381.42643 0 1313100 -381.42643 -381.42643 0.078949707 -0.052936962 0.10035145 0.18943464 -381.42643 0 1313200 -381.42643 -381.42643 0.0028679575 0.0045470656 0.0025354441 0.0015213627 -381.42643 0 1313300 -381.42643 -381.42643 3.4291422e-05 1.1407659e-05 3.9079388e-05 5.2387219e-05 -381.42643 0 1313400 -381.42643 -381.42643 2.6196535e-09 1.1455067e-08 -8.7886771e-09 5.192571e-09 -381.42643 0 1313463 -381.42643 -381.42643 7.1745985e-09 4.5952842e-09 1.2395508e-08 4.5330033e-09 -381.42643 0 Loop time of 0.765177 on 1 procs for 838 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.366460552 -381.42643326 -381.42643326 Force two-norm initial, final = 5.12357 1.78851e-11 Force max component initial, final = 3.58025 1.57948e-11 Final line search alpha, max atom move = 1 1.57948e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69029 | 0.69029 | 0.69029 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 2.01 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.12 Other | | 0.05842 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2236 ave 2236 max 2236 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313463 -381.1065 -381.1065 2289.8462 3078.9258 1582.8372 2207.7758 -381.1065 0 1313500 -381.17578 -381.17578 -491.54992 -720.95496 -447.09233 -306.60248 -381.17578 0 1313600 -381.18056 -381.18056 -6.4871242 -8.4791153 -18.197672 7.2154152 -381.18056 0 1313700 -381.1807 -381.1807 -2.2126684 -2.6033957 -1.2755161 -2.7590935 -381.1807 0 1313800 -381.1807 -381.1807 0.035541115 0.11815529 0.20906683 -0.22059878 -381.1807 0 1313900 -381.1807 -381.1807 -0.0004740725 -0.00054892014 -0.0004027251 -0.00047057227 -381.1807 0 1314000 -381.1807 -381.1807 7.2175926e-07 5.5030927e-07 9.1972514e-07 6.9524336e-07 -381.1807 0 1314078 -381.1807 -381.1807 7.4945638e-09 -7.2318347e-10 6.2592952e-09 1.694758e-08 -381.1807 0 Loop time of 0.566197 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.106501296 -381.180698141 -381.180698141 Force two-norm initial, final = 5.28676 2.42227e-11 Force max component initial, final = 3.92429 2.16472e-11 Final line search alpha, max atom move = 1 2.16472e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51092 | 0.51092 | 0.51092 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 1.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.12 Other | | 0.04335 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314078 -380.59324 -380.59324 2064.1406 2630.7629 1712.8084 1848.8507 -380.59324 0 1314100 -380.71621 -380.71621 53.11866 33.114955 81.81744 44.423584 -380.71621 0 1314200 -380.73129 -380.73129 -0.95105899 5.250766 17.068606 -25.172549 -380.73129 0 1314300 -380.73162 -380.73162 -6.1646554 -4.4563669 -10.387129 -3.6504705 -380.73162 0 1314400 -380.73162 -380.73162 -0.20336657 0.086894188 -0.20469704 -0.49229685 -380.73162 0 1314500 -380.73162 -380.73162 -0.0073781506 -0.0039211874 -0.0079408548 -0.01027241 -380.73162 0 1314600 -380.73162 -380.73162 0.00022150738 0.0004886713 3.1305499e-05 0.00014454533 -380.73162 0 1314659 -380.73162 -380.73162 -9.8680356e-07 7.1713733e-06 -7.6380607e-06 -2.4937233e-06 -380.73162 0 Loop time of 0.523473 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.593237916 -380.731623248 -380.731623248 Force two-norm initial, final = 4.82524 1.39004e-08 Force max component initial, final = 3.36708 9.81068e-09 Final line search alpha, max atom move = 1 9.81068e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47158 | 0.47158 | 0.47158 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010633 | 0.010633 | 0.010633 | 0.0 | 2.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.12 Other | | 0.04048 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314659 -380.0471 -380.0471 2241.595 2570.7277 1763.0335 2391.0237 -380.0471 0 1314700 -380.21787 -380.21787 -181.40813 -95.671617 61.360108 -509.91288 -380.21787 0 1314800 -380.22912 -380.22912 5.776951 10.639767 -2.9209289 9.6120147 -380.22912 0 1314900 -380.23005 -380.23005 -7.6198102 -0.1477181 -12.58146 -10.130253 -380.23005 0 1315000 -380.23007 -380.23007 0.10213606 0.28116967 -0.066452866 0.091691377 -380.23007 0 1315100 -380.23007 -380.23007 -2.586792e-05 -0.0012687017 0.00086784727 0.00032325071 -380.23007 0 1315105 -380.23007 -380.23007 -0.00022473356 -0.00039051526 -0.00019970888 -8.3976542e-05 -380.23007 0 Loop time of 0.408175 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.047100348 -380.230068575 -380.230068575 Force two-norm initial, final = 5.32721 1.09655e-06 Force max component initial, final = 3.30396 5.03658e-07 Final line search alpha, max atom move = 1 5.03658e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36872 | 0.36872 | 0.36872 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081184 | 0.0081184 | 0.0081184 | 0.0 | 1.99 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.13 Other | | 0.03072 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315105 -379.57816 -379.57816 1939.2072 1866.531 1456.9053 2494.1851 -379.57816 0 1315200 -379.75681 -379.75681 16.740943 -50.706477 -14.082589 115.0119 -379.75681 0 1315300 -379.75893 -379.75893 64.46316 106.00403 -39.672602 127.05806 -379.75893 0 1315400 -379.75908 -379.75908 -2.3707432 -4.8149074 -3.9262086 1.6288862 -379.75908 0 1315500 -379.75908 -379.75908 0.013107889 0.043554571 0.027073151 -0.031304057 -379.75908 0 1315600 -379.75908 -379.75908 -0.0030692057 -0.0012940989 -0.00142885 -0.0064846683 -379.75908 0 1315700 -379.75908 -379.75908 3.0616923e-05 5.5729452e-05 -8.3031325e-07 3.695163e-05 -379.75908 0 1315800 -379.75908 -379.75908 -3.5791681e-08 7.2078268e-07 4.5980589e-07 -1.2879636e-06 -379.75908 0 1315900 -379.75908 -379.75908 1.9020091e-07 7.8393698e-08 3.5770443e-07 1.3450459e-07 -379.75908 0 1316000 -379.75908 -379.75908 3.1084465e-09 3.0027506e-09 4.2289893e-09 2.0935996e-09 -379.75908 0 Loop time of 0.820887 on 1 procs for 895 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.578161076 -379.759081513 -379.759081513 Force two-norm initial, final = 4.83328 8.94642e-12 Force max component initial, final = 3.21968 5.4738e-12 Final line search alpha, max atom move = 1 5.4738e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74035 | 0.74035 | 0.74035 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 2.02 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.12 Other | | 0.06278 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2243 ave 2243 max 2243 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316000 -379.28018 -379.28018 1234.2424 640.40654 1212.7452 1849.5754 -379.28018 0 1316100 -379.49794 -379.49794 65.353941 -7.0053213 -90.451671 293.51882 -379.49794 0 1316200 -379.50581 -379.50581 9.6953438 0.10119582 -14.341255 43.32609 -379.50581 0 1316300 -379.50657 -379.50657 -0.057784781 0.013241041 -0.23346717 0.046871785 -379.50657 0 1316400 -379.50657 -379.50657 0.11005432 0.032861322 0.25405081 0.043250835 -379.50657 0 1316500 -379.50657 -379.50657 0.014606088 0.013857681 0.021382163 0.0085784217 -379.50657 0 1316519 -379.50657 -379.50657 -0.0061484061 0.0019950418 -0.022468448 0.0020281877 -379.50657 0 Loop time of 0.47168 on 1 procs for 519 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.280175323 -379.506571592 -379.506571592 Force two-norm initial, final = 3.55149 3.02025e-05 Force max component initial, final = 2.39359 2.90444e-05 Final line search alpha, max atom move = 1 2.90444e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42568 | 0.42568 | 0.42568 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009366 | 0.009366 | 0.009366 | 0.0 | 1.99 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.11 Other | | 0.03599 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316519 -379.3098 -379.3098 221.58098 -280.73118 697.13064 248.34348 -379.3098 0 1316600 -379.50903 -379.50903 45.919112 233.27254 -41.945905 -53.569303 -379.50903 0 1316700 -379.51537 -379.51537 10.487657 37.862104 1.2718618 -7.6709944 -379.51537 0 1316800 -379.51547 -379.51547 -1.1505771 -0.50003311 0.37434665 -3.3260448 -379.51547 0 1316900 -379.51547 -379.51547 -0.020225365 -0.021404414 -0.022143312 -0.01712837 -379.51547 0 1316956 -379.51547 -379.51547 0.00074071925 0.00043007477 -0.0050187598 0.0068108428 -379.51547 0 Loop time of 0.403814 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.309800369 -379.515469107 -379.515469107 Force two-norm initial, final = 2.11939 1.09728e-05 Force max component initial, final = 0.900798 8.79802e-06 Final line search alpha, max atom move = 1 8.79802e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35908 | 0.35908 | 0.35908 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079389 | 0.0079389 | 0.0079389 | 0.0 | 1.97 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.12 Other | | 0.03622 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316956 -379.55866 -379.55866 -513.72678 -858.61859 84.513008 -767.07475 -379.55866 0 1317000 -379.70478 -379.70478 111.82329 104.96246 180.86921 49.638188 -379.70478 0 1317100 -379.7082 -379.7082 9.2323802 2.6410227 6.0618318 18.994286 -379.7082 0 1317200 -379.70821 -379.70821 -0.23373005 -0.67955184 0.10854737 -0.13018569 -379.70821 0 1317300 -379.70822 -379.70822 -0.1339668 -0.25405055 0.1464712 -0.29432106 -379.70822 0 1317400 -379.70822 -379.70822 0.0014455013 0.0011548115 0.0029951182 0.00018657421 -379.70822 0 1317500 -379.70822 -379.70822 4.5157017e-06 5.7315379e-06 6.3368101e-06 1.4787571e-06 -379.70822 0 1317600 -379.70822 -379.70822 2.0814962e-08 2.7155012e-08 3.8901333e-08 -3.6114602e-09 -379.70822 0 1317601 -379.70822 -379.70822 -1.7066549e-08 -1.9136054e-08 4.471933e-09 -3.6535526e-08 -379.70822 0 Loop time of 0.599871 on 1 procs for 645 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.558657369 -379.708215084 -379.708215084 Force two-norm initial, final = 2.25278 5.61248e-11 Force max component initial, final = 1.10704 4.70767e-11 Final line search alpha, max atom move = 1 4.70767e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53227 | 0.53227 | 0.53227 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012304 | 0.012304 | 0.012304 | 0.0 | 2.05 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.12 Other | | 0.05446 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317601 -379.88077 -379.88077 -1487.2583 -2159.8511 -208.13442 -2093.7893 -379.88077 0 1317700 -380.04981 -380.04981 15.237452 -28.711631 0.38056735 74.043421 -380.04981 0 1317800 -380.04996 -380.04996 3.743206 2.2585739 1.61383 7.3572141 -380.04996 0 1317900 -380.04996 -380.04996 0.054859418 0.065324671 0.036883698 0.062369883 -380.04996 0 1318000 -380.04996 -380.04996 -2.5322969e-07 1.3289029e-05 -5.4037436e-06 -8.644974e-06 -380.04996 0 1318100 -380.04996 -380.04996 2.5445498e-09 2.6292734e-09 -3.7110002e-09 8.7153762e-09 -380.04996 0 1318129 -380.04996 -380.04996 9.5359537e-10 1.3547105e-10 3.0621081e-09 -3.3679307e-10 -380.04996 0 Loop time of 0.47542 on 1 procs for 528 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.88077105 -380.049960573 -380.049960573 Force two-norm initial, final = 4.17343 4.79666e-12 Force max component initial, final = 2.77946 3.92368e-12 Final line search alpha, max atom move = 1 3.92368e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42813 | 0.42813 | 0.42813 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095491 | 0.0095491 | 0.0095491 | 0.0 | 2.01 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.14 Other | | 0.03696 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318129 -380.38864 -380.38864 -1885.3007 -2597.7844 -437.67275 -2620.445 -380.38864 0 1318200 -380.59873 -380.59873 73.441678 125.6716 131.0692 -36.415767 -380.59873 0 1318300 -380.60437 -380.60437 15.148507 34.650161 -7.9787832 18.774144 -380.60437 0 1318400 -380.6047 -380.6047 0.96549383 1.0412626 0.83627892 1.01894 -380.6047 0 1318500 -380.6047 -380.6047 -0.082403807 -0.18043121 -0.089721457 0.02294125 -380.6047 0 1318600 -380.6047 -380.6047 0.00076616934 0.00060925162 0.0011240498 0.00056520658 -380.6047 0 1318619 -380.6047 -380.6047 -1.3788239e-05 -2.4670269e-05 2.4644832e-06 -1.9158932e-05 -380.6047 0 Loop time of 0.450314 on 1 procs for 490 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.388639932 -380.604699066 -380.604699066 Force two-norm initial, final = 4.96019 1.34334e-07 Force max component initial, final = 3.35766 4.38455e-08 Final line search alpha, max atom move = 1 4.38455e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40789 | 0.40789 | 0.40789 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088167 | 0.0088167 | 0.0088167 | 0.0 | 1.96 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.11 Other | | 0.03301 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318619 -381.05797 -381.05797 -1962.4205 -2292.4669 -657.89407 -2936.9007 -381.05797 0 1318700 -381.28361 -381.28361 -65.421313 29.677663 -111.25606 -114.68554 -381.28361 0 1318800 -381.29165 -381.29165 -41.815334 -87.634766 -65.105578 27.294341 -381.29165 0 1318900 -381.29178 -381.29178 -1.4455356 5.1785972 -15.5908 6.0755958 -381.29178 0 1319000 -381.29179 -381.29179 -0.06526352 -0.070607544 -0.045590878 -0.079592136 -381.29179 0 1319100 -381.29179 -381.29179 -0.015081086 -0.010117677 -0.014750932 -0.020374648 -381.29179 0 1319200 -381.29179 -381.29179 -0.0010500041 0.00029227616 0.00085057517 -0.0042928637 -381.29179 0 1319209 -381.29179 -381.29179 0.0092314566 0.013659228 0.0035234291 0.010511712 -381.29179 0 Loop time of 0.552115 on 1 procs for 590 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.057969152 -381.291787586 -381.291787586 Force two-norm initial, final = 4.97852 2.27689e-05 Force max component initial, final = 3.74061 1.72512e-05 Final line search alpha, max atom move = 1 1.72512e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47854 | 0.47854 | 0.47854 | 0.0 | 86.67 Neigh | 0.019924 | 0.019924 | 0.019924 | 0.0 | 3.61 Comm | 0.011576 | 0.011576 | 0.011576 | 0.0 | 2.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.12 Other | | 0.0413 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14984 ave 14984 max 14984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14984 Ave neighs/atom = 129.172 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319209 -381.78929 -381.78929 -2039.6075 -2383.8495 -802.68633 -2932.2865 -381.78929 0 1319300 -382.00128 -382.00128 -6.5255802 -7.4693002 -0.61839583 -11.489045 -382.00128 0 1319400 -382.00229 -382.00229 9.7258783 16.547212 6.0186653 6.6117572 -382.00229 0 1319500 -382.00232 -382.00232 -1.5812365 -0.52419492 -1.3193577 -2.9001568 -382.00232 0 1319600 -382.00232 -382.00232 -0.00014398272 0.14486584 -0.11327354 -0.032024252 -382.00232 0 1319700 -382.00232 -382.00232 -1.7421123e-05 4.2361708e-06 -9.9312683e-06 -4.6568271e-05 -382.00232 0 1319800 -382.00232 -382.00232 -8.5816504e-07 -1.4240637e-06 -1.4459976e-06 2.9556613e-07 -382.00232 0 1319900 -382.00232 -382.00232 5.1618558e-10 -3.1141939e-10 -6.7720255e-09 8.6320016e-09 -382.00232 0 1319921 -382.00232 -382.00232 1.1805944e-09 1.2260814e-10 1.6309851e-09 1.7881899e-09 -382.00232 0 Loop time of 0.653596 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.789286495 -382.002319299 -382.002319299 Force two-norm initial, final = 4.98286 3.60431e-12 Force max component initial, final = 3.70686 2.2596e-12 Final line search alpha, max atom move = 1 2.2596e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59061 | 0.59061 | 0.59061 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012944 | 0.012944 | 0.012944 | 0.0 | 1.98 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.12 Other | | 0.04914 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14928 ave 14928 max 14928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14928 Ave neighs/atom = 128.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319921 -382.37218 -382.37218 -1802.5467 -1839.5988 -722.35998 -2845.6814 -382.37218 0 1320000 -384.77242 -384.77242 -285.02033 -348.95708 -444.15828 -61.94562 -384.77242 0 1320100 -385.11737 -385.11737 -5.0894657 -19.866768 -37.670274 42.268644 -385.11737 0 1320200 -385.11766 -385.11766 6.1934096 0.33943534 9.8888599 8.3519335 -385.11766 0 1320300 -385.11767 -385.11767 0.0018507984 -0.0021213253 0.018895692 -0.011221972 -385.11767 0 1320400 -385.11767 -385.11767 8.9471929e-06 0.00016198761 3.8295382e-05 -0.00017344141 -385.11767 0 1320466 -385.11767 -385.11767 -3.5526918e-08 -1.7721741e-07 2.6543429e-07 -1.9479764e-07 -385.11767 0 Loop time of 0.532719 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.372182185 -385.117665021 -385.117665021 Force two-norm initial, final = 4.41253 6.4799e-10 Force max component initial, final = 3.57915 3.24871e-10 Final line search alpha, max atom move = 1 3.24871e-10 Iterations, force evaluations = 545 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47076 | 0.47076 | 0.47076 | 0.0 | 88.37 Neigh | 0.012221 | 0.012221 | 0.012221 | 0.0 | 2.29 Comm | 0.010898 | 0.010898 | 0.010898 | 0.0 | 2.05 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.11 Other | | 0.03813 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 15212 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15212 Ave neighs/atom = 131.138 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320466 -385.52331 -385.52331 -2078.5731 -3067.0114 -957.77545 -2210.9325 -385.52331 0 1320500 -385.61691 -385.61691 -164.4077 -194.69896 -352.6657 54.141569 -385.61691 0 1320600 -385.62199 -385.62199 -0.39448406 -1.4065178 2.6254559 -2.4023902 -385.62199 0 1320700 -385.62199 -385.62199 0.00034340887 0.00028417812 0.00041738501 0.00032866349 -385.62199 0 1320800 -385.62199 -385.62199 8.2162022e-06 1.9152066e-05 -2.8157313e-06 8.3122715e-06 -385.62199 0 1320900 -385.62199 -385.62199 2.5755295e-08 4.1433651e-09 3.4797611e-08 3.8324907e-08 -385.62199 0 1320947 -385.62199 -385.62199 -2.8456016e-09 -4.028841e-09 -3.6655932e-09 -8.4237051e-10 -385.62199 0 Loop time of 0.44685 on 1 procs for 481 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.523306979 -385.621986617 -385.621986617 Force two-norm initial, final = 4.86477 7.49931e-12 Force max component initial, final = 3.7639 4.93471e-12 Final line search alpha, max atom move = 1 4.93471e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40503 | 0.40503 | 0.40503 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086367 | 0.0086367 | 0.0086367 | 0.0 | 1.93 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.12 Other | | 0.03257 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320947 -385.87518 -385.87518 -2013.9574 -2651.3438 -982.95038 -2407.5781 -385.87518 0 1321000 -385.95495 -385.95495 -7.7735674 -15.3322 -10.960799 2.9722969 -385.95495 0 1321100 -385.95517 -385.95517 4.6233024 2.3982157 3.495305 7.9763866 -385.95517 0 1321200 -385.95517 -385.95517 -1.7751525e-06 1.0707542e-05 -9.435175e-06 -6.5978249e-06 -385.95517 0 1321300 -385.95517 -385.95517 -1.4262342e-08 2.9859086e-08 -2.5834427e-08 -4.6811684e-08 -385.95517 0 1321311 -385.95517 -385.95517 -2.6783771e-10 -2.348545e-09 -6.4704137e-11 1.609736e-09 -385.95517 0 Loop time of 0.335349 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.875176544 -385.955170685 -385.955170685 Force two-norm initial, final = 4.62326 9.49614e-12 Force max component initial, final = 3.24176 2.86732e-12 Final line search alpha, max atom move = 1 2.86732e-12 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30352 | 0.30352 | 0.30352 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066202 | 0.0066202 | 0.0066202 | 0.0 | 1.97 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.11 Other | | 0.02476 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2197 ave 2197 max 2197 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321311 -385.65425 -385.65425 839.03821 -136.30462 127.50554 2525.9137 -385.65425 0 1321400 -385.69042 -385.69042 -48.216347 -9.2698454 -59.271118 -76.108079 -385.69042 0 1321500 -385.69046 -385.69046 0.021727103 -0.29009097 -0.33698992 0.6922622 -385.69046 0 1321600 -385.69046 -385.69046 0.00053769561 0.00035183088 0.00050107672 0.00076017922 -385.69046 0 1321700 -385.69046 -385.69046 4.2161363e-10 1.226532e-07 -1.7310486e-07 5.1716494e-08 -385.69046 0 1321750 -385.69046 -385.69046 7.5988456e-09 5.1978393e-09 1.2119882e-08 5.4788152e-09 -385.69046 0 Loop time of 0.410153 on 1 procs for 439 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.654254846 -385.690456588 -385.690456588 Force two-norm initial, final = 3.15518 1.79286e-11 Force max component initial, final = 3.07882 1.47989e-11 Final line search alpha, max atom move = 1 1.47989e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37211 | 0.37211 | 0.37211 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076518 | 0.0076518 | 0.0076518 | 0.0 | 1.87 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.10 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.12 Other | | 0.0295 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15340 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 132.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321750 -385.84143 -385.84143 -1436.9418 -1875.6976 -472.22594 -1962.9018 -385.84143 0 1321800 -385.93083 -385.93083 -0.093028853 -86.880021 -114.55696 201.15789 -385.93083 0 1321900 -385.93169 -385.93169 -9.2391796 -25.071439 7.1206229 -9.766723 -385.93169 0 1322000 -385.9317 -385.9317 0.02417253 1.1011728 -0.42976843 -0.59888676 -385.9317 0 1322100 -385.9317 -385.9317 0.11896206 -0.053002268 0.17472788 0.23516057 -385.9317 0 1322177 -385.9317 -385.9317 0.00066789012 -0.0015946919 0.0027972482 0.00080111408 -385.9317 0 Loop time of 0.401064 on 1 procs for 427 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.841425402 -385.931699605 -385.931699605 Force two-norm initial, final = 3.47928 4.56304e-06 Force max component initial, final = 2.39603 3.40019e-06 Final line search alpha, max atom move = 1 3.40019e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36347 | 0.36347 | 0.36347 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078182 | 0.0078182 | 0.0078182 | 0.0 | 1.95 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.02922 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15304 ave 15304 max 15304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15304 Ave neighs/atom = 131.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322177 -386.15077 -386.15077 -1239.9629 -828.17095 -584.2311 -2307.4868 -386.15077 0 1322200 -386.28465 -386.28465 84.759065 -96.669718 -543.68381 894.63072 -386.28465 0 1322300 -386.31256 -386.31256 -17.041106 -30.483818 -8.9825275 -11.656974 -386.31256 0 1322400 -386.31277 -386.31277 -4.5765947 -11.748025 -2.6874972 0.70573827 -386.31277 0 1322500 -386.31278 -386.31278 -3.8385263 -5.381003 -0.23465122 -5.8999247 -386.31278 0 1322600 -386.31278 -386.31278 -0.018112203 -0.046368252 -0.054924319 0.046955961 -386.31278 0 1322700 -386.31278 -386.31278 -2.6183935e-06 1.4616762e-05 -6.0990516e-06 -1.6372891e-05 -386.31278 0 1322703 -386.31278 -386.31278 1.1327317e-06 -1.2644335e-06 4.562908e-07 4.2063379e-06 -386.31278 0 Loop time of 0.508714 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.150771308 -386.312776756 -386.312776756 Force two-norm initial, final = 3.21795 5.80141e-09 Force max component initial, final = 2.80708 5.12517e-09 Final line search alpha, max atom move = 1 5.12517e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45305 | 0.45305 | 0.45305 | 0.0 | 89.06 Neigh | 0.0078254 | 0.0078254 | 0.0078254 | 0.0 | 1.54 Comm | 0.01001 | 0.01001 | 0.01001 | 0.0 | 1.97 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.11 Other | | 0.03713 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 15484 ave 15484 max 15484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15484 Ave neighs/atom = 133.483 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322703 -386.66804 -386.66804 -1746.4754 -1218.7416 -666.4953 -3354.1893 -386.66804 0 1322800 -386.96634 -386.96634 -66.201468 -186.02883 115.94258 -128.51815 -386.96634 0 1322900 -386.97287 -386.97287 36.834174 76.170137 2.8072007 31.525183 -386.97287 0 1323000 -386.97289 -386.97289 0.1005639 0.078175613 0.17575008 0.047765997 -386.97289 0 1323061 -386.97289 -386.97289 0.0076333413 0.012329854 0.016630193 -0.0060600228 -386.97289 0 Loop time of 0.350236 on 1 procs for 358 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.668041902 -386.972888791 -386.972888791 Force two-norm initial, final = 4.55546 2.59056e-05 Force max component initial, final = 4.05811 1.99188e-05 Final line search alpha, max atom move = 1 1.99188e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30294 | 0.30294 | 0.30294 | 0.0 | 86.50 Neigh | 0.015015 | 0.015015 | 0.015015 | 0.0 | 4.29 Comm | 0.0071454 | 0.0071454 | 0.0071454 | 0.0 | 2.04 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.12 Other | | 0.02467 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15764 ave 15764 max 15764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15764 Ave neighs/atom = 135.897 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323061 -387.48567 -387.48567 -765.4579 1050.2536 -500.04373 -2846.5836 -387.48567 0 1323100 -387.95978 -387.95978 -890.44183 -2557.2813 1649.4258 -1763.4701 -387.95978 0 1323200 -388.02083 -388.02083 -27.202355 44.150487 -54.023486 -71.734066 -388.02083 0 1323300 -388.021 -388.021 -0.076367021 -0.47975185 -0.64218941 0.89284019 -388.021 0 1323400 -388.021 -388.021 0.07765443 0.13269985 0.043606727 0.056656712 -388.021 0 1323500 -388.021 -388.021 3.6393246e-08 -1.2641826e-07 1.3617974e-07 9.9418253e-08 -388.021 0 1323600 -388.021 -388.021 2.8968118e-09 2.6900651e-09 7.404531e-09 -1.4041607e-09 -388.021 0 Loop time of 0.538743 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.485670586 -388.020995611 -388.020995611 Force two-norm initial, final = 3.9651 9.81648e-12 Force max component initial, final = 3.412 8.82242e-12 Final line search alpha, max atom move = 1 8.82242e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47466 | 0.47466 | 0.47466 | 0.0 | 88.11 Neigh | 0.015472 | 0.015472 | 0.015472 | 0.0 | 2.87 Comm | 0.010723 | 0.010723 | 0.010723 | 0.0 | 1.99 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.11 Other | | 0.03722 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15736 ave 15736 max 15736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15736 Ave neighs/atom = 135.655 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323600 -388.04803 -388.04803 -75.839785 358.28701 -120.06452 -465.74185 -388.04803 0 1323700 -388.22074 -388.22074 0.0063981737 0.13810098 0.68748942 -0.80639589 -388.22074 0 1323800 -388.22074 -388.22074 -0.059195183 -0.028157054 -0.052173004 -0.097255491 -388.22074 0 1323826 -388.22074 -388.22074 -0.00149827 -0.0028752822 -0.0042489303 0.0026294026 -388.22074 0 Loop time of 0.218341 on 1 procs for 226 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.048026544 -388.220735618 -388.220735618 Force two-norm initial, final = 1.51742 8.51085e-06 Force max component initial, final = 0.554653 5.05963e-06 Final line search alpha, max atom move = 1 5.05963e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19818 | 0.19818 | 0.19818 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041912 | 0.0041912 | 0.0041912 | 0.0 | 1.92 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.11 Other | | 0.0157 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323826 -386.71729 -386.71729 2965.3016 3132.2041 2531.3169 3232.3839 -386.71729 0 1323900 -387.02628 -387.02628 -6.1554024 -12.259831 -3.1360688 -3.0703072 -387.02628 0 1324000 -387.02659 -387.02659 0.10758871 0.19515071 0.1659044 -0.038288978 -387.02659 0 1324100 -387.02659 -387.02659 0.00079990107 0.0011489428 0.0005436918 0.00070706859 -387.02659 0 1324200 -387.02659 -387.02659 2.6829122e-08 2.6380876e-07 -1.4827396e-07 -3.5047434e-08 -387.02659 0 1324274 -387.02659 -387.02659 -9.531933e-09 -2.3870691e-08 -1.8019879e-08 1.3294771e-08 -387.02659 0 Loop time of 0.424718 on 1 procs for 448 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.717287558 -387.026587304 -387.026587304 Force two-norm initial, final = 6.38149 4.10215e-11 Force max component initial, final = 3.84754 2.85438e-11 Final line search alpha, max atom move = 1 2.85438e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38567 | 0.38567 | 0.38567 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078745 | 0.0078745 | 0.0078745 | 0.0 | 1.85 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.12 Other | | 0.03059 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324274 -384.53769 -384.53769 6759.2179 7303.7613 4346.1467 8627.7458 -384.53769 0 1324300 -385.19727 -385.19727 153.72491 560.46623 -57.433231 -41.858276 -385.19727 0 1324400 -385.26015 -385.26015 108.92492 60.257901 117.4732 149.04365 -385.26015 0 1324500 -385.26068 -385.26068 0.54355132 0.59758845 0.49089559 0.54216994 -385.26068 0 1324600 -385.26068 -385.26068 0.0013293527 -0.0029911806 0.0019373828 0.0050418558 -385.26068 0 1324667 -385.26068 -385.26068 4.6199654e-05 -0.0002233269 0.00012940678 0.00023251908 -385.26068 0 Loop time of 0.408225 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.537694109 -385.26067607 -385.26067607 Force two-norm initial, final = 14.7144 5.23284e-07 Force max component initial, final = 10.3054 2.76741e-07 Final line search alpha, max atom move = 1 2.76741e-07 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35378 | 0.35378 | 0.35378 | 0.0 | 86.66 Neigh | 0.014253 | 0.014253 | 0.014253 | 0.0 | 3.49 Comm | 0.0081232 | 0.0081232 | 0.0081232 | 0.0 | 1.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.03158 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 15504 ave 15504 max 15504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15504 Ave neighs/atom = 133.655 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324667 -383.04777 -383.04777 6759.0061 5120.7817 4317.4477 10838.789 -383.04777 0 1324700 -383.84595 -383.84595 625.76215 201.07015 1181.882 494.33431 -383.84595 0 1324800 -383.91264 -383.91264 19.953981 -2.9779351 -105.82616 168.66603 -383.91264 0 1324900 -383.92203 -383.92203 5.7590638 4.566835 10.124653 2.5857036 -383.92203 0 1325000 -383.92207 -383.92207 0.472286 -0.53456306 1.8328517 0.1185694 -383.92207 0 1325100 -383.92207 -383.92207 -0.023373621 -0.049137402 0.034213906 -0.055197366 -383.92207 0 1325200 -383.92207 -383.92207 -0.0013915438 -0.0018852249 0.0011506759 -0.0034400824 -383.92207 0 1325300 -383.92207 -383.92207 -1.4049308e-05 -2.6814208e-05 -3.5517996e-05 2.0184282e-05 -383.92207 0 1325400 -383.92207 -383.92207 -1.034172e-07 -1.5864965e-07 -1.0195509e-07 -4.9646864e-08 -383.92207 0 1325499 -383.92207 -383.92207 -6.9299887e-09 -1.6142247e-08 7.3664972e-09 -1.2014217e-08 -383.92207 0 Loop time of 0.79426 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.047769632 -383.922066099 -383.922066099 Force two-norm initial, final = 15.6395 3.29816e-11 Force max component initial, final = 13.0664 1.97902e-11 Final line search alpha, max atom move = 1 1.97902e-11 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71308 | 0.71308 | 0.71308 | 0.0 | 89.78 Neigh | 0.0019574 | 0.0019574 | 0.0019574 | 0.0 | 0.25 Comm | 0.015078 | 0.015078 | 0.015078 | 0.0 | 1.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.12 Other | | 0.06304 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325499 -382.63363 -382.63363 4622.531 2982.4547 2252.3343 8632.8039 -382.63363 0 1325500 -382.66143 -382.66143 -1446.3759 -2780.6913 -2590.6811 1032.2448 -382.66143 0 1325600 -383.21395 -383.21395 -242.54206 -240.82229 -113.29881 -373.50509 -383.21395 0 1325700 -383.23144 -383.23144 -25.688923 -17.214914 -64.877834 5.0259788 -383.23144 0 1325800 -383.23164 -383.23164 -1.8759351 -0.26842319 2.2931003 -7.6524824 -383.23164 0 1325900 -383.23164 -383.23164 0.07984983 0.10425198 0.057988592 0.077308916 -383.23164 0 1326000 -383.23164 -383.23164 0.0053501656 -0.0021337413 0.017578543 0.00060569501 -383.23164 0 1326088 -383.23164 -383.23164 0.0014130873 0.0063014704 0.0021016176 -0.0041638261 -383.23164 0 Loop time of 0.551451 on 1 procs for 589 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.633634374 -383.231639873 -383.231639873 Force two-norm initial, final = 11.6834 9.83202e-06 Force max component initial, final = 10.5464 7.79834e-06 Final line search alpha, max atom move = 1 7.79834e-06 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49987 | 0.49987 | 0.49987 | 0.0 | 90.65 Neigh | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.07 Comm | 0.010377 | 0.010377 | 0.010377 | 0.0 | 1.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.12 Other | | 0.04003 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15032 ave 15032 max 15032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15032 Ave neighs/atom = 129.586 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326088 -382.58494 -382.58494 3305.8928 1874.9591 1389.1371 6653.5823 -382.58494 0 1326100 -382.73489 -382.73489 -116.1248 -116.24415 -260.63278 28.502553 -382.73489 0 1326200 -382.82207 -382.82207 -67.309218 -92.735293 -75.463714 -33.728648 -382.82207 0 1326300 -382.82318 -382.82318 9.9149421 22.678403 5.6833645 1.3830593 -382.82318 0 1326400 -382.82324 -382.82324 -1.7635881 -5.079456 -3.2385489 3.0272406 -382.82324 0 1326500 -382.82324 -382.82324 4.3715807e-05 0.00020216238 -0.00059135362 0.00052033866 -382.82324 0 1326600 -382.82324 -382.82324 -7.2176671e-07 -4.5421906e-07 -5.6652211e-07 -1.144559e-06 -382.82324 0 1326700 -382.82324 -382.82324 1.6094709e-08 1.9408981e-09 2.0572564e-08 2.5770663e-08 -382.82324 0 1326728 -382.82324 -382.82324 3.1212684e-08 6.1927919e-08 2.5763577e-08 5.946555e-09 -382.82324 0 Loop time of 0.60485 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.584938873 -382.823235455 -382.823235455 Force two-norm initial, final = 8.85699 9.48364e-11 Force max component initial, final = 8.23153 7.7174e-11 Final line search alpha, max atom move = 1 7.7174e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52683 | 0.52683 | 0.52683 | 0.0 | 87.10 Neigh | 0.020354 | 0.020354 | 0.020354 | 0.0 | 3.37 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 2.08 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.12 Other | | 0.04426 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 15024 ave 15024 max 15024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15024 Ave neighs/atom = 129.517 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326728 -382.38224 -382.38224 2844.1475 2142.5102 1354.5237 5035.4085 -382.38224 0 1326800 -382.56472 -382.56472 51.794676 83.593835 -248.73563 320.52582 -382.56472 0 1326900 -382.58038 -382.58038 -61.895425 -37.813772 -45.771563 -102.10094 -382.58038 0 1327000 -382.58056 -382.58056 5.4523408 6.303639 9.7421031 0.31128021 -382.58056 0 1327100 -382.58056 -382.58056 -1.2215311 -3.3700899 -2.3548973 2.060394 -382.58056 0 1327200 -382.58056 -382.58056 4.8642411e-07 0.00017815093 -9.8643294e-05 -7.804836e-05 -382.58056 0 1327300 -382.58056 -382.58056 3.3449037e-08 6.2907036e-07 -9.8824231e-07 4.5951907e-07 -382.58056 0 1327312 -382.58056 -382.58056 7.8026799e-09 3.6827087e-07 -2.5613482e-07 -8.872801e-08 -382.58056 0 Loop time of 0.573483 on 1 procs for 584 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.382243763 -382.580564141 -382.580564141 Force two-norm initial, final = 7.09534 5.77587e-10 Force max component initial, final = 6.27149 4.61735e-10 Final line search alpha, max atom move = 1 4.61735e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4913 | 0.4913 | 0.4913 | 0.0 | 85.67 Neigh | 0.022511 | 0.022511 | 0.022511 | 0.0 | 3.93 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 3.12 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.04099 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2248 ave 2248 max 2248 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327312 -382.17302 -382.17302 2515.7258 2769.9968 1021.7352 3755.4455 -382.17302 0 1327400 -382.27509 -382.27509 -79.279428 -97.490612 -12.851662 -127.49601 -382.27509 0 1327500 -382.27776 -382.27776 3.9075371 -10.679828 -7.2920213 29.69446 -382.27776 0 1327600 -382.2778 -382.2778 -0.16943628 -0.92467956 1.1658569 -0.74948619 -382.2778 0 1327700 -382.2778 -382.2778 -0.012486575 0.046394576 -0.13129833 0.047444031 -382.2778 0 1327719 -382.2778 -382.2778 0.011871871 0.0294797 0.0095663536 -0.0034304392 -382.2778 0 Loop time of 0.375569 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.173020097 -382.277804437 -382.277804437 Force two-norm initial, final = 6.04495 4.231e-05 Force max component initial, final = 4.71122 3.71228e-05 Final line search alpha, max atom move = 1 3.71228e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33875 | 0.33875 | 0.33875 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076287 | 0.0076287 | 0.0076287 | 0.0 | 2.03 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.12 Other | | 0.02866 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14960 ave 14960 max 14960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14960 Ave neighs/atom = 128.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327719 -381.61323 -381.61323 2152.6157 2807.8679 852.59485 2797.3844 -381.61323 0 1327800 -381.76072 -381.76072 46.73051 173.70868 -62.34085 28.823699 -381.76072 0 1327900 -381.76573 -381.76573 -30.855676 -34.783654 -13.759111 -44.024265 -381.76573 0 1328000 -381.76584 -381.76584 -1.4559591 -3.558245 -2.3049556 1.4953235 -381.76584 0 1328100 -381.76584 -381.76584 0.0041581988 0.0037353069 0.013475448 -0.0047361579 -381.76584 0 1328200 -381.76584 -381.76584 -7.7785605e-08 6.3149757e-08 1.2369745e-07 -4.2020402e-07 -381.76584 0 1328256 -381.76584 -381.76584 2.2121453e-10 1.0683735e-09 -6.5456602e-10 2.4983611e-10 -381.76584 0 Loop time of 0.485902 on 1 procs for 537 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.613225693 -381.765838319 -381.765838319 Force two-norm initial, final = 5.20834 3.70243e-12 Force max component initial, final = 3.54017 1.52155e-12 Final line search alpha, max atom move = 1 1.52155e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43802 | 0.43802 | 0.43802 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010086 | 0.010086 | 0.010086 | 0.0 | 2.08 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.12 Other | | 0.03711 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14916 ave 14916 max 14916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14916 Ave neighs/atom = 128.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328256 -380.92976 -380.92976 2101.0312 2719.0022 829.49651 2754.595 -380.92976 0 1328300 -381.10342 -381.10342 72.155261 209.26146 -81.191661 88.395981 -381.10342 0 1328400 -381.12053 -381.12053 -46.586898 -37.100687 -20.62065 -82.039357 -381.12053 0 1328500 -381.12148 -381.12148 -6.3622766 -1.8639978 -6.331915 -10.890917 -381.12148 0 1328600 -381.12149 -381.12149 0.21676227 0.42197247 -0.38630798 0.61462232 -381.12149 0 1328700 -381.12149 -381.12149 0.00026210561 0.00022526849 0.00057513621 -1.4087876e-05 -381.12149 0 1328800 -381.12149 -381.12149 -2.263968e-06 2.8824281e-05 -3.6617133e-05 1.0009482e-06 -381.12149 0 1328900 -381.12149 -381.12149 -1.3064153e-08 1.3808794e-08 -5.0564847e-08 -2.4364048e-09 -381.12149 0 1328946 -381.12149 -381.12149 -5.2046083e-09 -8.3104648e-10 -2.0457929e-09 -1.2736986e-08 -381.12149 0 Loop time of 0.620681 on 1 procs for 690 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.929758448 -381.121492126 -381.121492126 Force two-norm initial, final = 5.25233 1.75825e-11 Force max component initial, final = 3.4911 1.61596e-11 Final line search alpha, max atom move = 1 1.61596e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56076 | 0.56076 | 0.56076 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 2.00 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.13 Other | | 0.04661 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328946 -380.22507 -380.22507 2616.8055 3254.8831 893.63524 3701.8982 -380.22507 0 1329000 -380.46292 -380.46292 50.379548 255.49454 -93.469064 -10.886837 -380.46292 0 1329100 -380.47596 -380.47596 121.32759 134.306 198.71282 30.963934 -380.47596 0 1329200 -380.47681 -380.47681 -5.0771873 2.0232882 -20.499059 3.2442092 -380.47681 0 1329300 -380.47682 -380.47682 -4.1129943 -2.5277435 -3.5278689 -6.2833706 -380.47682 0 1329400 -380.47682 -380.47682 0.00016896004 -0.0043625942 0.0026338074 0.0022356669 -380.47682 0 1329471 -380.47682 -380.47682 -0.00021168774 -3.9656096e-05 -0.00034072077 -0.00025468634 -380.47682 0 Loop time of 0.464489 on 1 procs for 525 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.225067278 -380.476824394 -380.476824394 Force two-norm initial, final = 6.72341 8.22696e-07 Force max component initial, final = 4.71231 4.36036e-07 Final line search alpha, max atom move = 1 4.36036e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41919 | 0.41919 | 0.41919 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092592 | 0.0092592 | 0.0092592 | 0.0 | 1.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.13 Other | | 0.03533 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329471 -379.73612 -379.73612 2267.967 2498.5056 594.60564 3710.7898 -379.73612 0 1329500 -379.95858 -379.95858 -219.6534 48.179601 -961.49566 254.35587 -379.95858 0 1329600 -379.98561 -379.98561 -18.862846 -35.315541 -41.746447 20.473452 -379.98561 0 1329700 -379.9863 -379.9863 12.77725 20.14584 -2.5334629 20.719374 -379.9863 0 1329800 -379.98634 -379.98634 0.22774689 -0.65810117 -0.10460934 1.4459512 -379.98634 0 1329900 -379.98634 -379.98634 0.034577962 0.04858662 0.031112881 0.024034385 -379.98634 0 1330000 -379.98634 -379.98634 0.0070356405 0.0054877926 0.0089509131 0.0066682158 -379.98634 0 1330100 -379.98634 -379.98634 0.0001147414 0.00034715052 -0.00028346472 0.00028053842 -379.98634 0 1330118 -379.98634 -379.98634 8.4986168e-05 4.6395872e-05 0.00011926412 8.9298513e-05 -379.98634 0 Loop time of 0.59554 on 1 procs for 647 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.736122914 -379.986336469 -379.986336469 Force two-norm initial, final = 6.23402 2.50234e-07 Force max component initial, final = 4.75062 1.53432e-07 Final line search alpha, max atom move = 1 1.53432e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53737 | 0.53737 | 0.53737 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011942 | 0.011942 | 0.011942 | 0.0 | 2.01 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.12 Other | | 0.04538 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330118 -379.53371 -379.53371 1027.7547 842.87987 110.49568 2129.8885 -379.53371 0 1330200 -379.70651 -379.70651 -35.724542 -13.297528 -28.724358 -65.15174 -379.70651 0 1330300 -379.7084 -379.7084 -9.6478133 -33.329877 18.535148 -14.14871 -379.7084 0 1330400 -379.70841 -379.70841 -0.1229056 -0.61414011 1.1932734 -0.94785011 -379.70841 0 1330500 -379.70841 -379.70841 0.7559488 0.91705258 0.58487759 0.76591622 -379.70841 0 1330600 -379.70841 -379.70841 0.00033471705 0.017590987 -0.0093199564 -0.0072668797 -379.70841 0 1330700 -379.70841 -379.70841 -0.0039348403 -0.0058125336 -0.0035535463 -0.0024384409 -379.70841 0 1330800 -379.70841 -379.70841 -0.0017335264 -0.0032905769 -0.00036388006 -0.0015461222 -379.70841 0 1330816 -379.70841 -379.70841 0.0008093649 0.00099066358 0.00052132787 0.00091610326 -379.70841 0 Loop time of 0.629973 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.533711104 -379.708413704 -379.708413704 Force two-norm initial, final = 3.60228 2.14665e-06 Force max component initial, final = 2.74023 1.27716e-06 Final line search alpha, max atom move = 1 1.27716e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5649 | 0.5649 | 0.5649 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01247 | 0.01247 | 0.01247 | 0.0 | 1.98 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.13 Other | | 0.05163 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330816 -379.42167 -379.42167 215.55607 -235.79204 -214.64481 1097.1051 -379.42167 0 1330900 -379.60447 -379.60447 -269.59892 -690.01723 -88.310799 -30.468744 -379.60447 0 1331000 -379.61247 -379.61247 -51.747396 -58.185647 -2.2532653 -94.803274 -379.61247 0 1331100 -379.61265 -379.61265 12.810223 25.559508 15.336792 -2.4656316 -379.61265 0 1331200 -379.61266 -379.61266 -0.51227593 0.74799456 -1.0353966 -1.2494257 -379.61266 0 1331300 -379.61266 -379.61266 -0.43228927 -0.58387376 -0.80541941 0.092425345 -379.61266 0 1331400 -379.61266 -379.61266 0.068609452 -0.33161905 0.18338459 0.35406281 -379.61266 0 1331500 -379.61266 -379.61266 0.069028743 0.067743479 0.20922791 -0.069885164 -379.61266 0 1331582 -379.61266 -379.61266 -0.0032107745 -0.00083309902 -0.0081757481 -0.00062347646 -379.61266 0 Loop time of 0.702014 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.421669366 -379.612662239 -379.612662239 Force two-norm initial, final = 2.47386 1.22245e-05 Force max component initial, final = 1.41438 1.05575e-05 Final line search alpha, max atom move = 1 1.05575e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62383 | 0.62383 | 0.62383 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01924 | 0.01924 | 0.01924 | 0.0 | 2.74 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Other | | 0.05795 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331582 -379.57676 -379.57676 -602.73108 -874.85193 -549.82861 -383.51271 -379.57676 0 1331600 -379.72405 -379.72405 -10.318176 41.538471 53.45572 -125.94872 -379.72405 0 1331700 -379.73245 -379.73245 -23.626217 -80.349589 62.677425 -53.206487 -379.73245 0 1331800 -379.73282 -379.73282 0.89351117 -12.134706 8.53492 6.2803191 -379.73282 0 1331900 -379.73282 -379.73282 0.0085250499 -0.042938855 -0.0076377592 0.076151764 -379.73282 0 1331940 -379.73282 -379.73282 -6.0913025e-05 0.0037981153 -0.0025867597 -0.0013940946 -379.73282 0 Loop time of 0.304522 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.576760695 -379.732821565 -379.732821565 Force two-norm initial, final = 2.25382 6.35722e-06 Force max component initial, final = 1.12966 4.90117e-06 Final line search alpha, max atom move = 1 4.90117e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27521 | 0.27521 | 0.27521 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060215 | 0.0060215 | 0.0060215 | 0.0 | 1.98 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.12 Other | | 0.02284 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2205 ave 2205 max 2205 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331940 -379.8435 -379.8435 -1282.3134 -2098.0914 -670.83182 -1078.017 -379.8435 0 1332000 -380.01182 -380.01182 124.02243 116.55258 70.311888 185.2028 -380.01182 0 1332100 -380.01217 -380.01217 0.84027039 6.1021733 -10.111489 6.5301269 -380.01217 0 1332200 -380.01217 -380.01217 -0.8375195 0.049969856 -1.1023996 -1.4601287 -380.01217 0 1332300 -380.01217 -380.01217 0.186536 -0.90881671 0.76244408 0.70598062 -380.01217 0 1332400 -380.01217 -380.01217 0.27071187 0.13623259 0.38616679 0.28973623 -380.01217 0 1332500 -380.01217 -380.01217 0.00059499343 0.088491377 -0.060106824 -0.026599573 -380.01217 0 1332600 -380.01217 -380.01217 -0.049277794 -0.077170638 -0.023068994 -0.047593751 -380.01217 0 1332700 -380.01217 -380.01217 1.1690603e-06 2.870405e-05 -4.1389508e-06 -2.1057918e-05 -380.01217 0 1332800 -380.01217 -380.01217 -1.2421903e-08 6.6322031e-08 1.5697686e-07 -2.6056459e-07 -380.01217 0 1332900 -380.01217 -380.01217 -2.7191843e-09 -1.0465209e-08 5.2621695e-09 -2.9545139e-09 -380.01217 0 1332929 -380.01217 -380.01217 -1.1669329e-09 -3.7540528e-09 -2.6247062e-09 2.8779604e-09 -380.01217 0 Loop time of 0.907401 on 1 procs for 989 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.843503099 -380.012171998 -380.012171998 Force two-norm initial, final = 3.53784 7.25264e-12 Force max component initial, final = 2.70613 4.83491e-12 Final line search alpha, max atom move = 1 4.83491e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81989 | 0.81989 | 0.81989 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017806 | 0.017806 | 0.017806 | 0.0 | 1.96 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.12 Other | | 0.06837 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332929 -380.23847 -380.23847 -1246.5329 -1643.2241 -735.9268 -1360.4478 -380.23847 0 1333000 -380.40796 -380.40796 -109.78404 -193.94006 -107.10692 -28.305153 -380.40796 0 1333100 -380.41494 -380.41494 4.5271296 -4.1908228 4.8036546 12.968557 -380.41494 0 1333200 -380.41512 -380.41512 7.768042 1.9266724 25.616694 -4.2392408 -380.41512 0 1333300 -380.41514 -380.41514 -0.18166274 -0.29618844 -0.051590397 -0.19720937 -380.41514 0 1333400 -380.41514 -380.41514 -0.00081341557 -0.0010825311 -0.00099494438 -0.00036277125 -380.41514 0 1333500 -380.41514 -380.41514 -4.9946864e-07 -6.9986345e-07 1.9469872e-07 -9.9324118e-07 -380.41514 0 1333580 -380.41514 -380.41514 -1.3282678e-08 -1.1352818e-08 -6.5150411e-09 -2.1980176e-08 -380.41514 0 Loop time of 0.57741 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.238472495 -380.415136824 -380.415136824 Force two-norm initial, final = 3.18539 4.53159e-11 Force max component initial, final = 2.11381 2.82644e-11 Final line search alpha, max atom move = 1 2.82644e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51908 | 0.51908 | 0.51908 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01159 | 0.01159 | 0.01159 | 0.0 | 2.01 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.13 Other | | 0.04587 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333580 -380.71554 -380.71554 -1558.5185 -2284.2041 -880.802 -1510.5493 -380.71554 0 1333600 -380.88556 -380.88556 536.64839 796.83861 -310.97289 1124.0794 -380.88556 0 1333700 -380.92021 -380.92021 -25.813923 -9.0589659 -44.883322 -23.499482 -380.92021 0 1333800 -380.92188 -380.92188 -0.76917827 -3.0968068 0.53683402 0.25243795 -380.92188 0 1333900 -380.92189 -380.92189 0.1307083 0.27920404 0.26698949 -0.15406863 -380.92189 0 1334000 -380.92189 -380.92189 0.20331348 0.070015056 0.10488225 0.43504313 -380.92189 0 1334100 -380.92189 -380.92189 0.10554651 0.18654272 0.0068844645 0.12321234 -380.92189 0 1334105 -380.92189 -380.92189 -0.011998012 -0.025526366 0.0062395592 -0.016707228 -380.92189 0 Loop time of 0.495806 on 1 procs for 525 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.715541716 -380.921893487 -380.921893487 Force two-norm initial, final = 3.87883 5.61865e-05 Force max component initial, final = 2.92553 3.25099e-05 Final line search alpha, max atom move = 1 3.25099e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43604 | 0.43604 | 0.43604 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094695 | 0.0094695 | 0.0094695 | 0.0 | 1.91 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.12 Other | | 0.04958 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334105 -381.27446 -381.27446 -1931.3422 -2702.5922 -1078.4637 -2012.9706 -381.27446 0 1334200 -381.53108 -381.53108 -50.508905 -55.383926 -44.729187 -51.413602 -381.53108 0 1334300 -381.53194 -381.53194 74.987036 68.076208 62.449963 94.434939 -381.53194 0 1334400 -381.53249 -381.53249 2.2464485 -2.229004 7.0494811 1.9188684 -381.53249 0 1334500 -381.53253 -381.53253 0.47999293 -1.5512893 -5.3057465 8.2970145 -381.53253 0 1334600 -381.53253 -381.53253 0.0094571784 0.036319519 -0.0092967569 0.0013487728 -381.53253 0 1334700 -381.53253 -381.53253 0.0001048224 -0.00056815374 0.00030022426 0.00058239669 -381.53253 0 1334800 -381.53253 -381.53253 0.00026764652 0.00061241334 -4.9560572e-05 0.00024008678 -381.53253 0 1334893 -381.53253 -381.53253 4.6062174e-09 -2.0366002e-09 -5.6509118e-09 2.1506164e-08 -381.53253 0 Loop time of 0.736633 on 1 procs for 788 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.274463273 -381.532531219 -381.532531219 Force two-norm initial, final = 4.59158 4.11006e-11 Force max component initial, final = 3.4421 2.74169e-11 Final line search alpha, max atom move = 1 2.74169e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64465 | 0.64465 | 0.64465 | 0.0 | 87.51 Neigh | 0.020557 | 0.020557 | 0.020557 | 0.0 | 2.79 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 2.11 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.12 Other | | 0.05486 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334893 -381.97839 -381.97839 -2372.4465 -3729.9365 -1478.3921 -1909.011 -381.97839 0 1334900 -382.14067 -382.14067 -378.66002 -606.15013 -1750.606 1220.7761 -382.14067 0 1335000 -384.67735 -384.67735 -1127.9825 -1187.7472 -920.85642 -1275.3438 -384.67735 0 1335100 -384.78767 -384.78767 -229.99137 -268.05459 -142.32353 -279.59599 -384.78767 0 1335200 -384.79047 -384.79047 -12.340854 -17.171283 -12.340931 -7.5103478 -384.79047 0 1335300 -384.79048 -384.79048 -0.099415881 -0.096921303 -0.009753645 -0.1915727 -384.79048 0 1335400 -384.79048 -384.79048 -0.004548029 -0.019444774 -0.00011778502 0.0059184716 -384.79048 0 1335500 -384.79048 -384.79048 -0.0050293428 -0.0054436219 -0.01086744 0.0012230333 -384.79048 0 1335600 -384.79048 -384.79048 5.0266654e-06 2.6347199e-05 0.00033367297 -0.00034494017 -384.79048 0 1335700 -384.79048 -384.79048 2.7402677e-08 9.7552985e-09 2.8547096e-08 4.3905636e-08 -384.79048 0 1335745 -384.79048 -384.79048 -2.3043746e-09 -2.2964479e-09 -1.1723752e-09 -3.4443008e-09 -384.79048 0 Loop time of 0.837014 on 1 procs for 852 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.97839305 -384.790475616 -384.790475616 Force two-norm initial, final = 5.65382 7.33584e-12 Force max component initial, final = 4.7107 4.34492e-12 Final line search alpha, max atom move = 1 4.34492e-12 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72856 | 0.72856 | 0.72856 | 0.0 | 87.04 Neigh | 0.029851 | 0.029851 | 0.029851 | 0.0 | 3.57 Comm | 0.017573 | 0.017573 | 0.017573 | 0.0 | 2.10 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.12 Other | | 0.05988 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249 ave 2249 max 2249 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: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 132.345 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335745 -384.93941 -384.93941 -1340.5888 -1814.999 -942.30883 -1264.4586 -384.93941 0 1335800 -385.00658 -385.00658 69.488471 237.20696 43.211516 -71.953068 -385.00658 0 1335900 -385.00987 -385.00987 -4.3074286 35.561009 -10.066312 -38.416983 -385.00987 0 1336000 -385.00993 -385.00993 2.203599 3.5018329 2.3867847 0.72217932 -385.00993 0 1336100 -385.00993 -385.00993 0.00035989417 0.00051685546 4.3650255e-05 0.0005191768 -385.00993 0 1336110 -385.00993 -385.00993 -0.0023215 0.017934542 -0.0049490461 -0.019949996 -385.00993 0 Loop time of 0.360175 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.939408426 -385.009932814 -385.009932814 Force two-norm initial, final = 3.06273 3.42288e-05 Force max component initial, final = 2.23971 2.45793e-05 Final line search alpha, max atom move = 1 2.45793e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32792 | 0.32792 | 0.32792 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006743 | 0.006743 | 0.006743 | 0.0 | 1.87 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.11 Other | | 0.025 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15144 ave 15144 max 15144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15144 Ave neighs/atom = 130.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336110 -385.05952 -385.05952 -1065.5032 -1274.6463 -579.43675 -1342.4267 -385.05952 0 1336200 -385.10434 -385.10434 4.6908537 4.3197552 10.197574 -0.44476822 -385.10434 0 1336300 -385.10464 -385.10464 0.36406943 0.63729169 0.16505587 0.28986074 -385.10464 0 1336400 -385.10464 -385.10464 0.2934863 0.76611733 0.23667929 -0.12233774 -385.10464 0 1336500 -385.10464 -385.10464 0.00081431722 -0.0052986057 -0.0037500344 0.011491592 -385.10464 0 1336600 -385.10464 -385.10464 2.6479866e-05 2.059412e-05 2.4351971e-05 3.4493505e-05 -385.10464 0 1336700 -385.10464 -385.10464 3.3048059e-09 -6.7701789e-10 2.3799976e-09 8.211438e-09 -385.10464 0 1336729 -385.10464 -385.10464 6.395124e-09 3.8426735e-09 7.6172574e-09 7.7254409e-09 -385.10464 0 Loop time of 0.580402 on 1 procs for 619 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.05951737 -385.104642231 -385.104642231 Force two-norm initial, final = 2.47883 1.44034e-11 Force max component initial, final = 1.65413 9.509e-12 Final line search alpha, max atom move = 1 9.509e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51954 | 0.51954 | 0.51954 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011168 | 0.011168 | 0.011168 | 0.0 | 1.92 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.04889 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336729 -385.13878 -385.13878 -721.14415 -609.76088 -588.26824 -965.40335 -385.13878 0 1336800 -385.18004 -385.18004 279.93248 330.8917 304.37289 204.53285 -385.18004 0 1336900 -385.18086 -385.18086 8.3425889 2.0315315 16.427944 6.5682914 -385.18086 0 1337000 -385.18089 -385.18089 -0.021351997 -0.06041925 0.0022823206 -0.0059190627 -385.18089 0 1337100 -385.18089 -385.18089 -6.7707896e-06 -6.6542519e-06 -6.5916247e-06 -7.0664922e-06 -385.18089 0 1337200 -385.18089 -385.18089 -2.2958675e-08 -1.7607859e-08 -1.3926665e-08 -3.73415e-08 -385.18089 0 1337215 -385.18089 -385.18089 -8.8078301e-10 -4.5652078e-10 1.2275103e-10 -2.3085793e-09 -385.18089 0 Loop time of 0.444276 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.138783376 -385.180885387 -385.180885387 Force two-norm initial, final = 1.70332 6.34027e-12 Force max component initial, final = 1.18826 2.83952e-12 Final line search alpha, max atom move = 1 2.83952e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40072 | 0.40072 | 0.40072 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097325 | 0.0097325 | 0.0097325 | 0.0 | 2.19 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.0332 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15092 Ave neighs/atom = 130.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337215 -385.23203 -385.23203 -311.77109 91.94741 -364.71394 -662.54676 -385.23203 0 1337300 -385.28334 -385.28334 0.46957739 38.734864 -30.627079 -6.6990525 -385.28334 0 1337400 -385.28557 -385.28557 4.132914 8.1766752 13.201605 -8.9795381 -385.28557 0 1337500 -385.28561 -385.28561 -0.83268267 0.2993834 -2.5319789 -0.26545247 -385.28561 0 1337600 -385.28561 -385.28561 -0.030815952 -0.11966196 0.068261845 -0.041047737 -385.28561 0 1337700 -385.28561 -385.28561 -0.031734207 -0.041826292 -0.031034058 -0.022342272 -385.28561 0 1337777 -385.28561 -385.28561 0.0040520977 -0.0019674387 0.0070131517 0.0071105799 -385.28561 0 Loop time of 0.522903 on 1 procs for 562 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.232029086 -385.285613008 -385.285613008 Force two-norm initial, final = 1.12298 2.69123e-05 Force max component initial, final = 0.814856 8.74763e-06 Final line search alpha, max atom move = 1 8.74763e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47201 | 0.47201 | 0.47201 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010492 | 0.010492 | 0.010492 | 0.0 | 2.01 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.15 Other | | 0.03953 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337777 -385.37587 -385.37587 -107.77431 795.7977 -79.362753 -1039.7579 -385.37587 0 1337800 -385.45112 -385.45112 304.3439 428.47123 468.95179 15.608675 -385.45112 0 1337900 -385.6127 -385.6127 -379.60375 -724.98986 -351.57494 -62.246453 -385.6127 0 1338000 -385.63866 -385.63866 -21.802272 -15.806802 -49.884053 0.28403741 -385.63866 0 1338100 -385.63879 -385.63879 -2.0710475 -4.8056698 -5.8216365 4.4141639 -385.63879 0 1338200 -385.63879 -385.63879 0.0065108204 0.00574774 0.0069209353 0.0068637859 -385.63879 0 1338299 -385.63879 -385.63879 1.2507042e-05 1.3985772e-05 1.0367931e-05 1.3167425e-05 -385.63879 0 Loop time of 0.493838 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.375866726 -385.638793475 -385.638793475 Force two-norm initial, final = 1.71511 3.32235e-08 Force max component initial, final = 1.2775 1.68995e-08 Final line search alpha, max atom move = 1 1.68995e-08 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44612 | 0.44612 | 0.44612 | 0.0 | 90.34 Neigh | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.38 Comm | 0.0094957 | 0.0094957 | 0.0094957 | 0.0 | 1.92 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.12 Other | | 0.03568 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338299 -385.77122 -385.77122 146.41839 2928.819 -19.557357 -2470.0065 -385.77122 0 1338300 -385.78313 -385.78313 -735.12128 -734.82152 -839.09324 -631.44909 -385.78313 0 1338400 -386.17375 -386.17375 1032.1233 1550.7086 31.894794 1513.7664 -386.17375 0 1338500 -386.19019 -386.19019 -8.8824905 -6.4212636 5.0372425 -25.26345 -386.19019 0 1338600 -386.19021 -386.19021 0.2467069 0.27189976 0.25601556 0.21220537 -386.19021 0 1338700 -386.19021 -386.19021 -6.7921314e-05 -0.00015191811 -0.00015402583 0.00010217999 -386.19021 0 1338800 -386.19021 -386.19021 -8.6279438e-10 4.474059e-09 8.6918623e-09 -1.5754304e-08 -386.19021 0 1338820 -386.19021 -386.19021 9.9138254e-11 6.5903155e-09 -1.3938444e-08 7.6455433e-09 -386.19021 0 Loop time of 0.491701 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.771224198 -386.190211909 -386.190211909 Force two-norm initial, final = 4.76095 2.13269e-11 Force max component initial, final = 3.55538 1.67458e-11 Final line search alpha, max atom move = 1 1.67458e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44254 | 0.44254 | 0.44254 | 0.0 | 90.00 Neigh | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Comm | 0.010719 | 0.010719 | 0.010719 | 0.0 | 2.18 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.12 Other | | 0.0373 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338820 -386.25726 -386.25726 -111.75851 1911.7861 -67.245289 -2179.8164 -386.25726 0 1338900 -386.81177 -386.81177 21.291389 -2.9887091 -47.771293 114.63417 -386.81177 0 1339000 -386.81274 -386.81274 -0.21740869 -0.12136012 -0.40822706 -0.12263888 -386.81274 0 1339100 -386.81274 -386.81274 3.8523552e-05 5.8672126e-05 3.8174647e-05 1.8723882e-05 -386.81274 0 1339200 -386.81274 -386.81274 -6.5199159e-09 -1.5320788e-09 -2.5344502e-09 -1.5493219e-08 -386.81274 0 1339300 -386.81274 -386.81274 -2.0256177e-09 3.974071e-09 -8.3755399e-09 -1.6753841e-09 -386.81274 0 1339330 -386.81274 -386.81274 -1.0548141e-09 -1.088047e-09 -1.8027344e-09 -2.7366093e-10 -386.81274 0 Loop time of 0.483266 on 1 procs for 510 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.257262248 -386.812735253 -386.812735253 Force two-norm initial, final = 3.90308 3.73128e-12 Force max component initial, final = 2.618 2.15649e-12 Final line search alpha, max atom move = 1 2.15649e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43608 | 0.43608 | 0.43608 | 0.0 | 90.24 Neigh | 0.0029521 | 0.0029521 | 0.0029521 | 0.0 | 0.61 Comm | 0.009438 | 0.009438 | 0.009438 | 0.0 | 1.95 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.11 Other | | 0.03415 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 16000 ave 16000 max 16000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16000 Ave neighs/atom = 137.931 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339330 -385.46469 -385.46469 2624.6609 4400.9739 22.639082 3450.3697 -385.46469 0 1339400 -385.91745 -385.91745 -1.8419521 110.50902 -195.54479 79.509911 -385.91745 0 1339500 -385.91861 -385.91861 0.8235599 -0.36546534 1.495625 1.34052 -385.91861 0 1339600 -385.91861 -385.91861 0.0024843623 0.0093507141 0.0014240225 -0.0033216497 -385.91861 0 1339700 -385.91861 -385.91861 1.2148604e-06 -3.0263626e-06 2.1165009e-06 4.5544429e-06 -385.91861 0 1339766 -385.91861 -385.91861 5.8693503e-09 1.2513026e-08 1.8908931e-09 3.2041316e-09 -385.91861 0 Loop time of 0.408798 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.464688114 -385.918612596 -385.918612596 Force two-norm initial, final = 6.97548 1.6627e-11 Force max component initial, final = 5.26349 1.50202e-11 Final line search alpha, max atom move = 1 1.50202e-11 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37228 | 0.37228 | 0.37228 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075243 | 0.0075243 | 0.0075243 | 0.0 | 1.84 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.11 Other | | 0.02846 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 15788 ave 15788 max 15788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15788 Ave neighs/atom = 136.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339766 -383.20435 -383.20435 5769.1433 7012.204 868.80534 9426.4206 -383.20435 0 1339800 -384.07265 -384.07265 371.44281 496.06074 397.58555 220.68216 -384.07265 0 1339900 -384.14187 -384.14187 -4.2941485 -21.04985 -15.99212 24.159524 -384.14187 0 1340000 -384.14287 -384.14287 0.10300546 -5.0407241 2.2336831 3.1160573 -384.14287 0 1340100 -384.14289 -384.14289 0.0087400328 -0.2012104 0.16528091 0.062149588 -384.14289 0 1340200 -384.14289 -384.14289 8.4410414e-06 -0.00016622788 -0.00032873438 0.00052028538 -384.14289 0 1340239 -384.14289 -384.14289 0.0028902784 0.0038731048 0.0027387908 0.0020589397 -384.14289 0 Loop time of 0.435441 on 1 procs for 473 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.204346212 -384.14288616 -384.14288616 Force two-norm initial, final = 14.446 6.27361e-06 Force max component initial, final = 11.3051 4.71585e-06 Final line search alpha, max atom move = 1 4.71585e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39303 | 0.39303 | 0.39303 | 0.0 | 90.26 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.10 Comm | 0.0081365 | 0.0081365 | 0.0081365 | 0.0 | 1.87 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.11 Other | | 0.03324 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340239 -381.79614 -381.79614 5275.3133 3729.4179 694.39778 11402.124 -381.79614 0 1340300 -382.81182 -382.81182 26.214056 -114.46263 294.17765 -101.07285 -382.81182 0 1340400 -382.96161 -382.96161 1550.3311 1880.9058 1503.4878 1266.5997 -382.96161 0 1340500 -382.99645 -382.99645 70.705833 82.626132 -67.099457 196.59082 -382.99645 0 1340600 -382.99707 -382.99707 -0.48675757 0.19789061 -1.3428786 -0.31528467 -382.99707 0 1340700 -382.99707 -382.99707 -0.12284014 -0.088206613 -0.17138618 -0.10892764 -382.99707 0 1340800 -382.99707 -382.99707 -0.0024674015 -0.0018481853 -0.0050065939 -0.0005474252 -382.99707 0 1340900 -382.99707 -382.99707 -0.00035935532 -3.9941534e-06 -0.0013200572 0.00024598539 -382.99707 0 1341000 -382.99707 -382.99707 1.1171234e-07 -1.8384351e-06 2.6399887e-06 -4.664166e-07 -382.99707 0 1341054 -382.99707 -382.99707 3.0147666e-09 4.9900269e-09 -8.1149839e-10 4.8657714e-09 -382.99707 0 Loop time of 0.765829 on 1 procs for 815 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.79614472 -382.997068349 -382.997068349 Force two-norm initial, final = 14.8825 1.1054e-11 Force max component initial, final = 13.8023 6.2026e-12 Final line search alpha, max atom move = 1 6.2026e-12 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67759 | 0.67759 | 0.67759 | 0.0 | 88.48 Neigh | 0.015723 | 0.015723 | 0.015723 | 0.0 | 2.05 Comm | 0.015344 | 0.015344 | 0.015344 | 0.0 | 2.00 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.11 Other | | 0.05614 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 131.31 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341054 -381.89828 -381.89828 3670.7246 1678.1372 293.97063 9040.0658 -381.89828 0 1341100 -382.20327 -382.20327 77.028582 138.77266 419.41195 -327.09886 -382.20327 0 1341200 -382.23714 -382.23714 5.2973233 59.284173 -5.2313425 -38.16086 -382.23714 0 1341300 -382.25305 -382.25305 -236.39941 -215.45113 -40.392257 -453.35485 -382.25305 0 1341400 -382.25646 -382.25646 11.242155 -0.25740306 -6.7208347 40.704704 -382.25646 0 1341500 -382.25662 -382.25662 0.50724981 0.5884217 1.481112 -0.54778429 -382.25662 0 1341600 -382.25662 -382.25662 -0.0042369834 -0.01303137 -0.041242554 0.041562974 -382.25662 0 1341700 -382.25662 -382.25662 0.0060735246 0.010053404 0.02265335 -0.014486181 -382.25662 0 1341800 -382.25662 -382.25662 0.0001101755 6.7748844e-05 0.0003043293 -4.1551646e-05 -382.25662 0 1341900 -382.25662 -382.25662 1.720506e-09 7.2617085e-09 -5.6423873e-09 3.5421969e-09 -382.25662 0 1341911 -382.25662 -382.25662 -2.1462557e-09 -7.6739139e-09 1.2590144e-09 -2.3867571e-11 -382.25662 0 Loop time of 0.81077 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.898275111 -382.256623938 -382.256623938 Force two-norm initial, final = 11.5019 1.73063e-11 Force max component initial, final = 11.1467 9.60098e-12 Final line search alpha, max atom move = 1 9.60098e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72296 | 0.72296 | 0.72296 | 0.0 | 89.17 Neigh | 0.0093374 | 0.0093374 | 0.0093374 | 0.0 | 1.15 Comm | 0.016309 | 0.016309 | 0.016309 | 0.0 | 2.01 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.13 Other | | 0.06092 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 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: 15044 ave 15044 max 15044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15044 Ave neighs/atom = 129.69 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341911 -381.70667 -381.70667 2874.9445 1178.6049 804.78344 6641.4452 -381.70667 0 1342000 -381.89264 -381.89264 14.675225 8.4345174 40.322691 -4.7315347 -381.89264 0 1342100 -381.90349 -381.90349 197.3442 130.27406 210.36539 251.39316 -381.90349 0 1342200 -381.90562 -381.90562 -1.3736901 -5.576963 -3.7606529 5.2165457 -381.90562 0 1342300 -381.90562 -381.90562 1.2729755 2.0949288 1.5633541 0.16064352 -381.90562 0 1342400 -381.90562 -381.90562 0.13194813 0.17980337 0.1582997 0.057741328 -381.90562 0 1342500 -381.90563 -381.90563 0.18881114 0.19464337 0.048271776 0.32351828 -381.90563 0 1342600 -381.90563 -381.90563 0.13450698 0.074060891 0.2172174 0.11224265 -381.90563 0 1342700 -381.90563 -381.90563 -0.051856757 -0.096003337 -0.076575705 0.01700877 -381.90563 0 1342800 -381.90563 -381.90563 -5.642502e-05 -5.2484333e-05 -6.8920209e-05 -4.7870517e-05 -381.90563 0 1342899 -381.90563 -381.90563 1.1458556e-06 9.0750812e-07 2.6636809e-06 -1.3362219e-07 -381.90563 0 Loop time of 0.918983 on 1 procs for 988 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.706672202 -381.905625194 -381.905625194 Force two-norm initial, final = 8.55202 3.57513e-09 Force max component initial, final = 8.27941 3.3477e-09 Final line search alpha, max atom move = 1 3.3477e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81992 | 0.81992 | 0.81992 | 0.0 | 89.22 Neigh | 0.0096109 | 0.0096109 | 0.0096109 | 0.0 | 1.05 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 2.06 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.12 Other | | 0.06922 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 15040 ave 15040 max 15040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15040 Ave neighs/atom = 129.655 Neighbor list builds = 25 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342899 -381.65025 -381.65025 2089.4483 1136.5192 668.23701 4463.5887 -381.65025 0 1342900 -381.65761 -381.65761 -881.26308 -1592.22 -1410.5299 358.96074 -381.65761 0 1343000 -381.75394 -381.75394 16.469921 98.345577 -78.875872 29.940059 -381.75394 0 1343100 -381.75535 -381.75535 4.155315 0.50261377 0.76478455 11.198547 -381.75535 0 1343200 -381.75536 -381.75536 0.016272086 0.033826832 0.0032554123 0.011734014 -381.75536 0 1343300 -381.75536 -381.75536 0.00249397 0.0026402141 0.002220328 0.0026213681 -381.75536 0 1343400 -381.75536 -381.75536 -1.1795867e-08 1.8246966e-07 2.413241e-08 -2.4198967e-07 -381.75536 0 1343414 -381.75536 -381.75536 -1.6498847e-07 -1.9071959e-07 -1.1645787e-07 -1.8778794e-07 -381.75536 0 Loop time of 0.465221 on 1 procs for 515 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.650245848 -381.755355007 -381.755355007 Force two-norm initial, final = 5.91697 3.73954e-10 Force max component initial, final = 5.60987 2.40905e-10 Final line search alpha, max atom move = 1 2.40905e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41948 | 0.41948 | 0.41948 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093043 | 0.0093043 | 0.0093043 | 0.0 | 2.00 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.13 Other | | 0.03573 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343414 -381.5851 -381.5851 1901.568 1992.7763 517.20546 3194.722 -381.5851 0 1343500 -381.64195 -381.64195 -82.316447 -112.94152 -125.33571 -8.6721152 -381.64195 0 1343600 -381.64375 -381.64375 -4.2857126 -3.5458573 -3.3905721 -5.9207085 -381.64375 0 1343700 -381.64379 -381.64379 4.7998744 3.3595397 3.1895684 7.8505152 -381.64379 0 1343800 -381.64379 -381.64379 -0.072579562 -0.087694426 -0.086026417 -0.044017845 -381.64379 0 1343900 -381.64379 -381.64379 -0.00052306923 -0.00046221794 -0.0010112783 -9.5711457e-05 -381.64379 0 1344000 -381.64379 -381.64379 -7.1580251e-06 3.4370448e-06 -2.2826012e-05 -2.0851077e-06 -381.64379 0 1344024 -381.64379 -381.64379 -2.7889313e-05 7.7203857e-06 -1.3300491e-05 -7.8087833e-05 -381.64379 0 Loop time of 0.555268 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.585096473 -381.643785803 -381.643785803 Force two-norm initial, final = 4.85677 1.07008e-07 Force max component initial, final = 4.03818 9.88471e-08 Final line search alpha, max atom move = 1 9.88471e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50085 | 0.50085 | 0.50085 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 2.06 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.12 Other | | 0.04223 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2241 ave 2241 max 2241 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344024 -381.34267 -381.34267 2326.8429 2932.8067 1204.4885 2843.2335 -381.34267 0 1344100 -381.41859 -381.41859 47.311416 255.46277 -10.927527 -102.601 -381.41859 0 1344200 -381.42322 -381.42322 -8.1169211 -10.029553 2.8696685 -17.190878 -381.42322 0 1344300 -381.42336 -381.42336 1.0162893 1.6534844 1.7521915 -0.35680793 -381.42336 0 1344400 -381.42336 -381.42336 -0.00035537698 0.00014745321 -0.00048210722 -0.00073147692 -381.42336 0 1344405 -381.42336 -381.42336 -0.0017728468 -0.0017531835 -0.0018989768 -0.0016663802 -381.42336 0 Loop time of 0.352401 on 1 procs for 381 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.342667212 -381.423360468 -381.423360468 Force two-norm initial, final = 5.44699 4.00262e-06 Force max component initial, final = 3.72336 2.42228e-06 Final line search alpha, max atom move = 1 2.42228e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31853 | 0.31853 | 0.31853 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068152 | 0.0068152 | 0.0068152 | 0.0 | 1.93 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.11 Other | | 0.02658 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344405 -380.9133 -380.9133 1913.9956 2768.5765 946.37523 2027.0349 -380.9133 0 1344500 -381.01511 -381.01511 -27.558113 9.428761 -135.47382 43.370724 -381.01511 0 1344600 -381.01593 -381.01593 -5.8459346 -23.595539 3.1109172 2.946818 -381.01593 0 1344700 -381.01597 -381.01597 0.053788154 0.19790165 -0.0091884259 -0.027348765 -381.01597 0 1344800 -381.01597 -381.01597 0.0030037551 0.0032972319 0.0027493134 0.0029647199 -381.01597 0 1344900 -381.01597 -381.01597 -9.6222897e-08 2.4261543e-08 -1.8248491e-07 -1.3044532e-07 -381.01597 0 1344985 -381.01597 -381.01597 -2.2805535e-08 -1.2468536e-08 -3.4365542e-08 -2.1582526e-08 -381.01597 0 Loop time of 0.544084 on 1 procs for 580 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.913299906 -381.015974142 -381.015974142 Force two-norm initial, final = 4.65073 6.18615e-11 Force max component initial, final = 3.53289 4.40077e-11 Final line search alpha, max atom move = 1 4.40077e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49175 | 0.49175 | 0.49175 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 1.97 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.12 Other | | 0.04085 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344985 -380.27687 -380.27687 2238.8122 3072.4251 1299.3505 2344.6611 -380.27687 0 1345000 -380.44709 -380.44709 361.27229 369.28827 668.15228 46.376307 -380.44709 0 1345100 -380.47491 -380.47491 -25.328464 -66.434853 -62.458113 52.907575 -380.47491 0 1345200 -380.47674 -380.47674 1.8028716 6.7966357 3.60758 -4.995601 -380.47674 0 1345300 -380.47675 -380.47675 -0.025639589 -0.084811792 -0.11760295 0.12549598 -380.47675 0 1345400 -380.47675 -380.47675 -1.2217182e-06 -2.2625334e-05 -0.00022157544 0.00024053562 -380.47675 0 1345500 -380.47675 -380.47675 3.387498e-08 2.7191994e-08 2.6541038e-08 4.7891908e-08 -380.47675 0 1345523 -380.47675 -380.47675 2.0004517e-09 4.5643069e-09 -2.8291513e-09 4.2661994e-09 -380.47675 0 Loop time of 0.484717 on 1 procs for 538 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.276872045 -380.476754739 -380.476754739 Force two-norm initial, final = 5.48192 9.5125e-12 Force max component initial, final = 3.93532 5.86265e-12 Final line search alpha, max atom move = 1 5.86265e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43626 | 0.43626 | 0.43626 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010331 | 0.010331 | 0.010331 | 0.0 | 2.13 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.12 Other | | 0.03744 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345523 -379.75276 -379.75276 1809.354 1949.9709 1094.8169 2383.2742 -379.75276 0 1345600 -379.94227 -379.94227 352.21825 198.93103 523.89221 333.83151 -379.94227 0 1345700 -379.94759 -379.94759 52.396687 57.751928 86.19963 13.238503 -379.94759 0 1345800 -379.94833 -379.94833 -3.9406083 -1.408573 -8.4086908 -2.004561 -379.94833 0 1345900 -379.94833 -379.94833 -0.088697351 0.014264726 -0.15974107 -0.1206157 -379.94833 0 1346000 -379.94833 -379.94833 0.18740708 0.10054935 0.24311118 0.2185607 -379.94833 0 1346088 -379.94833 -379.94833 0.0065006845 0.0071715257 0.008383214 0.003947314 -379.94833 0 Loop time of 0.521158 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.752761158 -379.948331971 -379.948331971 Force two-norm initial, final = 4.62506 1.57621e-05 Force max component initial, final = 3.06573 1.08092e-05 Final line search alpha, max atom move = 1 1.08092e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46979 | 0.46979 | 0.46979 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010595 | 0.010595 | 0.010595 | 0.0 | 2.03 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.12 Other | | 0.04005 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346088 -379.34931 -379.34931 1932.851 1985.3884 1104.4875 2708.6772 -379.34931 0 1346100 -379.52946 -379.52946 -75.030357 -394.28254 367.39811 -198.20664 -379.52946 0 1346200 -379.56294 -379.56294 -8.803354 50.871358 -88.339572 11.058152 -379.56294 0 1346300 -379.56357 -379.56357 -0.1379446 -0.18888809 -0.30685285 0.081907127 -379.56357 0 1346400 -379.56357 -379.56357 -0.028283339 -0.13254071 -0.049884927 0.097575619 -379.56357 0 1346500 -379.56357 -379.56357 -0.00013293994 -7.831178e-05 0.0011513324 -0.0014718404 -379.56357 0 1346600 -379.56357 -379.56357 3.4715544e-09 -2.0255854e-08 -4.8837841e-08 7.9508357e-08 -379.56357 0 1346676 -379.56357 -379.56357 1.9040297e-09 1.0394754e-09 9.0464428e-10 3.7679695e-09 -379.56357 0 Loop time of 0.529637 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.349307278 -379.563572976 -379.563572976 Force two-norm initial, final = 5.04403 7.01985e-12 Force max component initial, final = 3.49284 4.86278e-12 Final line search alpha, max atom move = 1 4.86278e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47601 | 0.47601 | 0.47601 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011553 | 0.011553 | 0.011553 | 0.0 | 2.18 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.12 Other | | 0.04134 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346676 -379.19562 -379.19562 697.79347 114.72734 676.66603 1301.987 -379.19562 0 1346700 -379.36284 -379.36284 -462.46348 -759.56927 -207.55291 -420.26826 -379.36284 0 1346800 -379.39181 -379.39181 15.668776 14.257785 14.144455 18.604087 -379.39181 0 1346900 -379.39281 -379.39281 2.7649061 4.3257813 -1.7400459 5.7089828 -379.39281 0 1347000 -379.39285 -379.39285 -3.2884341 -2.4824571 -5.1443468 -2.2384984 -379.39285 0 1347100 -379.39285 -379.39285 0.050086695 0.090618877 0.028800604 0.030840603 -379.39285 0 1347177 -379.39285 -379.39285 -0.00012696716 0.0017767489 -0.00017468164 -0.0019829688 -379.39285 0 Loop time of 0.474917 on 1 procs for 501 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.195615532 -379.392848165 -379.392848165 Force two-norm initial, final = 2.74473 5.52822e-06 Force max component initial, final = 1.68263 2.56217e-06 Final line search alpha, max atom move = 1 2.56217e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42735 | 0.42735 | 0.42735 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 2.35 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.12 Other | | 0.03574 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347177 -379.29449 -379.29449 -273.73547 -688.05045 79.558427 -212.71439 -379.29449 0 1347200 -379.45631 -379.45631 -289.43521 -711.90787 -11.357334 -145.04043 -379.45631 0 1347300 -379.47934 -379.47934 25.117534 41.570451 -100.6061 134.38825 -379.47934 0 1347400 -379.47987 -379.47987 -1.7846043 -16.919507 4.6663191 6.8993753 -379.47987 0 1347500 -379.47988 -379.47988 -0.44876423 -0.93738728 -0.85726269 0.44835728 -379.47988 0 1347600 -379.47988 -379.47988 -0.0079207963 -0.0010032547 -0.019017809 -0.003741325 -379.47988 0 1347700 -379.47988 -379.47988 -8.7153098e-05 -6.3092724e-05 -5.9634551e-05 -0.00013873202 -379.47988 0 1347800 -379.47988 -379.47988 -2.3598729e-07 -3.7098659e-07 -8.5218142e-08 -2.5175715e-07 -379.47988 0 1347900 -379.47988 -379.47988 -1.7251734e-10 -5.4645434e-10 4.7298042e-09 -4.7009019e-09 -379.47988 0 1347919 -379.47988 -379.47988 -4.0423766e-09 -4.0394408e-10 -5.2947987e-10 -1.1193706e-08 -379.47988 0 Loop time of 0.709665 on 1 procs for 742 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.294485986 -379.479875263 -379.479875263 Force two-norm initial, final = 2.07505 1.46779e-11 Force max component initial, final = 0.888834 1.44532e-11 Final line search alpha, max atom move = 1 1.44532e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63706 | 0.63706 | 0.63706 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014377 | 0.014377 | 0.014377 | 0.0 | 2.03 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.12 Other | | 0.05719 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347919 -379.54952 -379.54952 -650.21766 -1217.2478 7.1951252 -740.60025 -379.54952 0 1348000 -379.70484 -379.70484 6.9536452 1.3728099 9.9331606 9.5549652 -379.70484 0 1348100 -379.70615 -379.70615 -26.136007 -21.291064 -7.7738058 -49.343152 -379.70615 0 1348200 -379.70622 -379.70622 -0.041490873 -0.040623368 -0.16096314 0.07711389 -379.70622 0 1348300 -379.70622 -379.70622 -0.0791969 -0.11983533 0.010644815 -0.12840019 -379.70622 0 1348400 -379.70622 -379.70622 -0.00070911037 -0.0013182649 -0.00076735333 -4.1712854e-05 -379.70622 0 1348500 -379.70622 -379.70622 -1.3177857e-06 -2.2579435e-07 -2.7300187e-06 -9.975441e-07 -379.70622 0 1348600 -379.70622 -379.70622 1.2901992e-08 2.025914e-09 3.0991645e-08 5.6884168e-09 -379.70622 0 1348644 -379.70622 -379.70622 8.9088397e-10 -3.5367541e-09 2.551519e-09 3.657887e-09 -379.70622 0 Loop time of 0.707366 on 1 procs for 725 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.549522109 -379.706218911 -379.706218911 Force two-norm initial, final = 2.47033 7.90964e-12 Force max component initial, final = 1.5699 4.71453e-12 Final line search alpha, max atom move = 1 4.71453e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63505 | 0.63505 | 0.63505 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014568 | 0.014568 | 0.014568 | 0.0 | 2.06 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.13 Other | | 0.05668 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348644 -379.94392 -379.94392 -1565.4922 -2339.9405 -325.52286 -2031.0132 -379.94392 0 1348700 -380.12503 -380.12503 -45.95012 -53.789321 -112.96736 28.90632 -380.12503 0 1348800 -380.12704 -380.12704 20.206426 37.514137 49.130699 -26.025557 -380.12704 0 1348900 -380.12719 -380.12719 -0.77223469 -1.3907262 -1.9915753 1.0655974 -380.12719 0 1349000 -380.12719 -380.12719 0.0081730014 0.046108237 0.10786677 -0.129456 -380.12719 0 1349100 -380.1272 -380.1272 -4.1666379e-06 -4.42989e-06 -1.0881298e-05 2.8112737e-06 -380.1272 0 1349191 -380.1272 -380.1272 -1.5193455e-08 -1.6929956e-08 -2.0478815e-08 -8.1715937e-09 -380.1272 0 Loop time of 0.51957 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.943921594 -380.127195001 -380.127195001 Force two-norm initial, final = 4.28659 4.79316e-11 Force max component initial, final = 3.01106 2.62312e-11 Final line search alpha, max atom move = 1 2.62312e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4608 | 0.4608 | 0.4608 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 3.67 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.12 Other | | 0.03894 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349191 -380.48767 -380.48767 -1838.2035 -2434.6658 -643.46659 -2436.4783 -380.48767 0 1349200 -380.64353 -380.64353 570.21661 37.357601 2403.9609 -730.66871 -380.64353 0 1349300 -380.70191 -380.70191 -25.806234 -32.450255 -28.211066 -16.75738 -380.70191 0 1349400 -380.70376 -380.70376 2.7936034 5.1317725 0.55804273 2.690995 -380.70376 0 1349500 -380.70376 -380.70376 0.88970574 1.449204 0.883998 0.33591517 -380.70376 0 1349600 -380.70377 -380.70377 -1.2638402 -0.77598133 -0.90238345 -2.1131559 -380.70377 0 1349700 -380.70377 -380.70377 -0.016148382 -0.021267914 -0.013934251 -0.013242982 -380.70377 0 1349760 -380.70377 -380.70377 -0.00054912942 -0.0039421705 0.0012374551 0.0010573271 -380.70377 0 Loop time of 0.514415 on 1 procs for 569 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.487674043 -380.70376605 -380.70376605 Force two-norm initial, final = 4.67517 6.27437e-06 Force max component initial, final = 3.12101 5.02272e-06 Final line search alpha, max atom move = 1 5.02272e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46366 | 0.46366 | 0.46366 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010441 | 0.010441 | 0.010441 | 0.0 | 2.03 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.13 Other | | 0.03954 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349760 -381.13961 -381.13961 -2056.027 -2333.4544 -1010.5371 -2824.0894 -381.13961 0 1349800 -381.33368 -381.33368 -215.86501 -46.440401 293.89124 -895.04586 -381.33368 0 1349900 -381.39735 -381.39735 -138.39559 -181.64933 -108.00127 -125.53617 -381.39735 0 1350000 -381.39988 -381.39988 -1.4430955 -8.5019664 -1.2863639 5.4590439 -381.39988 0 1350100 -381.39991 -381.39991 -0.30179712 -0.67355293 -0.44885885 0.21702042 -381.39991 0 1350200 -381.39991 -381.39991 -0.0019726142 -0.0028369499 -0.00074953336 -0.0023313592 -381.39991 0 1350300 -381.39991 -381.39991 3.4055438e-08 -1.0759795e-07 -2.4776611e-07 4.5753038e-07 -381.39991 0 1350368 -381.39991 -381.39991 1.1195739e-09 2.284104e-10 -2.0947416e-09 5.2250528e-09 -381.39991 0 Loop time of 0.597901 on 1 procs for 608 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.1396135 -381.399905953 -381.399905953 Force two-norm initial, final = 4.95341 1.21539e-11 Force max component initial, final = 3.5965 6.65345e-12 Final line search alpha, max atom move = 1 6.65345e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51249 | 0.51249 | 0.51249 | 0.0 | 85.71 Neigh | 0.025882 | 0.025882 | 0.025882 | 0.0 | 4.33 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 2.10 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.11 Other | | 0.04617 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350368 -381.24758 -381.24758 1117.7797 -505.93033 1226.5754 2632.6941 -381.24758 0 1350400 -381.29035 -381.29035 -359.28102 -518.08118 -435.57422 -124.18764 -381.29035 0 1350500 -381.29177 -381.29177 -10.529511 7.4864062 -20.602083 -18.472858 -381.29177 0 1350600 -381.29178 -381.29178 -0.59961651 -0.42724461 2.9914767 -4.3630817 -381.29178 0 1350700 -381.29178 -381.29178 -0.014829131 -0.045518392 -0.043000862 0.04403186 -381.29178 0 1350800 -381.29178 -381.29178 0.00014022001 0.00016128526 5.9913633e-05 0.00019946114 -381.29178 0 1350900 -381.29178 -381.29178 1.6530547e-08 -8.3063625e-08 6.3487997e-06 -6.2161444e-06 -381.29178 0 Loop time of 0.481034 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.247584481 -381.291782415 -381.291782415 Force two-norm initial, final = 3.83352 1.14938e-08 Force max component initial, final = 3.32584 8.02733e-09 Final line search alpha, max atom move = 1 8.02733e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43482 | 0.43482 | 0.43482 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094829 | 0.0094829 | 0.0094829 | 0.0 | 1.97 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.03606 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350900 -381.72672 -381.72672 -1883.0469 -2259.926 -1038.1142 -2351.1007 -381.72672 0 1351000 -384.37157 -384.37157 841.33172 236.2963 515.93405 1771.7648 -384.37157 0 1351100 -384.62631 -384.62631 -106.19122 -211.99625 114.80063 -221.37805 -384.62631 0 1351200 -384.64036 -384.64036 103.10816 90.886978 156.89112 61.546386 -384.64036 0 1351300 -384.64098 -384.64098 -0.16996469 -0.090684351 -0.19425915 -0.22495057 -384.64098 0 1351400 -384.64098 -384.64098 -0.0086858641 -0.012046198 -0.0039072398 -0.010104155 -384.64098 0 1351500 -384.64098 -384.64098 -0.0060200463 -0.0046407011 -0.0050461183 -0.0083733195 -384.64098 0 1351600 -384.64098 -384.64098 -0.00021200062 -2.862457e-05 -0.00033251461 -0.00027486266 -384.64098 0 1351700 -384.64098 -384.64098 1.2357075e-08 -1.1113053e-08 3.1558713e-08 1.6625564e-08 -384.64098 0 1351705 -384.64098 -384.64098 -2.3399836e-08 -3.3308278e-08 -7.6477997e-09 -2.9243429e-08 -384.64098 0 Loop time of 0.77211 on 1 procs for 805 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.726718166 -384.640983646 -384.640983646 Force two-norm initial, final = 4.41993 7.03566e-11 Force max component initial, final = 2.97491 4.10818e-11 Final line search alpha, max atom move = 1 4.10818e-11 Iterations, force evaluations = 805 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66719 | 0.66719 | 0.66719 | 0.0 | 86.41 Neigh | 0.031134 | 0.031134 | 0.031134 | 0.0 | 4.03 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 2.07 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.11 Other | | 0.05677 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 15196 ave 15196 max 15196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15196 Ave neighs/atom = 131 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351705 -384.97261 -384.97261 -2149.9294 -3002.2232 -1243.6264 -2203.9385 -384.97261 0 1351800 -385.10305 -385.10305 93.818556 24.95708 149.4791 107.01949 -385.10305 0 1351900 -385.1036 -385.1036 -7.0257266 -15.075774 -9.7310546 3.7296486 -385.1036 0 1352000 -385.10361 -385.10361 -0.091088097 0.072220911 -0.19192028 -0.15356492 -385.10361 0 1352100 -385.10361 -385.10361 -7.2769917e-06 -4.5813835e-06 5.9045419e-06 -2.3154134e-05 -385.10361 0 1352200 -385.10361 -385.10361 2.2164937e-08 1.0548736e-08 6.1023259e-08 -5.0771825e-09 -385.10361 0 1352208 -385.10361 -385.10361 -9.9071605e-09 -3.3299441e-08 8.224664e-10 2.7554931e-09 -385.10361 0 Loop time of 0.465156 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.972606524 -385.103610573 -385.103610573 Force two-norm initial, final = 4.93898 4.28376e-11 Force max component initial, final = 3.70207 4.09954e-11 Final line search alpha, max atom move = 1 4.09954e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42123 | 0.42123 | 0.42123 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091188 | 0.0091188 | 0.0091188 | 0.0 | 1.96 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.12 Other | | 0.03416 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352208 -385.28565 -385.28565 -1656.6932 -2397.783 -751.59933 -1820.6972 -385.28565 0 1352300 -385.34812 -385.34812 -0.25129178 10.270409 -3.3144413 -7.7098429 -385.34812 0 1352400 -385.34815 -385.34815 0.23497443 0.30701301 -0.38827222 0.7861825 -385.34815 0 1352500 -385.34815 -385.34815 0.45455988 0.027683808 0.25946163 1.0765342 -385.34815 0 1352600 -385.34815 -385.34815 0.010061844 -0.021854389 -0.058201141 0.11024106 -385.34815 0 1352700 -385.34815 -385.34815 0.0029531741 -0.0025092342 0.0073121631 0.0040565933 -385.34815 0 1352800 -385.34815 -385.34815 4.3987884e-06 -2.6363546e-05 -2.3853442e-06 4.1945256e-05 -385.34815 0 1352891 -385.34815 -385.34815 -3.0714542e-06 -4.9435048e-06 -9.8892684e-07 -3.2819309e-06 -385.34815 0 Loop time of 0.655532 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.285647333 -385.348145632 -385.348145632 Force two-norm initial, final = 3.8841 7.41532e-09 Force max component initial, final = 2.94679 6.06683e-09 Final line search alpha, max atom move = 1 6.06683e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57784 | 0.57784 | 0.57784 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024859 | 0.024859 | 0.024859 | 0.0 | 3.79 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.13 Other | | 0.05189 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15184 ave 15184 max 15184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15184 Ave neighs/atom = 130.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352891 -385.45874 -385.45874 -1162.2059 -1383.6375 -451.3639 -1651.6164 -385.45874 0 1352900 -385.50445 -385.50445 -389.75408 196.78426 -1373.9943 7.9477675 -385.50445 0 1353000 -385.51628 -385.51628 -24.087307 -19.04482 -27.370666 -25.846436 -385.51628 0 1353100 -385.5163 -385.5163 0.4250984 0.35961383 1.6800911 -0.76440972 -385.5163 0 1353200 -385.5163 -385.5163 -0.39279984 -0.42694016 -0.01173145 -0.73972792 -385.5163 0 1353300 -385.5163 -385.5163 0.067269888 0.10021925 0.027939267 0.073651146 -385.5163 0 1353400 -385.5163 -385.5163 1.1292845e-05 -8.7253709e-06 7.1178552e-05 -2.8574646e-05 -385.5163 0 1353500 -385.5163 -385.5163 2.0594746e-07 -1.248385e-06 5.2501301e-07 1.3412144e-06 -385.5163 0 1353521 -385.5163 -385.5163 -1.954323e-09 3.6513278e-08 2.4455646e-08 -6.6831893e-08 -385.5163 0 Loop time of 0.602524 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.458737167 -385.516302782 -385.516302782 Force two-norm initial, final = 2.79534 1.62627e-10 Force max component initial, final = 2.02368 8.18656e-11 Final line search alpha, max atom move = 1 8.18656e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53651 | 0.53651 | 0.53651 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 2.09 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.12 Other | | 0.05257 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353521 -385.64667 -385.64667 -1129.8786 -1142.4905 -555.06493 -1692.0804 -385.64667 0 1353600 -385.74115 -385.74115 31.077584 -12.039721 150.06157 -44.789098 -385.74115 0 1353700 -385.74136 -385.74136 -0.51255592 -0.55666385 -1.2603547 0.27935073 -385.74136 0 1353800 -385.74136 -385.74136 -0.015096067 0.034207635 -0.10787267 0.028376838 -385.74136 0 1353877 -385.74136 -385.74136 -1.1416174e-05 -7.6296815e-06 -1.8472274e-05 -8.1465667e-06 -385.74136 0 Loop time of 0.332112 on 1 procs for 356 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.646672532 -385.741361715 -385.741361715 Force two-norm initial, final = 2.71559 2.15212e-06 Force max component initial, final = 2.06768 5.94781e-07 Final line search alpha, max atom move = 1 5.94781e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29884 | 0.29884 | 0.29884 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062356 | 0.0062356 | 0.0062356 | 0.0 | 1.88 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.12 Other | | 0.02659 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353877 -385.97627 -385.97627 -995.8699 -267.46195 -230.7091 -2489.4386 -385.97627 0 1353900 -386.13103 -386.13103 -576.74496 -1044.7791 -199.84584 -485.60999 -386.13103 0 1354000 -386.16053 -386.16053 3.7155303 -0.60212421 5.8659392 5.8827759 -386.16053 0 1354100 -386.16059 -386.16059 1.3794604 0.64349721 1.8614492 1.6334347 -386.16059 0 1354200 -386.16059 -386.16059 0.019003731 -0.15949666 0.21823346 -0.0017256159 -386.16059 0 1354300 -386.16059 -386.16059 -6.8239493e-05 3.634583e-06 -0.00026582509 5.7472031e-05 -386.16059 0 1354339 -386.16059 -386.16059 -7.1840202e-06 -1.4826853e-05 -1.6125815e-05 9.4006079e-06 -386.16059 0 Loop time of 0.456039 on 1 procs for 462 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.976268458 -386.160589801 -386.160589801 Force two-norm initial, final = 3.20694 2.90145e-08 Force max component initial, final = 3.03019 1.94928e-08 Final line search alpha, max atom move = 1 1.94928e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4094 | 0.4094 | 0.4094 | 0.0 | 89.77 Neigh | 0.005929 | 0.005929 | 0.005929 | 0.0 | 1.30 Comm | 0.0084791 | 0.0084791 | 0.0084791 | 0.0 | 1.86 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.11 Other | | 0.03164 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354339 -386.48808 -386.48808 -1008.2291 428.85358 -419.25971 -3034.281 -386.48808 0 1354400 -386.79221 -386.79221 -352.74048 291.74802 -316.39885 -1033.5706 -386.79221 0 1354500 -386.86767 -386.86767 44.825558 138.21026 -22.360946 18.627364 -386.86767 0 1354600 -386.86844 -386.86844 0.064011907 0.25169592 -1.2231304 1.1634702 -386.86844 0 1354700 -386.86844 -386.86844 0.16245055 0.19257067 0.10925016 0.18553082 -386.86844 0 1354800 -386.86844 -386.86844 8.8412945e-06 8.1276844e-06 8.41277e-06 9.9834292e-06 -386.86844 0 1354900 -386.86844 -386.86844 -1.2836298e-09 4.6634604e-11 -1.2043062e-09 -2.6932179e-09 -386.86844 0 1354920 -386.86844 -386.86844 6.2225906e-09 7.5591634e-09 4.3312005e-09 6.777408e-09 -386.86844 0 Loop time of 0.567177 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.488080004 -386.868441953 -386.868441953 Force two-norm initial, final = 3.91543 1.33664e-11 Force max component initial, final = 3.6723 8.99571e-12 Final line search alpha, max atom move = 1 8.99571e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49141 | 0.49141 | 0.49141 | 0.0 | 86.64 Neigh | 0.017155 | 0.017155 | 0.017155 | 0.0 | 3.02 Comm | 0.011253 | 0.011253 | 0.011253 | 0.0 | 1.98 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.11 Other | | 0.0466 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354920 -387.2724 -387.2724 -377.14665 1278.4114 -177.23263 -2232.6188 -387.2724 0 1355000 -387.76824 -387.76824 -121.79523 213.37168 -247.5753 -331.18207 -387.76824 0 1355100 -387.78052 -387.78052 -19.753369 -45.98055 -45.061024 31.781468 -387.78052 0 1355200 -387.78061 -387.78061 3.7744701 4.042946 4.4396396 2.8408247 -387.78061 0 1355300 -387.78061 -387.78061 8.4948477e-09 2.5874079e-08 -4.8839468e-09 4.494411e-09 -387.78061 0 1355400 -387.78061 -387.78061 -3.6542331e-09 2.5857397e-08 -1.9489141e-08 -1.7330955e-08 -387.78061 0 1355407 -387.78061 -387.78061 -3.7665488e-10 -3.8517328e-09 3.5666122e-10 2.365107e-09 -387.78061 0 Loop time of 0.493973 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.272396375 -387.780608033 -387.780608033 Force two-norm initial, final = 3.47227 6.14269e-12 Force max component initial, final = 2.67353 4.57243e-12 Final line search alpha, max atom move = 1 4.57243e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43617 | 0.43617 | 0.43617 | 0.0 | 88.30 Neigh | 0.014209 | 0.014209 | 0.014209 | 0.0 | 2.88 Comm | 0.0095556 | 0.0095556 | 0.0095556 | 0.0 | 1.93 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.11 Other | | 0.03341 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15740 ave 15740 max 15740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15740 Ave neighs/atom = 135.69 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355407 -387.17025 -387.17025 902.14018 1217.1614 582.89713 906.362 -387.17025 0 1355500 -387.397 -387.397 25.129132 7.839024 43.213192 24.335179 -387.397 0 1355600 -387.39702 -387.39702 -0.0059856385 0.0060839623 0.032089171 -0.056130049 -387.39702 0 1355681 -387.39702 -387.39702 -1.1865977e-05 -4.2770945e-05 3.2537983e-05 -2.5364968e-05 -387.39702 0 Loop time of 0.265042 on 1 procs for 274 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.170247962 -387.397016015 -387.397016015 Force two-norm initial, final = 2.43976 7.19103e-08 Force max component initial, final = 1.45102 5.10591e-08 Final line search alpha, max atom move = 1 5.10591e-08 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23796 | 0.23796 | 0.23796 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079236 | 0.0079236 | 0.0079236 | 0.0 | 2.99 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.11 Other | | 0.01884 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15756 ave 15756 max 15756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15756 Ave neighs/atom = 135.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355681 -385.18699 -385.18699 5300.8691 6535.0622 2734.3014 6633.2437 -385.18699 0 1355700 -385.73072 -385.73072 -542.68842 -837.02235 -739.68238 -51.360547 -385.73072 0 1355800 -385.77182 -385.77182 -3.3693793 -3.7658709 -8.7179648 2.3756977 -385.77182 0 1355900 -385.77189 -385.77189 0.61445853 0.36169155 0.98414241 0.49754163 -385.77189 0 1356000 -385.77189 -385.77189 0.13040813 -0.062679865 0.21451223 0.23939201 -385.77189 0 1356100 -385.77189 -385.77189 -0.0090551301 -0.020616962 -0.003591248 -0.0029571798 -385.77189 0 1356200 -385.77189 -385.77189 -0.011399726 0.0074221973 -0.023017143 -0.018604234 -385.77189 0 1356300 -385.77189 -385.77189 -0.011387595 0.0039714018 -0.018572142 -0.019562044 -385.77189 0 1356332 -385.77189 -385.77189 -0.0029830271 -0.0042608471 -0.0029997684 -0.001688466 -385.77189 0 Loop time of 0.637089 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.186992771 -385.771886475 -385.771886475 Force two-norm initial, final = 11.8215 7.29264e-06 Force max component initial, final = 7.91315 5.12099e-06 Final line search alpha, max atom move = 1 5.12099e-06 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58022 | 0.58022 | 0.58022 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011654 | 0.011654 | 0.011654 | 0.0 | 1.83 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.11 Other | | 0.04434 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356332 -383.01108 -383.01108 6841.6784 6312.7853 3261.9894 10950.26 -383.01108 0 1356400 -384.06833 -384.06833 -552.09054 -710.53518 -450.74607 -494.99038 -384.06833 0 1356500 -384.0746 -384.0746 3.9478076 -51.56548 -22.45836 85.867262 -384.0746 0 1356600 -384.07483 -384.07483 -6.5890163 -1.5617571 1.4688274 -19.674119 -384.07483 0 1356700 -384.07485 -384.07485 -0.0710438 0.2008886 -0.2544734 -0.1595466 -384.07485 0 1356800 -384.07485 -384.07485 0.014185067 0.011257191 0.018868589 0.01242942 -384.07485 0 1356818 -384.07485 -384.07485 0.031242347 0.0094402729 0.045252517 0.039034253 -384.07485 0 Loop time of 0.46335 on 1 procs for 486 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.011084061 -384.074854398 -384.074854398 Force two-norm initial, final = 15.9671 7.37155e-05 Force max component initial, final = 13.1438 5.50968e-05 Final line search alpha, max atom move = 1 5.50968e-05 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41996 | 0.41996 | 0.41996 | 0.0 | 90.64 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.06 Comm | 0.0088575 | 0.0088575 | 0.0088575 | 0.0 | 1.91 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.11 Other | | 0.03362 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356818 -382.29165 -382.29165 4879.9647 2532.7867 2108.1972 9998.9101 -382.29165 0 1356900 -382.95996 -382.95996 313.8396 429.43822 369.62407 142.45652 -382.95996 0 1357000 -383.15366 -383.15366 -83.585216 -116.30627 -154.44914 19.999763 -383.15366 0 1357100 -383.15495 -383.15495 3.7065467 3.6623756 8.6822828 -1.2250183 -383.15495 0 1357200 -383.15495 -383.15495 0.26632218 0.24824473 0.37672975 0.17399205 -383.15495 0 1357300 -383.15495 -383.15495 -0.00034340293 -0.0020472073 0.0073573781 -0.0063403796 -383.15495 0 1357302 -383.15495 -383.15495 0.0057699615 0.002153944 0.007139937 0.0080160034 -383.15495 0 Loop time of 0.456567 on 1 procs for 484 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.291650516 -383.154953406 -383.154953406 Force two-norm initial, final = 13.0593 1.36172e-05 Force max component initial, final = 12.1484 9.69712e-06 Final line search alpha, max atom move = 1 9.69712e-06 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40298 | 0.40298 | 0.40298 | 0.0 | 88.26 Neigh | 0.011277 | 0.011277 | 0.011277 | 0.0 | 2.47 Comm | 0.0092614 | 0.0092614 | 0.0092614 | 0.0 | 2.03 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.11 Other | | 0.03245 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15148 Ave neighs/atom = 130.586 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357302 -382.30744 -382.30744 4010.1175 2730.6145 1391.9337 7907.8044 -382.30744 0 1357400 -382.60226 -382.60226 -60.67209 -42.469231 -3.3988818 -136.14816 -382.60226 0 1357500 -382.60332 -382.60332 -10.595009 -30.440808 0.54985849 -1.8940784 -382.60332 0 1357600 -382.60335 -382.60335 -0.033784346 -0.63239627 0.59252729 -0.061484061 -382.60335 0 1357700 -382.60335 -382.60335 -0.0060503192 -0.0090046327 -0.00601132 -0.0031350049 -382.60335 0 1357800 -382.60335 -382.60335 -5.1502821e-06 -7.4494736e-07 -7.5895472e-06 -7.1163519e-06 -382.60335 0 1357900 -382.60335 -382.60335 4.1314816e-09 1.3150814e-08 -3.2084116e-09 2.4520419e-09 -382.60335 0 1357946 -382.60335 -382.60335 3.5223638e-08 4.3336494e-08 2.5236847e-08 3.7097573e-08 -382.60335 0 Loop time of 0.624791 on 1 procs for 644 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.307436176 -382.603345534 -382.603345534 Force two-norm initial, final = 10.6225 7.7484e-11 Force max component initial, final = 9.7611 5.39473e-11 Final line search alpha, max atom move = 1 5.39473e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54605 | 0.54605 | 0.54605 | 0.0 | 87.40 Neigh | 0.016692 | 0.016692 | 0.016692 | 0.0 | 2.67 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 2.00 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.11 Other | | 0.04871 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357946 -382.13543 -382.13543 3069.2641 1743.3349 1201.7592 6262.6982 -382.13543 0 1358000 -382.3108 -382.3108 -26.194333 394.10193 22.273821 -494.95875 -382.3108 0 1358100 -382.33776 -382.33776 -91.530779 -34.111794 -91.434285 -149.04626 -382.33776 0 1358200 -382.33837 -382.33837 -4.8511143 -2.1365949 -13.724663 1.3079154 -382.33837 0 1358300 -382.33837 -382.33837 -7.5672762e-06 -0.00010530088 0.00013215257 -4.9553521e-05 -382.33837 0 1358400 -382.33837 -382.33837 -4.0323641e-09 -1.2253318e-07 4.4593005e-08 6.5843084e-08 -382.33837 0 1358485 -382.33837 -382.33837 5.8431288e-09 1.5144262e-09 8.5875938e-09 7.4273665e-09 -382.33837 0 Loop time of 0.51795 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.135425522 -382.33837493 -382.33837493 Force two-norm initial, final = 8.32382 1.63979e-11 Force max component initial, final = 7.79221 1.07742e-11 Final line search alpha, max atom move = 1 1.07742e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45218 | 0.45218 | 0.45218 | 0.0 | 87.30 Neigh | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.05 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 2.16 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.11 Other | | 0.03808 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2183 ave 2183 max 2183 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: 14912 ave 14912 max 14912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14912 Ave neighs/atom = 128.552 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358485 -382.03997 -382.03997 2161.5652 1877.9292 574.6897 4032.0766 -382.03997 0 1358500 -382.09943 -382.09943 -481.71746 -208.35196 -643.97495 -592.82547 -382.09943 0 1358600 -382.1407 -382.1407 -72.13802 -101.87244 -108.72864 -5.8129821 -382.1407 0 1358700 -382.1413 -382.1413 -13.20068 -34.765231 1.6390173 -6.4758257 -382.1413 0 1358800 -382.14131 -382.14131 -0.90301236 -1.8568664 -0.8019683 -0.050202408 -382.14131 0 1358900 -382.14131 -382.14131 0.0025590523 0.0060380802 0.00058192089 0.0010571558 -382.14131 0 1359000 -382.14131 -382.14131 1.4873589e-05 2.0547828e-05 -2.0561933e-05 4.4634873e-05 -382.14131 0 1359100 -382.14131 -382.14131 1.7434344e-07 1.8575892e-07 2.1284899e-07 1.2442241e-07 -382.14131 0 1359172 -382.14131 -382.14131 -4.0682396e-09 -4.2003788e-09 -2.9180795e-10 -7.7125319e-09 -382.14131 0 Loop time of 0.629886 on 1 procs for 687 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.039971382 -382.141311721 -382.141311721 Force two-norm initial, final = 5.68519 1.36411e-11 Force max component initial, final = 5.05741 9.68328e-12 Final line search alpha, max atom move = 1 9.68328e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56855 | 0.56855 | 0.56855 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 1.99 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.12 Other | | 0.0479 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14948 ave 14948 max 14948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14948 Ave neighs/atom = 128.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359172 -381.76096 -381.76096 2266.749 2456.483 1062.2507 3281.5131 -381.76096 0 1359200 -381.82745 -381.82745 -768.37431 -1033.5686 -326.13977 -945.41458 -381.82745 0 1359300 -381.84967 -381.84967 54.978344 57.201063 53.366138 54.367832 -381.84967 0 1359400 -381.8509 -381.8509 0.16635494 6.6130104 -4.4413113 -1.6726343 -381.8509 0 1359500 -381.85091 -381.85091 0.22783307 0.4113024 0.0051815788 0.26701524 -381.85091 0 1359600 -381.85091 -381.85091 1.5675712e-05 1.4073017e-05 1.0042152e-05 2.2911968e-05 -381.85091 0 1359700 -381.85091 -381.85091 -6.1049924e-09 1.1813043e-08 -2.8975951e-08 -1.1520691e-09 -381.85091 0 1359767 -381.85091 -381.85091 -1.8673645e-09 -1.3547803e-09 -2.4513326e-09 -1.7959805e-09 -381.85091 0 Loop time of 0.543577 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.760963436 -381.850906651 -381.850906651 Force two-norm initial, final = 5.38466 6.07638e-12 Force max component initial, final = 4.13697 3.10614e-12 Final line search alpha, max atom move = 1 3.10614e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49084 | 0.49084 | 0.49084 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010943 | 0.010943 | 0.010943 | 0.0 | 2.01 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.13 Other | | 0.04096 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14908 ave 14908 max 14908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14908 Ave neighs/atom = 128.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359767 -381.24287 -381.24287 2152.4867 2814.6039 1164.2816 2478.5745 -381.24287 0 1359800 -381.3559 -381.3559 36.669126 -29.582825 -59.617253 199.20746 -381.3559 0 1359900 -381.37253 -381.37253 7.5877067 -27.94397 10.179047 40.528044 -381.37253 0 1360000 -381.37274 -381.37274 -0.18937051 1.4716723 0.8953705 -2.9351544 -381.37274 0 1360100 -381.37274 -381.37274 -0.011758871 -0.018688377 -0.01619176 -0.000396476 -381.37274 0 1360168 -381.37274 -381.37274 2.2614049e-05 -0.0002454801 0.00012288524 0.000190437 -381.37274 0 Loop time of 0.36604 on 1 procs for 401 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.242873164 -381.372738608 -381.372738608 Force two-norm initial, final = 5.08963 6.30191e-07 Force max component initial, final = 3.56785 3.12317e-07 Final line search alpha, max atom move = 1 3.12317e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32878 | 0.32878 | 0.32878 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007513 | 0.007513 | 0.007513 | 0.0 | 2.05 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.13 Other | | 0.02921 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360168 -380.56058 -380.56058 2328.412 3011.7976 1098.8601 2874.5783 -380.56058 0 1360200 -380.73684 -380.73684 443.93512 147.55162 603.49472 580.759 -380.73684 0 1360300 -380.75971 -380.75971 -43.043757 5.4990152 -6.5923547 -128.03793 -380.75971 0 1360400 -380.76065 -380.76065 0.092488493 1.4520814 -2.5808043 1.4061884 -380.76065 0 1360500 -380.76066 -380.76066 -0.087909408 -0.55558273 -0.38112796 0.67298246 -380.76066 0 1360600 -380.76066 -380.76066 -0.0010623758 -0.0048140499 0.0058582228 -0.0042313004 -380.76066 0 1360700 -380.76066 -380.76066 -1.8150173e-06 -9.97486e-06 -2.0238668e-05 2.4768476e-05 -380.76066 0 1360800 -380.76066 -380.76066 -2.4851924e-08 -8.0827833e-09 -1.5541805e-08 -5.0931183e-08 -380.76066 0 1360900 -380.76066 -380.76066 5.5444138e-09 1.0967366e-08 -7.2175843e-10 6.3876339e-09 -380.76066 0 1360928 -380.76066 -380.76066 -1.0112409e-09 -5.9547578e-10 -9.2487245e-10 -1.5133744e-09 -380.76066 0 Loop time of 0.70577 on 1 procs for 760 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.560584274 -380.760658565 -380.760658565 Force two-norm initial, final = 5.7327 2.8568e-12 Force max component initial, final = 3.83497 1.92968e-12 Final line search alpha, max atom move = 1 1.92968e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63216 | 0.63216 | 0.63216 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014112 | 0.014112 | 0.014112 | 0.0 | 2.00 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.12 Other | | 0.05852 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360928 -379.98746 -379.98746 2202.4248 2582.9902 998.57339 3025.7109 -379.98746 0 1361000 -380.20543 -380.20543 -13.607783 24.955875 -221.89234 156.11312 -380.20543 0 1361100 -380.21082 -380.21082 4.2571636 4.9660889 -0.9456015 8.7510035 -380.21082 0 1361200 -380.21087 -380.21087 0.48413914 1.0650311 1.9586349 -1.5712485 -380.21087 0 1361300 -380.21087 -380.21087 0.0043295693 0.010706307 -0.016447028 0.018729429 -380.21087 0 1361400 -380.21087 -380.21087 0.0092723125 -0.0078540543 0.0079833786 0.027687613 -380.21087 0 1361500 -380.21087 -380.21087 0.00280682 0.00033820534 0.0041143064 0.0039679484 -380.21087 0 1361600 -380.21087 -380.21087 0.0001918287 0.00021479898 0.00022378488 0.00013690224 -380.21087 0 1361647 -380.21087 -380.21087 -1.3471434e-05 -1.4077241e-05 -1.7533616e-05 -8.8034457e-06 -380.21087 0 Loop time of 0.67032 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.987459224 -380.210869638 -380.210869638 Force two-norm initial, final = 5.6554 3.52e-08 Force max component initial, final = 3.87157 2.25214e-08 Final line search alpha, max atom move = 1 2.25214e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60597 | 0.60597 | 0.60597 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 1.97 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.12 Other | | 0.05018 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361647 -379.56672 -379.56672 2073.1878 2243.3999 746.39902 3229.7646 -379.56672 0 1361700 -379.78551 -379.78551 247.76925 428.76547 464.99284 -150.45057 -379.78551 0 1361800 -379.79844 -379.79844 -11.678997 -35.324578 3.9926564 -3.7050714 -379.79844 0 1361900 -379.79849 -379.79849 2.117126 0.82617018 1.6225079 3.9026999 -379.79849 0 1362000 -379.79849 -379.79849 0.022797473 -0.043925956 0.066695257 0.045623118 -379.79849 0 1362100 -379.79849 -379.79849 3.3572771e-06 3.0022362e-06 2.8523942e-06 4.217201e-06 -379.79849 0 1362190 -379.79849 -379.79849 -5.5344001e-09 -6.5903148e-09 -5.7669507e-09 -4.2459349e-09 -379.79849 0 Loop time of 0.517206 on 1 procs for 543 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.566716173 -379.798493733 -379.798493733 Force two-norm initial, final = 5.63376 1.55428e-11 Force max component initial, final = 4.14988 8.48767e-12 Final line search alpha, max atom move = 1 8.48767e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46859 | 0.46859 | 0.46859 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098739 | 0.0098739 | 0.0098739 | 0.0 | 1.91 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.11 Other | | 0.03805 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362190 -379.40164 -379.40164 780.65373 357.95665 410.20823 1573.7963 -379.40164 0 1362200 -379.55111 -379.55111 265.07274 881.45616 265.63794 -351.87589 -379.55111 0 1362300 -379.58231 -379.58231 63.374914 109.84917 131.60097 -51.3254 -379.58231 0 1362400 -379.58293 -379.58293 -5.3073521 -16.955042 4.0729258 -3.0399406 -379.58293 0 1362500 -379.58298 -379.58298 0.24187915 0.39002357 -0.34998283 0.68559669 -379.58298 0 1362600 -379.58298 -379.58298 0.016644447 0.0057929251 0.032551783 0.011588634 -379.58298 0 1362700 -379.58298 -379.58298 0.00011259105 0.00018643282 7.4803887e-05 7.6536437e-05 -379.58298 0 1362800 -379.58298 -379.58298 3.3720068e-08 4.7474504e-08 7.456728e-08 -2.0881581e-08 -379.58298 0 1362870 -379.58298 -379.58298 5.7191352e-09 8.2398013e-09 6.877747e-09 2.0398572e-09 -379.58298 0 Loop time of 0.620639 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.401643841 -379.582975408 -379.582975408 Force two-norm initial, final = 2.97093 1.61686e-11 Force max component initial, final = 2.02889 1.06309e-11 Final line search alpha, max atom move = 1 1.06309e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56158 | 0.56158 | 0.56158 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012158 | 0.012158 | 0.012158 | 0.0 | 1.96 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.12 Other | | 0.04606 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362870 -379.39056 -379.39056 -25.250635 -521.75147 -34.4263 480.42586 -379.39056 0 1362900 -379.56853 -379.56853 -182.73204 347.14895 -850.53147 -44.813595 -379.56853 0 1363000 -379.58896 -379.58896 -37.651582 18.443646 -48.529935 -82.868456 -379.58896 0 1363100 -379.5893 -379.5893 -0.71960749 -0.51738592 -9.9644117 8.3229752 -379.5893 0 1363200 -379.58934 -379.58934 -0.66902375 -0.71407039 -2.6610943 1.3680935 -379.58934 0 1363300 -379.58934 -379.58934 -0.14163566 -0.14373132 -0.17925233 -0.10192332 -379.58934 0 1363400 -379.58934 -379.58934 -0.012639641 -0.016766343 -0.013275372 -0.0078772092 -379.58934 0 1363500 -379.58934 -379.58934 0.0086163509 0.0089684908 0.014855002 0.0020255595 -379.58934 0 1363600 -379.58934 -379.58934 1.289317e-06 -8.6442773e-06 6.3081439e-06 6.2040845e-06 -379.58934 0 1363700 -379.58934 -379.58934 -2.6181215e-08 -6.7265824e-08 -7.4941432e-08 6.3663611e-08 -379.58934 0 1363800 -379.58934 -379.58934 6.8430263e-09 1.4614035e-08 -4.0919347e-09 1.0006978e-08 -379.58934 0 1363801 -379.58934 -379.58934 -8.0053779e-09 -3.2774019e-09 -1.4445033e-08 -6.2936992e-09 -379.58934 0 Loop time of 0.851028 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.39055762 -379.58934361 -379.58934361 Force two-norm initial, final = 2.19303 2.08625e-11 Force max component initial, final = 0.786348 1.86451e-11 Final line search alpha, max atom move = 1 1.86451e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76847 | 0.76847 | 0.76847 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016807 | 0.016807 | 0.016807 | 0.0 | 1.97 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.03 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.12 Other | | 0.06443 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363801 -379.60509 -379.60509 -729.02525 -1191.8556 -335.36387 -659.85628 -379.60509 0 1363900 -379.76964 -379.76964 3.8784025 -31.009889 50.238723 -7.5936272 -379.76964 0 1364000 -379.77017 -379.77017 6.0712248 3.3687998 4.0432107 10.801664 -379.77017 0 1364100 -379.77019 -379.77019 -0.52894653 -0.67112516 -0.16520297 -0.75051145 -379.77019 0 1364200 -379.77019 -379.77019 7.2975298e-05 -0.00096140247 0.00061976334 0.00056056503 -379.77019 0 1364300 -379.77019 -379.77019 -1.6384708e-08 -1.317799e-08 -4.3287772e-08 7.311638e-09 -379.77019 0 1364370 -379.77019 -379.77019 -2.7084156e-09 -4.5602965e-09 -1.3097875e-09 -2.2551627e-09 -379.77019 0 Loop time of 0.517399 on 1 procs for 569 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.605086675 -379.770185765 -379.770185765 Force two-norm initial, final = 2.51526 1.07829e-11 Force max component initial, final = 1.53808 5.88053e-12 Final line search alpha, max atom move = 1 5.88053e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46431 | 0.46431 | 0.46431 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010729 | 0.010729 | 0.010729 | 0.0 | 2.07 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.13 Other | | 0.04162 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364370 -379.95352 -379.95352 -1388.6609 -2137.9808 -527.40682 -1500.5952 -379.95352 0 1364400 -380.11782 -380.11782 16.290298 -148.38002 -112.78141 310.03232 -380.11782 0 1364500 -380.12484 -380.12484 -17.896359 -18.667474 -9.7386586 -25.282944 -380.12484 0 1364600 -380.12515 -380.12515 1.7779105 2.6670378 0.83989654 1.8267972 -380.12515 0 1364700 -380.12516 -380.12516 0.031472742 0.11145835 -0.066546911 0.049506791 -380.12516 0 1364800 -380.12516 -380.12516 -0.0005212954 -0.002145287 0.00052989254 5.150822e-05 -380.12516 0 1364900 -380.12516 -380.12516 3.9639775e-08 -2.7600437e-07 5.1880818e-08 3.4304287e-07 -380.12516 0 1365000 -380.12516 -380.12516 1.5882354e-08 2.4693645e-08 2.2646042e-08 3.073747e-10 -380.12516 0 1365100 -380.12516 -380.12516 5.1094379e-10 1.8798708e-09 1.4233913e-10 -4.8937856e-10 -380.12516 0 1365121 -380.12516 -380.12516 1.1624596e-09 9.8883003e-10 1.2557348e-09 1.242814e-09 -380.12516 0 Loop time of 0.689728 on 1 procs for 751 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.9535159 -380.125155662 -380.125155662 Force two-norm initial, final = 3.76472 3.51387e-12 Force max component initial, final = 2.75501 1.61212e-12 Final line search alpha, max atom move = 1 1.61212e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62329 | 0.62329 | 0.62329 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013534 | 0.013534 | 0.013534 | 0.0 | 1.96 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.12 Other | | 0.05194 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365121 -380.37697 -380.37697 -1528.3248 -2005.1164 -816.42219 -1763.4357 -380.37697 0 1365200 -380.56918 -380.56918 -198.40595 28.167985 -188.87246 -434.51336 -380.56918 0 1365300 -380.57535 -380.57535 -8.1419218 -0.59643091 -14.32488 -9.5044545 -380.57535 0 1365400 -380.57535 -380.57535 -0.017828294 -0.056431118 -0.022222261 0.025168499 -380.57535 0 1365500 -380.57535 -380.57535 0.00068998999 0.00074735738 0.00080003912 0.00052257347 -380.57535 0 1365600 -380.57535 -380.57535 -1.5248392e-09 -2.5160167e-08 3.1969136e-08 -1.1383487e-08 -380.57535 0 1365631 -380.57535 -380.57535 1.3440118e-09 2.6933425e-09 1.2610053e-09 7.7687557e-11 -380.57535 0 Loop time of 0.468502 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.376973189 -380.575353279 -380.575353279 Force two-norm initial, final = 3.81593 5.15299e-12 Force max component initial, final = 2.57467 3.4432e-12 Final line search alpha, max atom move = 1 3.4432e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4219 | 0.4219 | 0.4219 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095117 | 0.0095117 | 0.0095117 | 0.0 | 2.03 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.14 Other | | 0.03635 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365631 -380.92552 -380.92552 -1606.2467 -2100.2201 -779.30519 -1939.2147 -380.92552 0 1365700 -381.12962 -381.12962 187.32757 146.63923 151.64454 263.69893 -381.12962 0 1365800 -381.16212 -381.16212 87.715328 -3.7060721 121.01688 145.83518 -381.16212 0 1365900 -381.16238 -381.16238 -0.42182284 0.39504513 -0.69294151 -0.96757213 -381.16238 0 1366000 -381.16239 -381.16239 -0.00076395952 -0.001407443 -0.016094413 0.015209978 -381.16239 0 1366100 -381.16239 -381.16239 2.5031219e-06 1.8911899e-06 4.4203705e-07 5.1761387e-06 -381.16239 0 1366200 -381.16239 -381.16239 2.2377795e-08 1.5335559e-08 2.546707e-08 2.6330755e-08 -381.16239 0 1366218 -381.16239 -381.16239 2.5916173e-09 5.1314504e-09 -1.4665219e-09 4.1099232e-09 -381.16239 0 Loop time of 0.557141 on 1 procs for 587 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.925524577 -381.162385132 -381.162385132 Force two-norm initial, final = 3.93304 9.69149e-12 Force max component initial, final = 2.68325 6.50208e-12 Final line search alpha, max atom move = 1 6.50208e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48553 | 0.48553 | 0.48553 | 0.0 | 87.15 Neigh | 0.018296 | 0.018296 | 0.018296 | 0.0 | 3.28 Comm | 0.01174 | 0.01174 | 0.01174 | 0.0 | 2.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.11 Other | | 0.04083 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366218 -381.56655 -381.56655 -1869.5727 -2621.122 -1005.2917 -1982.3044 -381.56655 0 1366300 -381.78086 -381.78086 520.24287 282.54595 245.60812 1032.5745 -381.78086 0 1366400 -384.53537 -384.53537 41.031366 31.488481 64.96405 26.641565 -384.53537 0 1366500 -384.53554 -384.53554 0.35584963 1.2821581 0.60206415 -0.81667338 -384.53554 0 1366600 -384.53554 -384.53554 0.0062841007 0.017268541 0.077064247 -0.075480487 -384.53554 0 1366700 -384.53554 -384.53554 2.1133215e-06 1.9757456e-05 -1.4499941e-05 1.0824498e-06 -384.53554 0 1366777 -384.53554 -384.53554 5.8366571e-08 3.0477687e-08 7.6471603e-08 6.8150424e-08 -384.53554 0 Loop time of 0.52747 on 1 procs for 559 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.566546821 -384.535538743 -384.535538743 Force two-norm initial, final = 4.45494 2.50031e-10 Force max component initial, final = 3.32373 9.42478e-11 Final line search alpha, max atom move = 1 9.42478e-11 Iterations, force evaluations = 559 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46296 | 0.46296 | 0.46296 | 0.0 | 87.77 Neigh | 0.014005 | 0.014005 | 0.014005 | 0.0 | 2.66 Comm | 0.010764 | 0.010764 | 0.010764 | 0.0 | 2.04 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.11 Other | | 0.03904 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366777 -384.79499 -384.79499 -1990.7795 -2801.8104 -1413.1873 -1757.341 -384.79499 0 1366800 -384.92532 -384.92532 -164.663 -333.47791 -81.322012 -79.189068 -384.92532 0 1366900 -384.93637 -384.93637 -4.5344725 -3.4662695 -5.4467524 -4.6903957 -384.93637 0 1367000 -384.93648 -384.93648 0.51125669 0.10714472 1.3036744 0.12295098 -384.93648 0 1367100 -384.93648 -384.93648 0.22964258 0.35506955 0.23383583 0.10002236 -384.93648 0 1367200 -384.93648 -384.93648 0.00087917764 0.00042545269 -0.0050334506 0.0072455308 -384.93648 0 1367300 -384.93648 -384.93648 -0.00038747762 -0.00044671818 -0.00036119386 -0.00035452082 -384.93648 0 1367400 -384.93648 -384.93648 4.3319602e-07 -1.5304337e-07 3.8012914e-06 -2.3486599e-06 -384.93648 0 1367500 -384.93648 -384.93648 -3.8780285e-09 4.8081215e-09 -5.8533122e-09 -1.0588895e-08 -384.93648 0 1367548 -384.93648 -384.93648 -2.5234622e-09 -1.7682633e-09 -2.3097158e-09 -3.4924074e-09 -384.93648 0 Loop time of 0.717378 on 1 procs for 771 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794987647 -384.936478173 -384.936478173 Force two-norm initial, final = 4.54941 6.08198e-12 Force max component initial, final = 3.46255 4.30761e-12 Final line search alpha, max atom move = 1 4.30761e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64898 | 0.64898 | 0.64898 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 1.92 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.11 Other | | 0.05365 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367548 -385.09129 -385.09129 -1416.7765 -1926.0309 -1023.0702 -1301.2283 -385.09129 0 1367600 -385.14058 -385.14058 105.75196 213.39421 52.830881 51.030795 -385.14058 0 1367700 -385.14241 -385.14241 -0.69794029 -0.68625504 -1.4624578 0.054891991 -385.14241 0 1367800 -385.14241 -385.14241 0.73441771 0.71706801 1.705364 -0.21917887 -385.14241 0 1367900 -385.14241 -385.14241 0.03052488 0.2239693 -0.030483446 -0.10191121 -385.14241 0 1368000 -385.14241 -385.14241 -6.4637981e-06 -3.2705399e-06 -7.7896161e-06 -8.3312382e-06 -385.14241 0 1368092 -385.14241 -385.14241 -2.406154e-08 -1.2040303e-08 -2.6637396e-08 -3.3506922e-08 -385.14241 0 Loop time of 0.506852 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.091290149 -385.142411393 -385.142411393 Force two-norm initial, final = 3.20501 5.57155e-11 Force max component initial, final = 2.37245 4.12044e-11 Final line search alpha, max atom move = 1 4.12044e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45728 | 0.45728 | 0.45728 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096896 | 0.0096896 | 0.0096896 | 0.0 | 1.91 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.11 Other | | 0.03924 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15172 ave 15172 max 15172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15172 Ave neighs/atom = 130.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368092 -385.20368 -385.20368 -1252.1976 -1457.5234 -723.49107 -1575.5782 -385.20368 0 1368100 -385.24139 -385.24139 14.58357 10.787209 368.43244 -335.46894 -385.24139 0 1368200 -385.25205 -385.25205 11.690197 41.664547 -9.2920201 2.6980628 -385.25205 0 1368300 -385.25213 -385.25213 0.098884402 -0.13039609 0.61465584 -0.18760654 -385.25213 0 1368400 -385.25213 -385.25213 0.081062029 -0.1088883 0.23146519 0.12060919 -385.25213 0 1368500 -385.25213 -385.25213 0.0012337227 0.00095741893 0.0012817962 0.0014619529 -385.25213 0 1368600 -385.25213 -385.25213 -7.1384804e-07 3.4694397e-07 2.4195136e-07 -2.7304394e-06 -385.25213 0 1368681 -385.25213 -385.25213 4.5112724e-09 4.6058461e-09 3.2925161e-10 8.5987196e-09 -385.25213 0 Loop time of 0.540612 on 1 procs for 589 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.203676077 -385.252130523 -385.252130523 Force two-norm initial, final = 2.86563 1.26872e-11 Force max component initial, final = 1.93726 1.05646e-11 Final line search alpha, max atom move = 1 1.05646e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48868 | 0.48868 | 0.48868 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010644 | 0.010644 | 0.010644 | 0.0 | 1.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.12 Other | | 0.0405 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15148 Ave neighs/atom = 130.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368681 -385.29771 -385.29771 -881.20593 -739.1045 -477.21013 -1427.3031 -385.29771 0 1368700 -385.35092 -385.35092 -209.17592 -69.088638 -316.00374 -242.43539 -385.35092 0 1368800 -385.36046 -385.36046 2.1120337 -12.232035 3.4220747 15.146062 -385.36046 0 1368900 -385.36047 -385.36047 -0.11170659 -0.33933183 -0.21147045 0.21568252 -385.36047 0 1369000 -385.36047 -385.36047 0.06002151 -0.010894942 0.085092593 0.10586688 -385.36047 0 1369100 -385.36047 -385.36047 4.4332098e-05 -1.5799662e-05 2.8732532e-05 0.00012006342 -385.36047 0 1369200 -385.36047 -385.36047 3.6373126e-10 8.4445872e-09 2.7654318e-08 -3.5007712e-08 -385.36047 0 1369279 -385.36047 -385.36047 -3.361613e-09 1.7316574e-10 -6.030128e-09 -4.2278766e-09 -385.36047 0 Loop time of 0.553686 on 1 procs for 598 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.297707509 -385.360473069 -385.360473069 Force two-norm initial, final = 2.16981 1.11222e-11 Force max component initial, final = 1.75105 7.37315e-12 Final line search alpha, max atom move = 1 7.37315e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49649 | 0.49649 | 0.49649 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 2.83 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.12 Other | | 0.04074 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 130.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369279 -385.47785 -385.47785 -571.33635 315.3456 -299.16092 -1730.1937 -385.47785 0 1369300 -385.56414 -385.56414 107.1372 72.385696 217.75822 31.267667 -385.56414 0 1369400 -385.60507 -385.60507 55.393283 85.928147 97.529326 -17.277624 -385.60507 0 1369500 -385.60622 -385.60622 -0.82479747 -4.2552667 3.800848 -2.0199737 -385.60622 0 1369600 -385.60622 -385.60622 0.19373956 0.23462682 0.03639837 0.31019348 -385.60622 0 1369651 -385.60622 -385.60622 -0.059706222 -0.088161621 -0.026325984 -0.064631061 -385.60622 0 Loop time of 0.370791 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.477848495 -385.606224988 -385.606224988 Force two-norm initial, final = 2.30829 0.000182227 Force max component initial, final = 2.11596 0.000106932 Final line search alpha, max atom move = 1 0.000106932 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32171 | 0.32171 | 0.32171 | 0.0 | 86.76 Neigh | 0.014011 | 0.014011 | 0.014011 | 0.0 | 3.78 Comm | 0.0076253 | 0.0076253 | 0.0076253 | 0.0 | 2.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.11 Other | | 0.02694 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 15508 ave 15508 max 15508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15508 Ave neighs/atom = 133.69 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369651 -385.89284 -385.89284 -796.76774 781.64078 -361.01378 -2810.9302 -385.89284 0 1369700 -386.1023 -386.1023 106.75735 306.8309 231.63327 -218.1921 -386.1023 0 1369800 -386.11821 -386.11821 11.593992 34.18355 -19.267957 19.866382 -386.11821 0 1369900 -386.1186 -386.1186 -9.4132721 -36.973004 6.9903764 1.7428114 -386.1186 0 1370000 -386.11861 -386.11861 0.0091642033 0.013445058 0.016727173 -0.0026796207 -386.11861 0 1370100 -386.11861 -386.11861 3.8753701e-08 9.3211017e-08 2.9289525e-08 -6.2394388e-09 -386.11861 0 1370200 -386.11861 -386.11861 -1.7823093e-09 -3.2383816e-09 1.072962e-09 -3.1815083e-09 -386.11861 0 1370206 -386.11861 -386.11861 -1.341112e-09 -5.2642307e-10 -6.5496983e-09 3.0527852e-09 -386.11861 0 Loop time of 0.553267 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.89284169 -386.118607709 -386.118607709 Force two-norm initial, final = 3.72195 9.02578e-12 Force max component initial, final = 3.41623 7.91253e-12 Final line search alpha, max atom move = 1 7.91253e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48421 | 0.48421 | 0.48421 | 0.0 | 87.52 Neigh | 0.018318 | 0.018318 | 0.018318 | 0.0 | 3.31 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 1.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.03911 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370206 -386.21188 -386.21188 -334.26958 2494.2158 -123.48341 -3373.5411 -386.21188 0 1370300 -387.05544 -387.05544 28.577301 304.8151 -324.86848 105.78528 -387.05544 0 1370400 -387.05992 -387.05992 -11.108842 -13.385169 -12.314362 -7.6269949 -387.05992 0 1370500 -387.05992 -387.05992 -0.022112198 -0.020870745 -0.018644249 -0.026821599 -387.05992 0 1370600 -387.05992 -387.05992 -5.8310566e-10 -1.4220213e-08 -7.373075e-09 1.9843971e-08 -387.05992 0 1370635 -387.05992 -387.05992 2.1806198e-10 -9.2078486e-11 2.0520456e-09 -1.3057812e-09 -387.05992 0 Loop time of 0.427158 on 1 procs for 429 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.211877448 -387.059919651 -387.059919651 Force two-norm initial, final = 5.21717 3.79954e-12 Force max component initial, final = 4.07641 2.45081e-12 Final line search alpha, max atom move = 1 2.45081e-12 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.389 | 0.389 | 0.389 | 0.0 | 91.07 Neigh | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.10 Comm | 0.0077918 | 0.0077918 | 0.0077918 | 0.0 | 1.82 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.12 Other | | 0.02937 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 15720 ave 15720 max 15720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15720 Ave neighs/atom = 135.517 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370635 -386.91101 -386.91101 672.88824 1959.6768 222.54233 -163.55438 -386.91101 0 1370700 -387.20195 -387.20195 -9.7061222 -4.5252176 4.1987158 -28.791865 -387.20195 0 1370800 -387.202 -387.202 -0.72456902 0.90509406 -1.6488673 -1.4299338 -387.202 0 1370900 -387.20201 -387.20201 -0.072516775 -0.30100196 0.23581069 -0.15235905 -387.20201 0 1371000 -387.20201 -387.20201 0.00022738606 -0.00080328828 -0.00045184743 0.0019372939 -387.20201 0 1371100 -387.20201 -387.20201 -1.1776535e-06 -3.6287875e-07 -1.6946861e-06 -1.4753957e-06 -387.20201 0 1371193 -387.20201 -387.20201 -6.5652681e-10 -7.7667244e-10 -1.4424099e-09 2.4950196e-10 -387.20201 0 Loop time of 0.537684 on 1 procs for 558 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.911011694 -387.202005194 -387.202005194 Force two-norm initial, final = 2.88955 2.62297e-12 Force max component initial, final = 2.341 1.72345e-12 Final line search alpha, max atom move = 1 1.72345e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48766 | 0.48766 | 0.48766 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010041 | 0.010041 | 0.010041 | 0.0 | 1.87 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.12 Other | | 0.03927 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15780 Ave neighs/atom = 136.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371193 -385.29258 -385.29258 3926.1242 5368.9829 1277.0194 5132.3703 -385.29258 0 1371200 -385.70923 -385.70923 3351.2375 1142.872 4893.1952 4017.6452 -385.70923 0 1371300 -385.8366 -385.8366 -14.188081 -65.808331 11.94801 11.296078 -385.8366 0 1371400 -385.83666 -385.83666 0.096947162 0.87472443 -0.28765337 -0.29622958 -385.83666 0 1371500 -385.83666 -385.83666 0.033524428 -0.072849697 0.13792295 0.035500028 -385.83666 0 1371600 -385.83666 -385.83666 -7.2741406e-06 0.00073088115 -5.0597999e-05 -0.00070210558 -385.83666 0 1371700 -385.83666 -385.83666 2.5805089e-10 1.3051464e-08 1.1796796e-09 -1.3456991e-08 -385.83666 0 1371758 -385.83666 -385.83666 1.7231254e-09 2.7256429e-10 1.4178524e-09 3.4789594e-09 -385.83666 0 Loop time of 0.552379 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.292575751 -385.836657276 -385.836657276 Force two-norm initial, final = 9.27923 7.57702e-12 Force max component initial, final = 6.41226 4.14342e-12 Final line search alpha, max atom move = 1 4.14342e-12 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50257 | 0.50257 | 0.50257 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010407 | 0.010407 | 0.010407 | 0.0 | 1.88 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.11 Other | | 0.03865 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371758 -383.03274 -383.03274 6584.4276 7007.9909 2378.3467 10366.945 -383.03274 0 1371800 -384.04803 -384.04803 -224.57168 -273.66549 66.230554 -466.2801 -384.04803 0 1371900 -384.07777 -384.07777 -3.60701 29.370841 43.175729 -83.3676 -384.07777 0 1372000 -384.07831 -384.07831 6.3601866 -2.3711254 19.250467 2.2012184 -384.07831 0 1372100 -384.07834 -384.07834 0.60837567 2.1876023 2.4550155 -2.8174908 -384.07834 0 1372200 -384.07834 -384.07834 0.61233177 0.71129133 0.53854487 0.5871591 -384.07834 0 1372300 -384.07834 -384.07834 0.4252775 0.5658172 0.41516594 0.29484934 -384.07834 0 1372400 -384.07834 -384.07834 -0.0049190314 -0.0092909858 -0.081615052 0.076148944 -384.07834 0 1372500 -384.07834 -384.07834 0.0014969288 -0.034694414 0.034162144 0.0050230573 -384.07834 0 1372600 -384.07834 -384.07834 -1.1753174e-05 3.8985498e-05 1.8769318e-05 -9.3014336e-05 -384.07834 0 1372622 -384.07834 -384.07834 -3.7234989e-07 -1.8134816e-06 -2.9766365e-06 3.6730684e-06 -384.07834 0 Loop time of 0.824832 on 1 procs for 864 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.03274128 -384.078336328 -384.078336328 Force two-norm initial, final = 15.605 2.95267e-08 Force max component initial, final = 12.4391 1.02444e-08 Final line search alpha, max atom move = 1 1.02444e-08 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74853 | 0.74853 | 0.74853 | 0.0 | 90.75 Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.05 Comm | 0.015556 | 0.015556 | 0.015556 | 0.0 | 1.89 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.03 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.11 Other | | 0.05915 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372622 -382.10254 -382.10254 5053.0236 2993.8046 1415.3099 10749.956 -382.10254 0 1372700 -382.90395 -382.90395 -55.623604 399.51609 93.950391 -660.3373 -382.90395 0 1372800 -383.05944 -383.05944 -414.45958 -16.288108 -850.1783 -376.91233 -383.05944 0 1372900 -383.07014 -383.07014 22.333981 46.81277 13.186671 7.0025035 -383.07014 0 1373000 -383.07039 -383.07039 0.177624 1.1226401 4.3861723 -4.9759404 -383.07039 0 1373100 -383.07039 -383.07039 0.17641581 0.15873048 0.088788843 0.2817281 -383.07039 0 1373200 -383.07039 -383.07039 -0.030859163 0.067212981 -0.11113288 -0.048657586 -383.07039 0 1373300 -383.07039 -383.07039 0.013895832 0.027488898 0.023852365 -0.0096537686 -383.07039 0 1373400 -383.07039 -383.07039 2.4121678e-05 6.2643805e-05 -0.00021672646 0.00022644769 -383.07039 0 1373472 -383.07039 -383.07039 3.2967507e-08 2.8405125e-08 4.0367827e-08 3.0129569e-08 -383.07039 0 Loop time of 0.799989 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.102541661 -383.070392215 -383.070392215 Force two-norm initial, final = 13.9351 9.38686e-11 Force max component initial, final = 13.0487 4.98271e-11 Final line search alpha, max atom move = 1 4.98271e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72422 | 0.72422 | 0.72422 | 0.0 | 90.53 Neigh | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.10 Comm | 0.015518 | 0.015518 | 0.015518 | 0.0 | 1.94 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.13 Other | | 0.05821 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373472 -382.1119 -382.1119 4063.4463 2418.3226 1122.0119 8650.0044 -382.1119 0 1373500 -382.38507 -382.38507 248.65074 214.06275 262.925 268.96445 -382.38507 0 1373600 -382.43148 -382.43148 -255.10273 -230.67903 -207.81589 -326.81328 -382.43148 0 1373700 -382.43192 -382.43192 14.157164 -7.3580141 25.420789 24.408717 -382.43192 0 1373800 -382.43198 -382.43198 -1.313829 -0.46823827 -5.4723277 1.999079 -382.43198 0 1373900 -382.43198 -382.43198 1.1641691 1.6787115 0.16121102 1.6525847 -382.43198 0 1374000 -382.43198 -382.43198 0.02341123 0.013807806 -0.0056584709 0.062084354 -382.43198 0 1374100 -382.43198 -382.43198 0.025465314 0.022851467 0.018147617 0.035396859 -382.43198 0 1374180 -382.43198 -382.43198 0.00056878417 -0.0033748845 0.021042221 -0.015960984 -382.43198 0 Loop time of 0.669112 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.111896362 -382.431983424 -382.431983424 Force two-norm initial, final = 11.3155 3.62305e-05 Force max component initial, final = 10.6716 2.62228e-05 Final line search alpha, max atom move = 1 2.62228e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60337 | 0.60337 | 0.60337 | 0.0 | 90.17 Neigh | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 0.31 Comm | 0.013017 | 0.013017 | 0.013017 | 0.0 | 1.95 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.13 Other | | 0.04962 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 15012 ave 15012 max 15012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15012 Ave neighs/atom = 129.414 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374180 -381.93982 -381.93982 3118.5931 1559.7538 1452.0457 6343.98 -381.93982 0 1374200 -382.06412 -382.06412 -288.3663 725.29482 -385.42727 -1204.9665 -382.06412 0 1374300 -382.13041 -382.13041 59.47102 12.333178 66.268328 99.811555 -382.13041 0 1374400 -382.13324 -382.13324 -75.049008 -108.25023 -67.81028 -49.086511 -382.13324 0 1374500 -382.13354 -382.13354 -0.69126611 -1.2484902 -2.3396905 1.5143824 -382.13354 0 1374600 -382.13355 -382.13355 -0.106863 -1.0886353 1.232807 -0.46476069 -382.13355 0 1374700 -382.13355 -382.13355 0.0049447362 0.0038978744 -0.0075053273 0.018441662 -382.13355 0 1374800 -382.13355 -382.13355 -0.00068497347 7.2003305e-05 -0.00039110109 -0.0017358226 -382.13355 0 1374900 -382.13355 -382.13355 0.00029247237 0.00034539524 0.00043091985 0.00010110203 -382.13355 0 1374998 -382.13355 -382.13355 -1.2525962e-08 -1.5067914e-08 -1.3413526e-08 -9.0964474e-09 -382.13355 0 Loop time of 0.769852 on 1 procs for 818 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.939824676 -382.133551168 -382.133551168 Force two-norm initial, final = 8.42642 2.81222e-11 Force max component initial, final = 7.89986 1.89297e-11 Final line search alpha, max atom move = 1 1.89297e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6862 | 0.6862 | 0.6862 | 0.0 | 89.13 Neigh | 0.0087879 | 0.0087879 | 0.0087879 | 0.0 | 1.14 Comm | 0.015946 | 0.015946 | 0.015946 | 0.0 | 2.07 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.13 Other | | 0.0578 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 15016 ave 15016 max 15016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15016 Ave neighs/atom = 129.448 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374998 -381.8615 -381.8615 2233.0073 1584.157 765.3 4349.5648 -381.8615 0 1375000 -381.87093 -381.87093 -95.387917 -172.63587 193.39002 -306.9179 -381.87093 0 1375100 -381.95711 -381.95711 -81.705001 -229.09316 -84.169975 68.148132 -381.95711 0 1375200 -381.95959 -381.95959 0.9064037 1.8996831 1.8636946 -1.0441666 -381.95959 0 1375300 -381.9596 -381.9596 -0.4989879 1.015536 -1.19977 -1.3127297 -381.9596 0 1375400 -381.9596 -381.9596 -0.21217363 -0.17686004 -0.29980616 -0.15985469 -381.9596 0 1375500 -381.9596 -381.9596 6.0306101e-06 0.00064516666 0.0013603135 -0.0019873884 -381.9596 0 1375600 -381.9596 -381.9596 8.113995e-06 6.4861715e-06 1.6458132e-05 1.3976818e-06 -381.9596 0 1375681 -381.9596 -381.9596 -9.2607113e-08 1.456241e-06 2.2434371e-07 -1.958406e-06 -381.9596 0 Loop time of 0.621827 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.861497682 -381.95960451 -381.95960451 Force two-norm initial, final = 5.96252 3.9934e-09 Force max component initial, final = 5.46197 2.46111e-09 Final line search alpha, max atom move = 1 2.46111e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55807 | 0.55807 | 0.55807 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012436 | 0.012436 | 0.012436 | 0.0 | 2.00 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.12 Other | | 0.05044 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 128.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375681 -381.67154 -381.67154 2265.7064 2779.0052 848.7563 3169.3577 -381.67154 0 1375700 -381.72402 -381.72402 -953.22498 -1038.9302 -975.1011 -845.64365 -381.72402 0 1375800 -381.75043 -381.75043 -14.675451 -28.260168 -33.768651 18.002465 -381.75043 0 1375900 -381.75069 -381.75069 -1.2885344 -3.5988793 1.9632529 -2.2299769 -381.75069 0 1376000 -381.75069 -381.75069 -0.11751691 -0.13609271 0.042601747 -0.25905978 -381.75069 0 1376026 -381.75069 -381.75069 -0.0040771481 -0.0013166308 -0.0083309956 -0.002583818 -381.75069 0 Loop time of 0.331652 on 1 procs for 345 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.67153501 -381.750691192 -381.750691192 Force two-norm initial, final = 5.47415 1.60567e-05 Force max component initial, final = 4.00211 1.05739e-05 Final line search alpha, max atom move = 1 1.05739e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30065 | 0.30065 | 0.30065 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065019 | 0.0065019 | 0.0065019 | 0.0 | 1.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.12 Other | | 0.02404 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376026 -381.25296 -381.25296 2179.0269 2923.7371 1026.7579 2586.5857 -381.25296 0 1376100 -381.3601 -381.3601 -1.8299013 -19.553053 -21.40339 35.46674 -381.3601 0 1376200 -381.36317 -381.36317 -3.4818664 -9.1638835 2.5513962 -3.8331119 -381.36317 0 1376300 -381.3632 -381.3632 -0.31852217 0.018845225 -0.01133392 -0.96307782 -381.3632 0 1376400 -381.3632 -381.3632 -0.10520196 -0.026956177 -0.2197148 -0.068934893 -381.3632 0 1376500 -381.3632 -381.3632 -0.009936543 -0.0031461507 -0.018535621 -0.0081278575 -381.3632 0 1376600 -381.3632 -381.3632 -5.9791094e-05 -0.00067347292 5.2940681e-05 0.00044115895 -381.3632 0 1376700 -381.3632 -381.3632 -0.00024919654 -0.00025144702 -0.00022669824 -0.00026944437 -381.3632 0 1376800 -381.3632 -381.3632 3.0609948e-09 -4.5568966e-08 3.344837e-08 2.130358e-08 -381.3632 0 1376841 -381.3632 -381.3632 -8.0958589e-09 -1.3940576e-08 -6.6134761e-09 -3.7335247e-09 -381.3632 0 Loop time of 0.742619 on 1 procs for 815 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.252957723 -381.363200559 -381.363200559 Force two-norm initial, final = 5.19604 2.36325e-11 Force max component initial, final = 3.71133 1.77538e-11 Final line search alpha, max atom move = 1 1.77538e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66945 | 0.66945 | 0.66945 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01508 | 0.01508 | 0.01508 | 0.0 | 2.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.12 Other | | 0.05702 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376841 -380.6475 -380.6475 2216.4805 2931.4684 1050.2896 2667.6835 -380.6475 0 1376900 -380.80682 -380.80682 74.742999 35.548595 79.557208 109.12319 -380.80682 0 1377000 -380.81018 -380.81018 -13.945075 -17.429943 3.8376331 -28.242914 -380.81018 0 1377100 -380.81033 -380.81033 -3.5764998 -3.6829251 -4.7749383 -2.2716359 -380.81033 0 1377200 -380.81033 -380.81033 -0.13510745 0.012063644 -0.22273315 -0.19465284 -380.81033 0 1377300 -380.81033 -380.81033 -0.0030132196 0.0049322103 -0.0032578751 -0.010713994 -380.81033 0 1377400 -380.81033 -380.81033 -1.6753776e-05 6.7777218e-06 -1.7257664e-05 -3.9781386e-05 -380.81033 0 1377500 -380.81033 -380.81033 -4.6094682e-08 -9.4539363e-08 -6.8956923e-08 2.5212242e-08 -380.81033 0 1377503 -380.81033 -380.81033 6.0715632e-08 2.7327996e-07 6.4374088e-08 -1.5550715e-07 -380.81033 0 Loop time of 0.612999 on 1 procs for 662 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.647495279 -380.81032748 -380.81032748 Force two-norm initial, final = 5.41169 4.4409e-10 Force max component initial, final = 3.73802 3.49747e-10 Final line search alpha, max atom move = 1 3.49747e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55122 | 0.55122 | 0.55122 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0124 | 0.0124 | 0.0124 | 0.0 | 2.02 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.12 Other | | 0.0485 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377503 -380.01039 -380.01039 2327.449 3041.5651 1155.5901 2785.1916 -380.01039 0 1377600 -380.24174 -380.24174 -6.9515066 -18.226702 72.670399 -75.298217 -380.24174 0 1377700 -380.24464 -380.24464 -0.70939038 0.36345587 0.5559797 -3.0476067 -380.24464 0 1377800 -380.24465 -380.24465 -0.054002855 0.87384906 0.2663889 -1.3022465 -380.24465 0 1377900 -380.24465 -380.24465 -0.052109264 0.061051365 -0.14819707 -0.069182086 -380.24465 0 1378000 -380.24465 -380.24465 -0.0062048204 -0.048311934 0.0012279893 0.028469484 -380.24465 0 1378100 -380.24465 -380.24465 -0.002297341 -0.0083706021 0.0027464897 -0.0012679108 -380.24465 0 1378200 -380.24465 -380.24465 -0.0010707153 -0.002333444 -0.00079167822 -8.7023774e-05 -380.24465 0 1378296 -380.24465 -380.24465 1.1434168e-10 -3.128473e-10 -3.4060068e-09 4.0618792e-09 -380.24465 0 Loop time of 0.714371 on 1 procs for 793 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.010394313 -380.244646276 -380.244646276 Force two-norm initial, final = 5.84562 1.75253e-11 Force max component initial, final = 3.89653 5.91387e-12 Final line search alpha, max atom move = 1 5.91387e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64404 | 0.64404 | 0.64404 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014156 | 0.014156 | 0.014156 | 0.0 | 1.98 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.05522 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378296 -379.51889 -379.51889 1967.5998 2063.2546 916.99664 2922.5482 -379.51889 0 1378300 -379.66123 -379.66123 -1043.2237 -418.32628 -4427.6623 1716.3175 -379.66123 0 1378400 -379.74125 -379.74125 62.814422 133.42121 15.003558 40.018501 -379.74125 0 1378500 -379.74257 -379.74257 -9.8963496 7.800648 -12.985565 -24.504132 -379.74257 0 1378600 -379.74261 -379.74261 -0.67986103 0.79999403 -2.2535357 -0.5860414 -379.74261 0 1378700 -379.74261 -379.74261 -0.08751885 -0.058648021 -0.076093643 -0.12781489 -379.74261 0 1378800 -379.74261 -379.74261 -0.010259642 -0.013325101 -0.00081235274 -0.016641473 -379.74261 0 1378882 -379.74261 -379.74261 -8.4622098e-05 -0.00010047794 -0.00013042506 -2.2963292e-05 -379.74261 0 Loop time of 0.528153 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518889689 -379.742611975 -379.742611975 Force two-norm initial, final = 5.23444 2.43869e-07 Force max component initial, final = 3.75913 1.68354e-07 Final line search alpha, max atom move = 1 1.68354e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47565 | 0.47565 | 0.47565 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 2.05 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.13 Other | | 0.04085 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378882 -379.24551 -379.24551 1218.6113 944.95779 578.63108 2132.2449 -379.24551 0 1378900 -379.4163 -379.4163 -168.13619 -398.99011 63.822763 -169.24121 -379.4163 0 1379000 -379.44034 -379.44034 49.064473 18.036443 55.825203 73.331773 -379.44034 0 1379100 -379.44083 -379.44083 0.76150568 1.6435317 0.83928474 -0.1982994 -379.44083 0 1379200 -379.44083 -379.44083 -0.090573973 -0.13052831 -0.085039183 -0.05615443 -379.44083 0 1379300 -379.44083 -379.44083 -0.00024652313 -0.00014758122 -0.00027790474 -0.00031408342 -379.44083 0 1379323 -379.44083 -379.44083 4.5568262e-05 -2.0843417e-05 2.8077689e-05 0.00012947051 -379.44083 0 Loop time of 0.412913 on 1 procs for 441 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.245506487 -379.440828925 -379.440828925 Force two-norm initial, final = 3.75966 1.73585e-07 Force max component initial, final = 2.75223 1.67133e-07 Final line search alpha, max atom move = 1 1.67133e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37244 | 0.37244 | 0.37244 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082109 | 0.0082109 | 0.0082109 | 0.0 | 1.99 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.12 Other | | 0.03166 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379323 -379.13999 -379.13999 144.52991 -258.09836 10.362974 681.32512 -379.13999 0 1379400 -379.35745 -379.35745 -32.141274 55.810535 48.74556 -200.97992 -379.35745 0 1379500 -379.36428 -379.36428 5.9369337 -3.6335402 12.350083 9.0942584 -379.36428 0 1379600 -379.36494 -379.36494 -7.3999 -2.1872883 -8.9577749 -11.054637 -379.36494 0 1379700 -379.36496 -379.36496 0.036861013 -0.0067354661 0.071693968 0.045624536 -379.36496 0 1379800 -379.36496 -379.36496 -0.00082869516 -0.00063363834 -0.00096429413 -0.00088815301 -379.36496 0 1379900 -379.36496 -379.36496 4.4588506e-06 4.0569555e-06 4.8716562e-06 4.4479399e-06 -379.36496 0 1380000 -379.36496 -379.36496 1.0915032e-09 -5.8310689e-09 9.7886285e-09 -6.8305001e-10 -379.36496 0 1380039 -379.36496 -379.36496 1.3030186e-09 3.6146807e-11 1.8255642e-09 2.0473448e-09 -379.36496 0 Loop time of 0.646885 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.139987962 -379.364955363 -379.364955363 Force two-norm initial, final = 2.22179 4.41103e-12 Force max component initial, final = 0.880588 2.64477e-12 Final line search alpha, max atom move = 1 2.64477e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58329 | 0.58329 | 0.58329 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013006 | 0.013006 | 0.013006 | 0.0 | 2.01 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.04967 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380039 -379.35357 -379.35357 -348.63485 -770.3841 -118.82784 -156.69261 -379.35357 0 1380100 -379.50922 -379.50922 2.1212313 36.308385 -34.41033 4.4656386 -379.50922 0 1380200 -379.51293 -379.51293 -11.250173 5.5970581 -14.436857 -24.91072 -379.51293 0 1380300 -379.51324 -379.51324 0.19457295 6.1359783 -5.6951443 0.14288481 -379.51324 0 1380400 -379.51324 -379.51324 -0.48638928 -0.59953308 -0.57396645 -0.2856683 -379.51324 0 1380500 -379.51324 -379.51324 0.014130364 0.01454267 0.091661271 -0.06381285 -379.51324 0 1380600 -379.51324 -379.51324 0.00062768182 0.00061494963 0.00040440914 0.0008636867 -379.51324 0 1380700 -379.51324 -379.51324 8.511015e-06 9.2432451e-06 1.190598e-05 4.38382e-06 -379.51324 0 1380706 -379.51324 -379.51324 3.0279372e-06 3.3702965e-06 2.3204093e-06 3.3931057e-06 -379.51324 0 Loop time of 0.603364 on 1 procs for 667 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.353574077 -379.513243278 -379.513243278 Force two-norm initial, final = 2.05427 7.29359e-09 Force max component initial, final = 0.994978 4.38041e-09 Final line search alpha, max atom move = 1 4.38041e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54398 | 0.54398 | 0.54398 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012022 | 0.012022 | 0.012022 | 0.0 | 1.99 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.04646 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380706 -379.49789 -379.49789 71.675255 -283.15404 35.828902 462.3509 -379.49789 0 1380800 -379.53344 -379.53344 -15.411056 -36.817101 24.14528 -33.561347 -379.53344 0 1380900 -379.53364 -379.53364 6.502813 2.907795 2.7049573 13.895687 -379.53364 0 1381000 -379.53367 -379.53367 -0.01471705 -0.21101664 -0.13864964 0.30551513 -379.53367 0 1381100 -379.53367 -379.53367 -0.010401443 -0.0098073867 -0.0094545455 -0.011942396 -379.53367 0 1381200 -379.53367 -379.53367 -2.0107268e-05 -0.00015566575 7.5930709e-05 1.9413239e-05 -379.53367 0 1381214 -379.53367 -379.53367 -3.1080854e-05 -3.9589311e-05 -3.9292839e-05 -1.4360412e-05 -379.53367 0 Loop time of 0.46255 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.49789114 -379.533667131 -379.533667131 Force two-norm initial, final = 1.14891 9.01218e-08 Force max component initial, final = 0.596738 5.11139e-08 Final line search alpha, max atom move = 1 5.11139e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41786 | 0.41786 | 0.41786 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092583 | 0.0092583 | 0.0092583 | 0.0 | 2.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.12 Other | | 0.03476 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381214 -379.65884 -379.65884 -1458.1042 -2227.7883 -596.33038 -1550.1939 -379.65884 0 1381300 -379.83995 -379.83995 29.702093 4.9768413 -24.210012 108.33945 -379.83995 0 1381400 -379.84008 -379.84008 -0.39326892 -0.15208961 -0.3993122 -0.62840495 -379.84008 0 1381500 -379.84009 -379.84009 0.0021769537 0.034192259 -0.011948074 -0.015713324 -379.84009 0 1381600 -379.84009 -379.84009 3.1032792e-07 1.3072739e-06 -9.7725549e-06 9.3962647e-06 -379.84009 0 1381700 -379.84009 -379.84009 -2.6389598e-09 -3.0197427e-09 -3.1887538e-09 -1.7083831e-09 -379.84009 0 1381718 -379.84009 -379.84009 7.5835098e-09 9.5256292e-10 1.4518829e-08 7.2791374e-09 -379.84009 0 Loop time of 0.464686 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.658840243 -379.840086094 -379.840086094 Force two-norm initial, final = 3.94429 2.10531e-11 Force max component initial, final = 2.87577 1.86756e-11 Final line search alpha, max atom move = 1 1.86756e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40908 | 0.40908 | 0.40908 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088704 | 0.0088704 | 0.0088704 | 0.0 | 1.91 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.04608 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381718 -380.10275 -380.10275 -1349.2735 -1659.2634 -649.80583 -1738.7513 -380.10275 0 1381800 -380.27704 -380.27704 -66.316741 -22.706368 -288.76517 112.52132 -380.27704 0 1381900 -380.28163 -380.28163 4.2439109 -15.514502 9.6003584 18.645877 -380.28163 0 1382000 -380.28167 -380.28167 -0.81761058 -2.1243788 -0.24366654 -0.084786453 -380.28167 0 1382100 -380.28167 -380.28167 -0.02299979 -0.0024398874 -0.021913139 -0.044646345 -380.28167 0 1382200 -380.28167 -380.28167 -0.00089653557 -0.011700364 -0.0072045648 0.016215322 -380.28167 0 1382300 -380.28167 -380.28167 0.00065847457 7.209359e-05 0.001933189 -2.9858896e-05 -380.28167 0 1382400 -380.28167 -380.28167 -1.6992614e-05 -2.9594445e-05 -8.1622852e-06 -1.3221113e-05 -380.28167 0 1382500 -380.28167 -380.28167 -6.7145025e-08 -8.6781697e-08 -3.6047699e-08 -7.8605678e-08 -380.28167 0 1382543 -380.28167 -380.28167 -1.3516144e-08 -2.0909094e-08 -1.9347994e-08 -2.9134436e-10 -380.28167 0 Loop time of 0.768598 on 1 procs for 825 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.102745834 -380.281672738 -380.281672738 Force two-norm initial, final = 3.48409 3.68942e-11 Force max component initial, final = 2.23709 2.67921e-11 Final line search alpha, max atom move = 1 2.67921e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69392 | 0.69392 | 0.69392 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015342 | 0.015342 | 0.015342 | 0.0 | 2.00 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.12 Other | | 0.05823 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382543 -380.61291 -380.61291 -1709.3659 -2346.9511 -767.43211 -2013.7145 -380.61291 0 1382600 -380.8148 -380.8148 230.74298 82.381323 485.72584 124.12179 -380.8148 0 1382700 -380.82991 -380.82991 -5.4036366 83.355353 -45.56693 -53.999332 -380.82991 0 1382800 -380.8307 -380.8307 3.8842989 16.828777 11.881413 -17.057293 -380.8307 0 1382900 -380.83072 -380.83072 -0.63094652 -1.2703027 -0.16576501 -0.45677184 -380.83072 0 1383000 -380.83072 -380.83072 -0.024220489 0.037255029 -0.064515926 -0.045400569 -380.83072 0 1383100 -380.83072 -380.83072 -2.6064254e-05 -0.00015657599 -8.2010099e-05 0.00016039333 -380.83072 0 1383200 -380.83072 -380.83072 -3.2226253e-07 -4.2310118e-07 -3.743727e-07 -1.6931369e-07 -380.83072 0 1383280 -380.83072 -380.83072 -5.2529082e-09 -8.3393313e-09 -6.1016548e-09 -1.3177387e-09 -380.83072 0 Loop time of 0.686245 on 1 procs for 737 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.61291336 -380.830723211 -380.830723211 Force two-norm initial, final = 4.26454 1.90361e-11 Force max component initial, final = 3.00591 1.0626e-11 Final line search alpha, max atom move = 1 1.0626e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62072 | 0.62072 | 0.62072 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013535 | 0.013535 | 0.013535 | 0.0 | 1.97 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.12 Other | | 0.05105 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383280 -381.20726 -381.20726 -1772.7586 -2354.7667 -874.99477 -2088.5144 -381.20726 0 1383300 -381.39773 -381.39773 1631.1951 559.38514 2324.7356 2009.4645 -381.39773 0 1383400 -381.49095 -381.49095 23.930639 187.47602 48.12795 -163.81205 -381.49095 0 1383500 -381.49148 -381.49148 -0.049131153 1.900097 -4.8156955 2.768205 -381.49148 0 1383600 -381.49149 -381.49149 -0.97051585 -1.1230896 -0.95833423 -0.83012368 -381.49149 0 1383700 -381.49149 -381.49149 -0.0059108288 -0.0099148653 -0.017347851 0.0095302296 -381.49149 0 1383800 -381.49149 -381.49149 -0.00027274643 -8.579393e-05 -0.0017859414 0.001053496 -381.49149 0 1383869 -381.49149 -381.49149 5.7876973e-05 7.7295961e-05 5.4865026e-05 4.1469933e-05 -381.49149 0 Loop time of 0.582518 on 1 procs for 589 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.207259663 -381.491490678 -381.491490678 Force two-norm initial, final = 4.25709 1.31282e-07 Force max component initial, final = 2.99992 9.7712e-08 Final line search alpha, max atom move = 1 9.7712e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50337 | 0.50337 | 0.50337 | 0.0 | 86.41 Neigh | 0.013167 | 0.013167 | 0.013167 | 0.0 | 2.26 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 3.59 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.11 Other | | 0.04427 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383869 -381.84503 -381.84503 -2209.222 -2992.9975 -1293.4017 -2341.2669 -381.84503 0 1383900 -382.78434 -382.78434 -8504.846 -14434.588 -3050.3336 -8029.6166 -382.78434 0 1384000 -384.73151 -384.73151 -761.2027 -958.69272 -286.23163 -1038.6837 -384.73151 0 1384100 -384.81202 -384.81202 -5.9834684 -89.336349 35.922733 35.463211 -384.81202 0 1384200 -384.81333 -384.81333 -2.1129445 -2.2816044 -3.5406932 -0.51653586 -384.81333 0 1384300 -384.81333 -384.81333 -0.12280346 -0.13056875 0.07065052 -0.30849215 -384.81333 0 1384400 -384.81333 -384.81333 -0.17865918 -0.045006002 -0.24134157 -0.24962996 -384.81333 0 1384500 -384.81333 -384.81333 -0.17227864 -0.18372832 -0.015462529 -0.31764506 -384.81333 0 1384600 -384.81333 -384.81333 -0.052188825 -0.074612737 -0.041751037 -0.040202701 -384.81333 0 1384700 -384.81333 -384.81333 -0.008742192 -0.056073133 0.031685228 -0.0018386708 -384.81333 0 1384782 -384.81333 -384.81333 -0.0011994299 -0.0016051313 -0.0024263281 0.0004331696 -384.81333 0 Loop time of 0.875218 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.845030977 -384.813333308 -384.813333308 Force two-norm initial, final = 5.12286 3.78746e-06 Force max component initial, final = 3.78548 2.98172e-06 Final line search alpha, max atom move = 1 2.98172e-06 Iterations, force evaluations = 913 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76851 | 0.76851 | 0.76851 | 0.0 | 87.81 Neigh | 0.026004 | 0.026004 | 0.026004 | 0.0 | 2.97 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 2.02 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.11 Other | | 0.06191 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 15364 ave 15364 max 15364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15364 Ave neighs/atom = 132.448 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384782 -385.02982 -385.02982 -1700.3163 -2265.4229 -1173.8943 -1661.6319 -385.02982 0 1384800 -385.09354 -385.09354 -31.776639 -1.4851395 -62.846861 -30.997916 -385.09354 0 1384900 -385.09808 -385.09808 20.937617 27.053074 10.525987 25.233789 -385.09808 0 1385000 -385.0981 -385.0981 0.15128831 1.1904423 0.014958882 -0.75153628 -385.0981 0 1385100 -385.0981 -385.0981 -0.59211827 -0.48781963 -0.31157859 -0.9769566 -385.0981 0 1385200 -385.0981 -385.0981 0.0096436258 0.0096261904 0.002127529 0.017177158 -385.0981 0 1385300 -385.0981 -385.0981 0.00020557845 0.00026228485 0.00014988625 0.00020456425 -385.0981 0 1385360 -385.0981 -385.0981 9.4182622e-06 4.2956206e-06 1.1076752e-05 1.2882414e-05 -385.0981 0 Loop time of 0.533213 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.029816271 -385.098097363 -385.098097363 Force two-norm initial, final = 3.83341 3.19109e-08 Force max component initial, final = 2.79157 1.58476e-08 Final line search alpha, max atom move = 1 1.58476e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47518 | 0.47518 | 0.47518 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010207 | 0.010207 | 0.010207 | 0.0 | 1.91 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.12 Other | | 0.04707 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15152 ave 15152 max 15152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15152 Ave neighs/atom = 130.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385360 -385.19701 -385.19701 -1291.2065 -1683.5134 -639.48609 -1550.6199 -385.19701 0 1385400 -385.24611 -385.24611 -10.445066 107.29352 -65.187933 -73.440785 -385.24611 0 1385500 -385.24634 -385.24634 1.751027 2.2076204 1.6218925 1.4235681 -385.24634 0 1385600 -385.24634 -385.24634 0.0033865427 0.010239592 0.021178503 -0.021258467 -385.24634 0 1385700 -385.24634 -385.24634 -0.0030695963 0.0053457666 -0.018770263 0.0042157072 -385.24634 0 1385800 -385.24634 -385.24634 1.4953023e-05 -2.103353e-07 2.0671368e-05 2.4398035e-05 -385.24634 0 1385900 -385.24634 -385.24634 -1.8183984e-08 -2.5692625e-08 -4.2984391e-09 -2.4560886e-08 -385.24634 0 1385914 -385.24634 -385.24634 3.9776781e-08 2.4555116e-08 3.32377e-08 6.1537526e-08 -385.24634 0 Loop time of 0.537781 on 1 procs for 554 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.197006947 -385.246342808 -385.246342808 Force two-norm initial, final = 3.00309 9.12645e-11 Force max component initial, final = 2.06976 7.55787e-11 Final line search alpha, max atom move = 1 7.55787e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48788 | 0.48788 | 0.48788 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010078 | 0.010078 | 0.010078 | 0.0 | 1.87 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.12 Other | | 0.03907 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15156 Ave neighs/atom = 130.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385914 -385.3305 -385.3305 -845.03753 -758.94358 -479.6147 -1296.5543 -385.3305 0 1386000 -385.37977 -385.37977 0.97160666 9.3636006 -12.070191 5.62141 -385.37977 0 1386100 -385.37986 -385.37986 0.094932807 0.27905958 0.46830879 -0.46256995 -385.37986 0 1386200 -385.37986 -385.37986 0.011048586 0.075693732 -0.1156458 0.073097824 -385.37986 0 1386288 -385.37986 -385.37986 -0.0012237394 -0.0016647927 -0.0010911474 -0.000915278 -385.37986 0 Loop time of 0.354136 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.330503523 -385.379864841 -385.379864841 Force two-norm initial, final = 2.05298 2.96312e-06 Force max component initial, final = 1.59042 2.03804e-06 Final line search alpha, max atom move = 1 2.03804e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32142 | 0.32142 | 0.32142 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067124 | 0.0067124 | 0.0067124 | 0.0 | 1.90 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.02544 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15132 ave 15132 max 15132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15132 Ave neighs/atom = 130.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386288 -385.504 -385.504 -790.61473 -339.2346 -322.58494 -1710.0246 -385.504 0 1386300 -385.56975 -385.56975 240.90687 501.31194 -75.905841 297.3145 -385.56975 0 1386400 -385.59249 -385.59249 -6.7911013 -8.0076464 -29.857628 17.491971 -385.59249 0 1386500 -385.59268 -385.59268 1.2256088 -1.1002888 1.2542855 3.5228296 -385.59268 0 1386600 -385.59268 -385.59268 0.54152875 1.3455235 0.078234576 0.20082814 -385.59268 0 1386700 -385.59268 -385.59268 -0.015962299 -0.017445867 -0.024515299 -0.0059257297 -385.59268 0 1386800 -385.59268 -385.59268 -9.7246751e-05 -8.6699421e-05 -0.00010268596 -0.00010235487 -385.59268 0 1386850 -385.59268 -385.59268 -7.3068066e-07 -9.4174703e-06 -1.9823384e-07 7.4236622e-06 -385.59268 0 Loop time of 0.519898 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.504003769 -385.592676529 -385.592676529 Force two-norm initial, final = 2.29839 1.48266e-08 Force max component initial, final = 2.09284 1.14683e-08 Final line search alpha, max atom move = 1 1.14683e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47025 | 0.47025 | 0.47025 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010286 | 0.010286 | 0.010286 | 0.0 | 1.98 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.13 Other | | 0.0386 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15168 ave 15168 max 15168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15168 Ave neighs/atom = 130.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386850 -385.81899 -385.81899 -1169.4045 -77.522922 -409.39038 -3021.3001 -385.81899 0 1386900 -386.03988 -386.03988 -37.165705 -7.7722158 -55.478484 -48.246413 -386.03988 0 1387000 -386.04129 -386.04129 3.5970887 8.0423021 0.99458973 1.7543744 -386.04129 0 1387100 -386.04129 -386.04129 0.17043212 0.26528099 0.11535511 0.13066027 -386.04129 0 1387200 -386.04129 -386.04129 -0.0011199187 -0.0011352857 -0.0017750956 -0.00044937474 -386.04129 0 1387300 -386.04129 -386.04129 8.3350272e-09 7.8866665e-09 1.0237292e-08 6.8811233e-09 -386.04129 0 1387318 -386.04129 -386.04129 1.4013355e-08 -9.1001409e-09 5.5231803e-09 4.5617027e-08 -386.04129 0 Loop time of 0.461733 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.818987793 -386.04129261 -386.04129261 Force two-norm initial, final = 3.83281 5.86424e-11 Force max component initial, final = 3.68253 5.57849e-11 Final line search alpha, max atom move = 1 5.57849e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40359 | 0.40359 | 0.40359 | 0.0 | 87.41 Neigh | 0.014986 | 0.014986 | 0.014986 | 0.0 | 3.25 Comm | 0.0091884 | 0.0091884 | 0.0091884 | 0.0 | 1.99 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.11 Other | | 0.03337 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387318 -386.2408 -386.2408 -391.31511 1997.9262 -218.37596 -2953.4956 -386.2408 0 1387400 -386.71988 -386.71988 -55.469226 -64.582247 -203.9869 102.16147 -386.71988 0 1387500 -386.76546 -386.76546 51.589675 -38.058518 112.283 80.544543 -386.76546 0 1387600 -386.76618 -386.76618 0.55976244 0.97170064 3.1501308 -2.4425441 -386.76618 0 1387700 -386.76618 -386.76618 -0.078359469 -0.12987486 -0.030901068 -0.074302484 -386.76618 0 1387800 -386.76618 -386.76618 -0.055127655 -0.053640127 -0.014708212 -0.097034624 -386.76618 0 1387900 -386.76618 -386.76618 -0.0043156954 -0.0077005353 -0.0037488304 -0.0014977207 -386.76618 0 1388000 -386.76618 -386.76618 -0.00068613036 -0.0002444265 -0.00034731249 -0.0014666521 -386.76618 0 1388092 -386.76618 -386.76618 3.8162565e-08 7.5489685e-08 2.3421043e-08 1.5576966e-08 -386.76618 0 Loop time of 0.758369 on 1 procs for 774 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.240797932 -386.766175821 -386.766175821 Force two-norm initial, final = 4.46292 1.08688e-10 Force max component initial, final = 3.57581 8.95899e-11 Final line search alpha, max atom move = 1 8.95899e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68783 | 0.68783 | 0.68783 | 0.0 | 90.70 Neigh | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 0.28 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 1.86 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.12 Other | | 0.05333 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388092 -386.87253 -386.87253 280.84525 2089.6312 398.71303 -1645.8085 -386.87253 0 1388100 -387.25885 -387.25885 -799.18746 -980.64873 1347.0229 -2763.9365 -387.25885 0 1388200 -387.31582 -387.31582 61.695246 63.262757 57.964459 63.858521 -387.31582 0 1388300 -387.31655 -387.31655 0.066331221 0.11944582 0.0014640094 0.078083835 -387.31655 0 1388400 -387.31655 -387.31655 -0.00017083918 -0.00010377306 -0.00012439605 -0.00028434843 -387.31655 0 1388500 -387.31655 -387.31655 -2.2373456e-08 -4.5434733e-08 3.1127248e-09 -2.4798359e-08 -387.31655 0 1388600 -387.31655 -387.31655 -1.6450564e-09 -1.7897911e-09 -1.4955449e-09 -1.6498332e-09 -387.31655 0 1388650 -387.31655 -387.31655 -1.2248362e-09 -6.7619546e-10 -7.329538e-10 -2.2653594e-09 -387.31655 0 Loop time of 0.533942 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.872530231 -387.31655371 -387.31655371 Force two-norm initial, final = 3.62463 3.21681e-12 Force max component initial, final = 2.50177 2.72125e-12 Final line search alpha, max atom move = 1 2.72125e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48263 | 0.48263 | 0.48263 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012728 | 0.012728 | 0.012728 | 0.0 | 2.38 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.11 Other | | 0.0379 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 15708 ave 15708 max 15708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15708 Ave neighs/atom = 135.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388650 -385.91829 -385.91829 2541.2038 3493.5803 761.81988 3368.2112 -385.91829 0 1388700 -386.31182 -386.31182 -130.94477 -192.20853 -13.406545 -187.21923 -386.31182 0 1388800 -386.31334 -386.31334 1.8732242 1.4632644 1.8489948 2.3074135 -386.31334 0 1388900 -386.31334 -386.31334 0.069549722 0.17676527 -0.36939942 0.40128332 -386.31334 0 1389000 -386.31334 -386.31334 0.010078276 0.28445664 -0.51260368 0.25838187 -386.31334 0 1389100 -386.31334 -386.31334 0.16145514 0.062815139 0.23400355 0.18754673 -386.31334 0 1389168 -386.31334 -386.31334 0.03298705 0.0018301773 0.036316486 0.060814487 -386.31334 0 Loop time of 0.495379 on 1 procs for 518 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.918285052 -386.313344787 -386.313344787 Force two-norm initial, final = 6.15643 8.93883e-05 Force max component initial, final = 4.1715 7.24673e-05 Final line search alpha, max atom move = 1 7.24673e-05 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45021 | 0.45021 | 0.45021 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094104 | 0.0094104 | 0.0094104 | 0.0 | 1.90 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.12 Other | | 0.03507 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15812 ave 15812 max 15812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15812 Ave neighs/atom = 136.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389168 -383.58244 -383.58244 6636.1659 7557.3104 2377.9291 9973.2582 -383.58244 0 1389200 -384.39201 -384.39201 1119.458 1246.4593 1123.9044 988.01015 -384.39201 0 1389300 -384.46393 -384.46393 37.937163 -58.474264 -33.141814 205.42757 -384.46393 0 1389400 -384.46454 -384.46454 -3.821583 -4.579151 2.3090579 -9.1946558 -384.46454 0 1389500 -384.46456 -384.46456 -0.42757963 -0.48432318 -0.12736519 -0.67105052 -384.46456 0 1389600 -384.46456 -384.46456 0.0022165857 0.0055543048 0.0016254037 -0.00052995155 -384.46456 0 1389700 -384.46456 -384.46456 2.5033622e-06 4.5475907e-07 3.1518091e-06 3.9035183e-06 -384.46456 0 1389800 -384.46456 -384.46456 2.1736599e-09 2.3070046e-09 2.0979424e-09 2.1160326e-09 -384.46456 0 1389818 -384.46456 -384.46456 -3.4360556e-09 -3.4619537e-09 -2.0867013e-09 -4.7595117e-09 -384.46456 0 Loop time of 0.60702 on 1 procs for 650 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.582436322 -384.46455773 -384.46455773 Force two-norm initial, final = 15.5356 7.9957e-12 Force max component initial, final = 11.9422 5.66372e-12 Final line search alpha, max atom move = 1 5.66372e-12 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55053 | 0.55053 | 0.55053 | 0.0 | 90.69 Neigh | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.07 Comm | 0.011198 | 0.011198 | 0.011198 | 0.0 | 1.84 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.12 Other | | 0.04402 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389818 -382.05678 -382.05678 6000.7774 4445.3022 1810.9262 11746.104 -382.05678 0 1389900 -383.09375 -383.09375 -570.18357 118.94742 -700.40914 -1129.089 -383.09375 0 1390000 -383.23137 -383.23137 53.068845 52.277254 64.567907 42.361373 -383.23137 0 1390100 -383.2372 -383.2372 24.69194 -42.780256 167.96109 -51.105019 -383.2372 0 1390200 -383.23731 -383.23731 0.10320723 -0.14876472 0.34006652 0.11831989 -383.23731 0 1390282 -383.23731 -383.23731 0.024349476 0.039833855 0.017478248 0.015736325 -383.23731 0 Loop time of 0.436656 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.056778776 -383.237309704 -383.237309704 Force two-norm initial, final = 15.6709 6.95446e-05 Force max component initial, final = 14.1967 4.94139e-05 Final line search alpha, max atom move = 1 4.94139e-05 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39648 | 0.39648 | 0.39648 | 0.0 | 90.80 Neigh | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.19 Comm | 0.0080523 | 0.0080523 | 0.0080523 | 0.0 | 1.84 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.11 Other | | 0.03074 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15124 ave 15124 max 15124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15124 Ave neighs/atom = 130.379 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390282 -382.16242 -382.16242 3737.908 1745.7964 882.18308 8585.7445 -382.16242 0 1390300 -382.41647 -382.41647 1114.4435 -436.14851 2559.2879 1220.1911 -382.41647 0 1390400 -382.47415 -382.47415 16.976204 -29.955252 21.183799 59.700066 -382.47415 0 1390500 -382.47496 -382.47496 -0.85576176 -0.42194739 -1.3641905 -0.78114739 -382.47496 0 1390600 -382.47499 -382.47499 -1.5655331 -0.60261237 -2.9654945 -1.1284923 -382.47499 0 1390700 -382.47499 -382.47499 -0.0054041278 -0.00042663225 -0.010037242 -0.0057485094 -382.47499 0 1390772 -382.47499 -382.47499 -0.00032987036 0.00047686054 0.00020874922 -0.0016752208 -382.47499 0 Loop time of 0.474823 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.162420498 -382.47499078 -382.47499078 Force two-norm initial, final = 11.0166 2.19017e-06 Force max component initial, final = 10.5761 2.05826e-06 Final line search alpha, max atom move = 1 2.05826e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40788 | 0.40788 | 0.40788 | 0.0 | 85.90 Neigh | 0.020917 | 0.020917 | 0.020917 | 0.0 | 4.41 Comm | 0.011344 | 0.011344 | 0.011344 | 0.0 | 2.39 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.12 Other | | 0.03401 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15020 ave 15020 max 15020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15020 Ave neighs/atom = 129.483 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390772 -381.8157 -381.8157 3835.2618 2170.8287 1388.1024 7946.8543 -381.8157 0 1390800 -382.0441 -382.0441 -241.75831 -239.08369 -209.80721 -276.38403 -382.0441 0 1390900 -382.09566 -382.09566 66.084733 30.462104 72.661729 95.130365 -382.09566 0 1391000 -382.09622 -382.09622 -2.6939675 -10.635102 2.091362 0.46183771 -382.09622 0 1391100 -382.09624 -382.09624 0.097735612 -0.26878757 0.36832607 0.19366834 -382.09624 0 1391200 -382.09624 -382.09624 -0.0014097199 0.0070243432 -0.007998461 -0.003255042 -382.09624 0 1391300 -382.09624 -382.09624 -0.0025372372 -0.0036530132 -0.0017318973 -0.0022268011 -382.09624 0 1391400 -382.09624 -382.09624 -1.3261736e-06 6.1423262e-06 2.0568918e-07 -1.0326536e-05 -382.09624 0 1391486 -382.09624 -382.09624 -2.6156e-08 4.1877065e-07 1.0995694e-07 -6.0719559e-07 -382.09624 0 Loop time of 0.685383 on 1 procs for 714 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.815700976 -382.096237306 -382.096237306 Force two-norm initial, final = 10.4837 9.33887e-10 Force max component initial, final = 9.8576 7.52378e-10 Final line search alpha, max atom move = 1 7.52378e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60261 | 0.60261 | 0.60261 | 0.0 | 87.92 Neigh | 0.018907 | 0.018907 | 0.018907 | 0.0 | 2.76 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 2.01 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.12 Other | | 0.04913 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 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: 14892 ave 14892 max 14892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14892 Ave neighs/atom = 128.379 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391486 -381.75818 -381.75818 2617.7452 1392.377 954.10675 5506.7518 -381.75818 0 1391500 -381.84062 -381.84062 -563.63861 -689.12882 -315.40169 -686.38531 -381.84062 0 1391600 -381.94216 -381.94216 154.20412 329.22447 -254.75272 388.1406 -381.94216 0 1391700 -381.94394 -381.94394 15.238154 12.082816 44.638051 -11.006405 -381.94394 0 1391800 -381.94397 -381.94397 1.5382651 2.1909604 1.0956673 1.3281678 -381.94397 0 1391900 -381.94397 -381.94397 4.4273531e-05 -5.6205476e-06 7.9436601e-05 5.900454e-05 -381.94397 0 1392000 -381.94397 -381.94397 8.4095132e-07 1.5425937e-07 1.4601617e-06 9.0843293e-07 -381.94397 0 1392082 -381.94397 -381.94397 -4.3125061e-10 -3.6028994e-09 4.0517759e-09 -1.7426283e-09 -381.94397 0 Loop time of 0.559901 on 1 procs for 596 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.758180925 -381.943969326 -381.943969326 Force two-norm initial, final = 7.28544 1.23086e-11 Force max component initial, final = 6.88825 5.10767e-12 Final line search alpha, max atom move = 1 5.10767e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48802 | 0.48802 | 0.48802 | 0.0 | 87.16 Neigh | 0.017281 | 0.017281 | 0.017281 | 0.0 | 3.09 Comm | 0.011503 | 0.011503 | 0.011503 | 0.0 | 2.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.13 Other | | 0.04223 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14980 ave 14980 max 14980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14980 Ave neighs/atom = 129.138 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392082 -381.72741 -381.72741 2169.1106 2174.913 757.20381 3575.2148 -381.72741 0 1392100 -381.77618 -381.77618 -78.416828 -40.790146 -380.65074 186.1904 -381.77618 0 1392200 -381.79547 -381.79547 66.1968 53.179672 51.343526 94.067201 -381.79547 0 1392300 -381.79593 -381.79593 0.36340009 -16.553521 6.447208 11.196514 -381.79593 0 1392400 -381.79595 -381.79595 -0.27256297 -0.045972689 -0.36857218 -0.40314404 -381.79595 0 1392500 -381.79595 -381.79595 -0.074702367 -0.12883424 -0.042233438 -0.053039423 -381.79595 0 1392600 -381.79595 -381.79595 -0.00029923519 0.00077462684 0.00058835026 -0.0022606827 -381.79595 0 1392700 -381.79595 -381.79595 -4.7840465e-05 -0.00013373882 -3.363149e-05 2.3848912e-05 -381.79595 0 1392800 -381.79595 -381.79595 -2.4297331e-05 -2.5453961e-05 -2.3539643e-05 -2.3898391e-05 -381.79595 0 1392900 -381.79595 -381.79595 2.2727588e-10 -1.041424e-08 1.3488258e-09 9.7472418e-09 -381.79595 0 1392916 -381.79595 -381.79595 -1.5112087e-08 -2.217759e-08 -8.936034e-09 -1.4222635e-08 -381.79595 0 Loop time of 0.782619 on 1 procs for 834 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.727406584 -381.795950072 -381.795950072 Force two-norm initial, final = 5.41561 3.78132e-11 Force max component initial, final = 4.50768 2.80636e-11 Final line search alpha, max atom move = 1 2.80636e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70458 | 0.70458 | 0.70458 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015519 | 0.015519 | 0.015519 | 0.0 | 1.98 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.12 Other | | 0.06143 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392916 -381.45235 -381.45235 1991.7195 2430.4361 926.89428 2617.8282 -381.45235 0 1393000 -381.53083 -381.53083 -43.98872 -76.75508 -17.849228 -37.361852 -381.53083 0 1393100 -381.53242 -381.53242 -8.6580655 -20.026073 1.0668647 -7.0149886 -381.53242 0 1393200 -381.53242 -381.53242 0.010344761 0.023067341 0.0053303559 0.0026365871 -381.53242 0 1393300 -381.53242 -381.53242 -4.2021153e-06 -4.5870135e-06 -2.4950454e-06 -5.5242871e-06 -381.53242 0 1393394 -381.53242 -381.53242 3.923816e-09 1.7209476e-08 7.4717509e-10 -6.1852026e-09 -381.53242 0 Loop time of 0.423414 on 1 procs for 478 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.452345026 -381.532420747 -381.532420747 Force two-norm initial, final = 4.71883 2.70587e-11 Force max component initial, final = 3.31707 2.18762e-11 Final line search alpha, max atom move = 1 2.18762e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38255 | 0.38255 | 0.38255 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083308 | 0.0083308 | 0.0083308 | 0.0 | 1.97 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.13 Other | | 0.03192 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393394 -380.94459 -380.94459 1876.557 2557.0705 908.23723 2164.3633 -380.94459 0 1393400 -381.01958 -381.01958 -79.631458 541.624 -135.75311 -644.76526 -381.01958 0 1393500 -381.06075 -381.06075 -25.885591 -17.944608 -60.418255 0.70609018 -381.06075 0 1393600 -381.06184 -381.06184 -3.9046657 0.31558959 -12.468293 0.4387064 -381.06184 0 1393700 -381.06184 -381.06184 0.041920512 0.068207954 0.016384423 0.041169159 -381.06184 0 1393800 -381.06184 -381.06184 -0.00033425801 -0.00036742904 -0.00031800319 -0.00031734179 -381.06184 0 1393900 -381.06184 -381.06184 -4.5327503e-08 -1.242228e-07 -9.4931484e-09 -2.2665588e-09 -381.06184 0 1394000 -381.06184 -381.06184 2.4223675e-09 5.5071688e-10 4.0090275e-09 2.7073582e-09 -381.06184 0 1394040 -381.06184 -381.06184 2.2030322e-09 7.9455551e-09 5.2074971e-09 -6.5439554e-09 -381.06184 0 Loop time of 0.595398 on 1 procs for 646 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.944593493 -381.061843398 -381.061843398 Force two-norm initial, final = 4.54933 1.49758e-11 Force max component initial, final = 3.25421 1.01418e-11 Final line search alpha, max atom move = 1 1.01418e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53636 | 0.53636 | 0.53636 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011715 | 0.011715 | 0.011715 | 0.0 | 1.97 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.13 Other | | 0.04644 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394040 -380.31656 -380.31656 2493.9883 3327.4076 1360.5347 2794.0226 -380.31656 0 1394100 -380.5213 -380.5213 13.834418 30.906975 -22.175175 32.771453 -380.5213 0 1394200 -380.52698 -380.52698 -39.770434 -82.760726 -23.76617 -12.784406 -380.52698 0 1394300 -380.52709 -380.52709 0.0026364136 -0.54498496 0.025888222 0.52700597 -380.52709 0 1394400 -380.52709 -380.52709 -0.00017617323 0.001041539 -0.00091771392 -0.0006523448 -380.52709 0 1394500 -380.52709 -380.52709 1.6955396e-07 2.1953155e-09 2.4692861e-07 2.5953795e-07 -380.52709 0 1394600 -380.52709 -380.52709 2.53285e-08 1.8613617e-08 2.8273664e-08 2.909822e-08 -380.52709 0 1394605 -380.52709 -380.52709 -2.2006803e-08 -3.0579418e-08 -2.8274307e-08 -7.166683e-09 -380.52709 0 Loop time of 0.51689 on 1 procs for 565 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.316564157 -380.527089142 -380.527089142 Force two-norm initial, final = 6.08195 5.48812e-11 Force max component initial, final = 4.25148 3.92087e-11 Final line search alpha, max atom move = 1 3.92087e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46607 | 0.46607 | 0.46607 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010354 | 0.010354 | 0.010354 | 0.0 | 2.00 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.12 Other | | 0.03974 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394605 -379.82889 -379.82889 1734.448 1820.1788 1009.838 2373.3271 -379.82889 0 1394700 -380.02779 -380.02779 -1.6599495 5.8337502 -5.3570675 -5.4565313 -380.02779 0 1394800 -380.02961 -380.02961 -0.78495988 -1.1860605 -2.4234 1.2545809 -380.02961 0 1394900 -380.02962 -380.02962 -0.53762702 0.083991283 -0.46709452 -1.2297778 -380.02962 0 1395000 -380.02962 -380.02962 -0.00023135273 0.00029150636 -0.0029599013 0.0019743368 -380.02962 0 1395100 -380.02962 -380.02962 -3.1792387e-05 -3.6590623e-05 -2.8047412e-05 -3.0739125e-05 -380.02962 0 1395200 -380.02962 -380.02962 -6.0875057e-09 -4.7601335e-09 -7.0719906e-09 -6.4303929e-09 -380.02962 0 1395228 -380.02962 -380.02962 -1.2163792e-09 -2.1309522e-09 -2.7652883e-09 1.2471028e-09 -380.02962 0 Loop time of 0.575843 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.828890526 -380.029619205 -380.029619205 Force two-norm initial, final = 4.52596 5.51083e-12 Force max component initial, final = 3.04719 3.56103e-12 Final line search alpha, max atom move = 1 3.56103e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51956 | 0.51956 | 0.51956 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 2.08 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.12 Other | | 0.04354 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395228 -379.46958 -379.46958 1697.5486 1785.1702 782.70701 2524.7687 -379.46958 0 1395300 -379.67435 -379.67435 -30.33705 -25.70078 -5.2405645 -60.069807 -379.67435 0 1395400 -379.6817 -379.6817 -0.79782887 -1.1031467 -1.4793505 0.18901053 -379.6817 0 1395500 -379.68171 -379.68171 0.090524363 0.22527407 -0.0906789 0.13697792 -379.68171 0 1395600 -379.68171 -379.68171 0.00020444744 0.001634222 -0.0060453412 0.0050244614 -379.68171 0 1395700 -379.68171 -379.68171 4.5904173e-09 -2.1276624e-08 2.9144902e-08 5.902974e-09 -379.68171 0 1395800 -379.68171 -379.68171 6.4185541e-09 1.7414487e-08 5.8537976e-09 -4.0126224e-09 -379.68171 0 1395814 -379.68171 -379.68171 -5.0432433e-09 -9.9954395e-09 -6.112272e-09 9.7798158e-10 -379.68171 0 Loop time of 0.555392 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.469576982 -379.681706679 -379.681706679 Force two-norm initial, final = 4.65907 1.55411e-11 Force max component initial, final = 3.25213 1.28941e-11 Final line search alpha, max atom move = 1 1.28941e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50255 | 0.50255 | 0.50255 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 1.95 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.12 Other | | 0.04121 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395814 -379.33957 -379.33957 497.09946 24.880933 336.82354 1129.5939 -379.33957 0 1395900 -379.543 -379.543 208.39581 -68.147771 441.05282 252.2824 -379.543 0 1396000 -379.54609 -379.54609 3.0505541 14.612584 2.4588002 -7.9197218 -379.54609 0 1396100 -379.5461 -379.5461 0.17911349 0.18434073 0.057786541 0.2952132 -379.5461 0 1396200 -379.5461 -379.5461 0.00077817428 -0.0065243946 0.0028308254 0.006028092 -379.5461 0 1396207 -379.5461 -379.5461 -4.8915307e-06 8.7504235e-05 -0.00036643828 0.00026425945 -379.5461 0 Loop time of 0.359453 on 1 procs for 393 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.33957358 -379.546099756 -379.546099756 Force two-norm initial, final = 2.52897 8.50022e-07 Force max component initial, final = 1.4584 4.72939e-07 Final line search alpha, max atom move = 1 4.72939e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32576 | 0.32576 | 0.32576 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069296 | 0.0069296 | 0.0069296 | 0.0 | 1.93 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.11 Other | | 0.02629 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396207 -379.46922 -379.46922 -334.45043 -707.89473 -131.30244 -164.15412 -379.46922 0 1396300 -379.63647 -379.63647 -4.2193388 58.813263 -38.48715 -32.984129 -379.63647 0 1396400 -379.63751 -379.63751 -5.6060742 -6.9169691 -0.19917302 -9.7020804 -379.63751 0 1396500 -379.63757 -379.63757 -7.5856241 -12.718497 -3.971743 -6.0666317 -379.63757 0 1396600 -379.63757 -379.63757 -0.095850758 -0.40276549 0.01968741 0.095525803 -379.63757 0 1396683 -379.63757 -379.63757 -0.070583608 -0.080671035 -0.054538656 -0.076541134 -379.63757 0 Loop time of 0.427771 on 1 procs for 476 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.469215303 -379.637572412 -379.637572412 Force two-norm initial, final = 2.09128 0.000175629 Force max component initial, final = 0.913451 0.000104034 Final line search alpha, max atom move = 1 0.000104034 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38143 | 0.38143 | 0.38143 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088468 | 0.0088468 | 0.0088468 | 0.0 | 2.07 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.12 Other | | 0.03691 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396683 -379.69672 -379.69672 -1002.1237 -1602.3351 -362.84602 -1041.1899 -379.69672 0 1396700 -379.86253 -379.86253 -848.54648 -897.95059 -1047.7302 -599.95867 -379.86253 0 1396800 -379.87038 -379.87038 -14.723319 -25.655501 -16.067532 -2.4469253 -379.87038 0 1396900 -379.87039 -379.87039 -0.13962645 1.5408445 1.0628128 -3.0225367 -379.87039 0 1397000 -379.87039 -379.87039 0.31098115 -0.39903931 0.67493182 0.65705095 -379.87039 0 1397100 -379.87039 -379.87039 0.010035471 0.011891779 0.0068335806 0.011381053 -379.87039 0 1397200 -379.87039 -379.87039 1.0259705e-05 1.4773455e-05 1.0226008e-05 5.7796509e-06 -379.87039 0 1397300 -379.87039 -379.87039 1.9534141e-08 9.3194153e-09 2.1335851e-08 2.7947155e-08 -379.87039 0 1397354 -379.87039 -379.87039 2.321462e-09 1.0183677e-09 4.2508965e-09 1.6951218e-09 -379.87039 0 Loop time of 0.619486 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.696723899 -379.870394296 -379.870394296 Force two-norm initial, final = 3.03087 6.88436e-12 Force max component initial, final = 2.0659 5.46726e-12 Final line search alpha, max atom move = 1 5.46726e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56033 | 0.56033 | 0.56033 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012175 | 0.012175 | 0.012175 | 0.0 | 1.97 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.12 Other | | 0.04612 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397354 -380.10767 -380.10767 -1438.575 -1914.3436 -583.0794 -1818.3019 -380.10767 0 1397400 -380.27633 -380.27633 -188.77327 -215.76205 -410.13533 59.57757 -380.27633 0 1397500 -380.28118 -380.28118 -2.3733439 7.7481129 -13.19012 -1.6780244 -380.28118 0 1397600 -380.28119 -380.28119 -0.093864367 -0.10468075 -0.12587788 -0.051034469 -380.28119 0 1397673 -380.2812 -380.2812 -0.00076559634 0.0031044751 -0.005171305 -0.0002299592 -380.2812 0 Loop time of 0.296256 on 1 procs for 319 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.107668116 -380.281195179 -380.281195179 Force two-norm initial, final = 3.77523 1.1902e-05 Force max component initial, final = 2.46247 6.62427e-06 Final line search alpha, max atom move = 1 6.62427e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26857 | 0.26857 | 0.26857 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057526 | 0.0057526 | 0.0057526 | 0.0 | 1.94 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.11 Other | | 0.02156 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397673 -380.59519 -380.59519 -1995.3212 -2615.0899 -1025.3539 -2345.5199 -380.59519 0 1397700 -380.78544 -380.78544 -476.33886 -679.98333 -648.15446 -100.8788 -380.78544 0 1397800 -380.80851 -380.80851 110.36654 249.6974 42.223163 39.179045 -380.80851 0 1397900 -380.80925 -380.80925 -7.7804642 -4.3791199 -6.6250993 -12.337173 -380.80925 0 1398000 -380.80928 -380.80928 -0.029297567 0.45296837 0.046913919 -0.58777499 -380.80928 0 1398100 -380.80928 -380.80928 -0.0052895315 -0.005533638 -0.001439229 -0.0088957275 -380.80928 0 1398200 -380.80928 -380.80928 -8.0742971e-05 -0.00012074709 -4.7093757e-05 -7.4388068e-05 -380.80928 0 1398300 -380.80928 -380.80928 -8.8787919e-07 1.4353904e-06 -1.8427178e-07 -3.9147562e-06 -380.80928 0 1398394 -380.80928 -380.80928 1.5926438e-08 -9.608621e-09 -4.9706687e-09 6.2358603e-08 -380.80928 0 Loop time of 0.672202 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.59518594 -380.809282962 -380.809282962 Force two-norm initial, final = 4.86144 8.17592e-11 Force max component initial, final = 3.35004 7.98136e-11 Final line search alpha, max atom move = 1 7.98136e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6095 | 0.6095 | 0.6095 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012965 | 0.012965 | 0.012965 | 0.0 | 1.93 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.12 Other | | 0.04882 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398394 -381.19315 -381.19315 -1688.8663 -1900.5847 -1029.5463 -2136.4677 -381.19315 0 1398400 -381.3061 -381.3061 101.36747 103.56665 230.12889 -29.59312 -381.3061 0 1398500 -381.45478 -381.45478 266.50861 337.63797 453.47262 8.415249 -381.45478 0 1398600 -381.46108 -381.46108 -1.2518628 2.2881793 -8.5255024 2.4817347 -381.46108 0 1398700 -381.46108 -381.46108 0.0059451226 -0.0080047892 0.022787107 0.0030530499 -381.46108 0 1398800 -381.46108 -381.46108 -1.3897186e-07 3.4133272e-08 -9.0067672e-07 4.4962787e-07 -381.46108 0 1398837 -381.46108 -381.46108 -3.2982973e-08 -5.6650193e-08 -1.184828e-08 -3.0450446e-08 -381.46108 0 Loop time of 0.411096 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.193146806 -381.461081128 -381.461081128 Force two-norm initial, final = 3.9927 8.48619e-11 Force max component initial, final = 2.7217 7.15883e-11 Final line search alpha, max atom move = 1 7.15883e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36322 | 0.36322 | 0.36322 | 0.0 | 88.35 Neigh | 0.0079715 | 0.0079715 | 0.0079715 | 0.0 | 1.94 Comm | 0.0084229 | 0.0084229 | 0.0084229 | 0.0 | 2.05 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.12 Other | | 0.03089 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14864 Ave neighs/atom = 128.138 Neighbor list builds = 20 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398837 -381.83087 -381.83087 -2093.3384 -2470.1144 -1335.7829 -2474.118 -381.83087 0 1398900 -383.5584 -383.5584 -914.54376 -1678.7839 -178.65577 -886.19162 -383.5584 0 1399000 -384.6842 -384.6842 -241.17958 185.65666 -612.30988 -296.88554 -384.6842 0 1399100 -384.69029 -384.69029 1.3683078 -0.068570862 3.8981359 0.27535827 -384.69029 0 1399200 -384.69031 -384.69031 0.3563943 0.25469801 0.30590144 0.50858346 -384.69031 0 1399300 -384.69031 -384.69031 0.00093748794 0.0037415838 -0.0013780823 0.00044896231 -384.69031 0 1399400 -384.69031 -384.69031 1.7316584e-06 -1.3316208e-05 -8.1704065e-06 2.668159e-05 -384.69031 0 1399455 -384.69031 -384.69031 1.2157678e-06 1.7601258e-06 1.3616848e-06 5.2549281e-07 -384.69031 0 Loop time of 0.610718 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.83086586 -384.690313887 -384.690313887 Force two-norm initial, final = 4.80215 3.68363e-09 Force max component initial, final = 3.12931 2.1715e-09 Final line search alpha, max atom move = 1 2.1715e-09 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53561 | 0.53561 | 0.53561 | 0.0 | 87.70 Neigh | 0.018509 | 0.018509 | 0.018509 | 0.0 | 3.03 Comm | 0.012548 | 0.012548 | 0.012548 | 0.0 | 2.05 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.11 Other | | 0.04326 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 15200 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15200 Ave neighs/atom = 131.034 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399455 -384.99839 -384.99839 -2068.2597 -2843.4854 -1369.0458 -1992.2479 -384.99839 0 1399500 -385.10796 -385.10796 -192.24622 -305.23061 -185.66551 -85.842542 -385.10796 0 1399600 -385.11131 -385.11131 8.2935896 -7.2813683 0.68044662 31.48169 -385.11131 0 1399700 -385.11143 -385.11143 -0.3090967 -1.9188139 -0.71019004 1.7017139 -385.11143 0 1399800 -385.11143 -385.11143 -0.0010040785 0.0060751695 -0.0086848899 -0.00040251493 -385.11143 0 1399900 -385.11143 -385.11143 5.8166545e-10 -2.8821136e-10 -3.2061284e-09 5.2393361e-09 -385.11143 0 1399918 -385.11143 -385.11143 3.1181554e-09 2.6121709e-09 1.4825452e-09 5.25975e-09 -385.11143 0 Loop time of 0.435391 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.998389499 -385.111434063 -385.111434063 Force two-norm initial, final = 4.6926 1.02148e-11 Force max component initial, final = 3.50641 6.47373e-12 Final line search alpha, max atom move = 1 6.47373e-12 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39456 | 0.39456 | 0.39456 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083809 | 0.0083809 | 0.0083809 | 0.0 | 1.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.03184 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15196 ave 15196 max 15196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15196 Ave neighs/atom = 131 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399918 -385.26671 -385.26671 -1675.1824 -2284.9644 -900.15635 -1840.4264 -385.26671 0 1400000 -385.32973 -385.32973 88.204942 136.93836 20.225978 107.45049 -385.32973 0 1400100 -385.32999 -385.32999 1.252717 1.3634928 1.3094199 1.0852384 -385.32999 0 1400200 -385.32999 -385.32999 -0.14820333 -0.29135959 -0.32601994 0.17276954 -385.32999 0 1400300 -385.32999 -385.32999 -0.0023544874 0.007888719 -0.016380856 0.0014286745 -385.32999 0 1400400 -385.32999 -385.32999 -2.3076903e-07 -6.2024755e-07 6.7149978e-07 -7.4355932e-07 -385.32999 0 1400500 -385.32999 -385.32999 4.215315e-08 7.386072e-08 2.5527414e-08 2.7071317e-08 -385.32999 0 1400586 -385.32999 -385.32999 3.9286693e-10 2.521834e-09 -4.8774333e-09 3.5342001e-09 -385.32999 0 Loop time of 0.637038 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.26670701 -385.329992973 -385.329992973 Force two-norm initial, final = 3.84253 8.57609e-12 Force max component initial, final = 2.80848 5.97702e-12 Final line search alpha, max atom move = 1 5.97702e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57818 | 0.57818 | 0.57818 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012359 | 0.012359 | 0.012359 | 0.0 | 1.94 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.11 Other | | 0.04565 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400586 -385.41966 -385.41966 -1000.8423 -1195.7367 -356.20512 -1450.5852 -385.41966 0 1400600 -385.46658 -385.46658 66.403207 164.10354 -99.791037 134.89711 -385.46658 0 1400700 -385.4733 -385.4733 3.103321 5.7092991 3.8961528 -0.29548878 -385.4733 0 1400800 -385.47332 -385.47332 -0.058398153 -0.11726473 -0.12151221 0.063582486 -385.47332 0 1400892 -385.47332 -385.47332 -0.005451705 -0.0043086107 -0.0038540836 -0.0081924206 -385.47332 0 Loop time of 0.29399 on 1 procs for 306 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.419656139 -385.473319843 -385.473319843 Force two-norm initial, final = 2.4521 1.22857e-05 Force max component initial, final = 1.7778 1.00383e-05 Final line search alpha, max atom move = 1 1.00383e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26741 | 0.26741 | 0.26741 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055642 | 0.0055642 | 0.0055642 | 0.0 | 1.89 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.11 Other | | 0.02064 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 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: 15180 ave 15180 max 15180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15180 Ave neighs/atom = 130.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400892 -385.57779 -385.57779 -954.35136 -939.31111 -378.80243 -1544.9405 -385.57779 0 1400900 -385.63462 -385.63462 178.74376 -5.8657234 461.67799 80.419024 -385.63462 0 1401000 -385.6628 -385.6628 -59.963248 -71.666808 -50.091593 -58.131343 -385.6628 0 1401100 -385.663 -385.663 -0.78171494 2.690101 -2.1635964 -2.8716494 -385.663 0 1401200 -385.663 -385.663 0.2602555 0.33529143 0.22266731 0.22280776 -385.663 0 1401300 -385.663 -385.663 0.00024133385 -0.0070302799 0.0019594013 0.0057948801 -385.663 0 1401400 -385.663 -385.663 -2.3453781e-07 -2.5796835e-08 -4.2611111e-07 -2.5170548e-07 -385.663 0 1401500 -385.663 -385.663 -1.9778073e-09 2.6987445e-09 -2.1248327e-09 -6.5073337e-09 -385.663 0 1401503 -385.663 -385.663 -3.4493071e-10 -2.7795326e-09 -2.0499739e-09 3.7947144e-09 -385.663 0 Loop time of 0.562689 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.57779272 -385.662998992 -385.662998992 Force two-norm initial, final = 2.39142 6.55736e-12 Force max component initial, final = 1.88911 4.64282e-12 Final line search alpha, max atom move = 1 4.64282e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50855 | 0.50855 | 0.50855 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010908 | 0.010908 | 0.010908 | 0.0 | 1.94 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.12 Other | | 0.04241 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15216 ave 15216 max 15216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15216 Ave neighs/atom = 131.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401503 -385.85342 -385.85342 -1032.0992 -179.07474 -346.24834 -2570.9744 -385.85342 0 1401600 -386.0943 -386.0943 71.116734 -53.402391 200.72893 66.023657 -386.0943 0 1401700 -386.09534 -386.09534 -8.218111 -15.531421 -8.8766646 -0.24624757 -386.09534 0 1401800 -386.09534 -386.09534 -0.025907462 -0.060529288 0.017110792 -0.03430389 -386.09534 0 1401879 -386.09534 -386.09534 0.0044944236 0.027642437 -0.01551251 0.0013533436 -386.09534 0 Loop time of 0.377583 on 1 procs for 376 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.853421006 -386.095342479 -386.095342479 Force two-norm initial, final = 3.2985 3.90839e-05 Force max component initial, final = 3.13213 3.33641e-05 Final line search alpha, max atom move = 1 3.33641e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33196 | 0.33196 | 0.33196 | 0.0 | 87.92 Neigh | 0.011208 | 0.011208 | 0.011208 | 0.0 | 2.97 Comm | 0.0078537 | 0.0078537 | 0.0078537 | 0.0 | 2.08 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.13 Other | | 0.02602 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15468 ave 15468 max 15468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15468 Ave neighs/atom = 133.345 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401879 -386.41648 -386.41648 -745.97203 880.32213 -322.20606 -2796.0322 -386.41648 0 1401900 -386.73628 -386.73628 -823.55259 -835.81116 -762.36437 -872.48222 -386.73628 0 1402000 -386.88501 -386.88501 -27.147932 -25.409795 -29.210321 -26.823682 -386.88501 0 1402100 -386.88875 -386.88875 2.7599008 1.046006 13.727684 -6.4939875 -386.88875 0 1402200 -386.88875 -386.88875 0.70266388 -0.70552293 2.5410841 0.27243047 -386.88875 0 1402300 -386.88875 -386.88875 -0.048971577 -0.15396051 -0.047965241 0.055011017 -386.88875 0 1402400 -386.88875 -386.88875 -0.050520453 -0.087013905 -0.022294825 -0.042252628 -386.88875 0 1402500 -386.88875 -386.88875 -0.012633324 -0.019740851 -0.0065904249 -0.011568696 -386.88875 0 1402534 -386.88875 -386.88875 -0.034818877 -0.070416215 -0.03280749 -0.0012329263 -386.88875 0 Loop time of 0.625563 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.416475634 -386.888751873 -386.888751873 Force two-norm initial, final = 3.75723 9.86069e-05 Force max component initial, final = 3.38129 8.37873e-05 Final line search alpha, max atom move = 1 8.37873e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56604 | 0.56604 | 0.56604 | 0.0 | 90.49 Neigh | 0.0020826 | 0.0020826 | 0.0020826 | 0.0 | 0.33 Comm | 0.011931 | 0.011931 | 0.011931 | 0.0 | 1.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.12 Other | | 0.0446 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15708 ave 15708 max 15708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15708 Ave neighs/atom = 135.414 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402534 -387.29735 -387.29735 -913.84762 812.11203 -221.1025 -3332.5524 -387.29735 0 1402600 -387.81639 -387.81639 -45.0783 63.388699 -76.535633 -122.08796 -387.81639 0 1402700 -387.8241 -387.8241 0.50939528 3.320166 3.6667257 -5.4587059 -387.8241 0 1402800 -387.82415 -387.82415 -0.084970418 -0.14720569 -0.043427185 -0.064278378 -387.82415 0 1402840 -387.82415 -387.82415 0.0022879673 0.0016702686 -0.0062100667 0.0114037 -387.82415 0 Loop time of 0.298885 on 1 procs for 306 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.29735349 -387.824149029 -387.824149029 Force two-norm initial, final = 4.44754 1.69465e-05 Force max component initial, final = 3.98887 1.36921e-05 Final line search alpha, max atom move = 1 1.36921e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27024 | 0.27024 | 0.27024 | 0.0 | 90.41 Neigh | 0.0021818 | 0.0021818 | 0.0021818 | 0.0 | 0.73 Comm | 0.0054591 | 0.0054591 | 0.0054591 | 0.0 | 1.83 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.11 Other | | 0.02063 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15900 ave 15900 max 15900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15900 Ave neighs/atom = 137.069 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402840 -387.13452 -387.13452 1347.3361 1939.9512 769.0409 1333.0162 -387.13452 0 1402900 -387.36638 -387.36638 -15.981433 -0.50035321 -40.333136 -7.1108105 -387.36638 0 1403000 -387.36653 -387.36653 -0.058825432 -0.01557048 -0.86083103 0.69992522 -387.36653 0 1403100 -387.36653 -387.36653 -0.035576682 -0.03966082 -0.018221035 -0.048848193 -387.36653 0 1403200 -387.36653 -387.36653 -1.0171775e-06 5.6497718e-06 -9.9449596e-06 1.2436552e-06 -387.36653 0 1403300 -387.36653 -387.36653 -2.524791e-08 -2.8197653e-08 -1.1765683e-08 -3.5780394e-08 -387.36653 0 1403378 -387.36653 -387.36653 -1.8356978e-09 -2.5414902e-09 -1.6002915e-09 -1.3653116e-09 -387.36653 0 Loop time of 0.507493 on 1 procs for 538 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.134519299 -387.366531164 -387.366531164 Force two-norm initial, final = 3.32498 4.1202e-12 Force max component initial, final = 2.31204 3.03448e-12 Final line search alpha, max atom move = 1 3.03448e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46096 | 0.46096 | 0.46096 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00951 | 0.00951 | 0.00951 | 0.0 | 1.87 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.0363 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403378 -385.10721 -385.10721 5180.4317 6603.0831 2469.5534 6468.6585 -385.10721 0 1403400 -385.70263 -385.70263 -104.62225 -138.82149 -89.559788 -85.48546 -385.70263 0 1403500 -385.74009 -385.74009 -23.133266 -46.303965 -102.46042 79.364582 -385.74009 0 1403600 -385.74018 -385.74018 0.15604772 -0.36342692 0.75747966 0.074090433 -385.74018 0 1403700 -385.74019 -385.74019 0.17777343 0.40526186 0.13127762 -0.0032191837 -385.74019 0 1403800 -385.74019 -385.74019 -0.0057799033 0.011204844 -0.015791232 -0.012753323 -385.74019 0 1403859 -385.74019 -385.74019 0.00010700006 0.0010073313 -0.00041331186 -0.00027301924 -385.74019 0 Loop time of 0.468286 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.107212347 -385.740185048 -385.740185048 Force two-norm initial, final = 11.6926 1.35442e-06 Force max component initial, final = 7.87905 1.21175e-06 Final line search alpha, max atom move = 1 1.21175e-06 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41624 | 0.41624 | 0.41624 | 0.0 | 88.89 Neigh | 0.0093627 | 0.0093627 | 0.0093627 | 0.0 | 2.00 Comm | 0.0092134 | 0.0092134 | 0.0092134 | 0.0 | 1.97 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.11 Other | | 0.03286 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403859 -383.0504 -383.0504 6521.6501 6253.4067 2902.9575 10408.586 -383.0504 0 1403900 -384.04087 -384.04087 453.3866 1306.0033 259.75384 -205.59733 -384.04087 0 1404000 -384.11676 -384.11676 13.206082 22.832473 16.650654 0.13512002 -384.11676 0 1404100 -384.11742 -384.11742 -17.654157 -0.014283453 -22.571524 -30.376664 -384.11742 0 1404200 -384.11746 -384.11746 1.4074114 0.96298107 2.776235 0.48301817 -384.11746 0 1404300 -384.11746 -384.11746 -0.19639934 -0.17973351 -0.24972167 -0.15974284 -384.11746 0 1404400 -384.11746 -384.11746 -0.0180422 -0.03462593 -0.0032254696 -0.016275201 -384.11746 0 1404500 -384.11746 -384.11746 -2.3149189e-05 -7.0008601e-05 1.3521759e-05 -1.2960725e-05 -384.11746 0 1404582 -384.11746 -384.11746 7.6841563e-05 5.4020838e-06 8.3619406e-05 0.0001415032 -384.11746 0 Loop time of 0.677752 on 1 procs for 723 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.050400559 -384.117464501 -384.117464501 Force two-norm initial, final = 15.3224 1.97538e-07 Force max component initial, final = 12.4987 1.68734e-07 Final line search alpha, max atom move = 1 1.68734e-07 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61269 | 0.61269 | 0.61269 | 0.0 | 90.40 Neigh | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 0.31 Comm | 0.012904 | 0.012904 | 0.012904 | 0.0 | 1.90 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.11 Other | | 0.04916 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 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: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404582 -382.45803 -382.45803 4914.0219 2691.166 2249.7149 9801.1847 -382.45803 0 1404600 -382.92402 -382.92402 2440.8257 2319.7998 2595.7686 2406.9086 -382.92402 0 1404700 -383.14988 -383.14988 556.3797 1135.0723 338.27078 195.79601 -383.14988 0 1404800 -383.22465 -383.22465 -42.417702 81.030563 -153.93529 -54.348375 -383.22465 0 1404900 -383.22569 -383.22569 7.5866848 39.300389 -17.786288 1.2459526 -383.22569 0 1405000 -383.22574 -383.22574 2.4324251 5.9967115 3.3808122 -2.0802484 -383.22574 0 1405100 -383.22574 -383.22574 0.55753903 0.65215062 1.1075207 -0.087054174 -383.22574 0 1405200 -383.22574 -383.22574 0.30719002 0.4727694 0.6995362 -0.25073552 -383.22574 0 1405300 -383.22574 -383.22574 -0.17485751 -0.20164755 -0.18986743 -0.13305756 -383.22574 0 1405400 -383.22574 -383.22574 0.0014020552 0.0021930977 0.00026793532 0.0017451324 -383.22574 0 1405500 -383.22574 -383.22574 1.3294734e-05 5.825357e-06 3.1487936e-05 2.5709079e-06 -383.22574 0 1405600 -383.22574 -383.22574 -1.5853976e-08 -8.9574853e-08 -2.2295648e-08 6.4308574e-08 -383.22574 0 1405683 -383.22574 -383.22574 -4.8409918e-09 -5.4106567e-09 -1.6595968e-09 -7.4527219e-09 -383.22574 0 Loop time of 1.07918 on 1 procs for 1101 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.458030734 -383.225742612 -383.225742612 Force two-norm initial, final = 12.8926 1.16329e-11 Force max component initial, final = 11.9205 9.03286e-12 Final line search alpha, max atom move = 1 9.03286e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94869 | 0.94869 | 0.94869 | 0.0 | 87.91 Neigh | 0.032363 | 0.032363 | 0.032363 | 0.0 | 3.00 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 1.98 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.11 Other | | 0.07543 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15056 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 129.793 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405683 -382.39297 -382.39297 3929.6537 2779.1517 1258.3307 7751.4787 -382.39297 0 1405700 -382.60253 -382.60253 -1054.4369 -457.71709 -1503.4804 -1202.1133 -382.60253 0 1405800 -382.68796 -382.68796 14.155833 -33.012051 149.52828 -74.048733 -382.68796 0 1405900 -382.68848 -382.68848 -0.60046134 -1.2538988 0.8057042 -1.3531894 -382.68848 0 1406000 -382.68849 -382.68849 -0.1444517 -0.21159149 -0.081662812 -0.1401008 -382.68849 0 1406100 -382.68849 -382.68849 -7.2255525e-05 -0.00016033007 -6.1109938e-05 4.6734325e-06 -382.68849 0 1406200 -382.68849 -382.68849 4.998272e-09 1.7660812e-08 -4.3797295e-08 4.11313e-08 -382.68849 0 1406255 -382.68849 -382.68849 -1.1583582e-09 1.6492443e-09 2.5762888e-09 -7.7006076e-09 -382.68849 0 Loop time of 0.574707 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.392967184 -382.688487903 -382.688487903 Force two-norm initial, final = 10.427 1.10382e-11 Force max component initial, final = 9.56877 9.49371e-12 Final line search alpha, max atom move = 1 9.49371e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5021 | 0.5021 | 0.5021 | 0.0 | 87.37 Neigh | 0.020458 | 0.020458 | 0.020458 | 0.0 | 3.56 Comm | 0.011468 | 0.011468 | 0.011468 | 0.0 | 2.00 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.11 Other | | 0.03994 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 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: 15016 ave 15016 max 15016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15016 Ave neighs/atom = 129.448 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406255 -382.20186 -382.20186 3231.7377 2062.4142 1335.2307 6297.5683 -382.20186 0 1406300 -382.35472 -382.35472 747.03622 495.62192 1228.4424 517.0443 -382.35472 0 1406400 -382.39514 -382.39514 154.92368 36.188496 61.029924 367.55261 -382.39514 0 1406500 -382.39775 -382.39775 10.187259 -15.448766 25.15222 20.858324 -382.39775 0 1406600 -382.3979 -382.3979 3.4731614 2.5123915 2.2034001 5.7036924 -382.3979 0 1406700 -382.39791 -382.39791 -0.53992548 -1.2960572 -0.36981498 0.046095754 -382.39791 0 1406800 -382.39791 -382.39791 -0.14378345 -0.1245405 0.028642463 -0.33545231 -382.39791 0 1406900 -382.39791 -382.39791 -0.056096503 0.11987808 -0.13637629 -0.1517913 -382.39791 0 1407000 -382.39791 -382.39791 -0.0078895943 -0.0086888079 -0.009396071 -0.0055839039 -382.39791 0 1407100 -382.39791 -382.39791 5.9777712e-07 1.2947684e-06 9.3975743e-07 -4.4119445e-07 -382.39791 0 1407178 -382.39791 -382.39791 2.0432019e-09 -3.0305086e-09 -9.9659647e-10 1.0156711e-08 -382.39791 0 Loop time of 0.861658 on 1 procs for 923 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.201864885 -382.39790687 -382.39790687 Force two-norm initial, final = 8.50105 1.44717e-11 Force max component initial, final = 7.83536 1.26327e-11 Final line search alpha, max atom move = 1 1.26327e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75138 | 0.75138 | 0.75138 | 0.0 | 87.20 Neigh | 0.027864 | 0.027864 | 0.027864 | 0.0 | 3.23 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 2.06 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.12 Other | | 0.06344 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 14908 ave 14908 max 14908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14908 Ave neighs/atom = 128.517 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407178 -382.03373 -382.03373 2642.7594 2533.7527 959.64885 4434.8766 -382.03373 0 1407200 -382.11015 -382.11015 -436.07853 -494.74338 141.79913 -955.29135 -382.11015 0 1407300 -382.15624 -382.15624 8.5324338 -5.7646701 68.789241 -37.42727 -382.15624 0 1407400 -382.15705 -382.15705 -14.104298 -30.388839 -8.2669761 -3.6570787 -382.15705 0 1407500 -382.15706 -382.15706 -0.53970999 -0.57273346 -0.62752694 -0.41886956 -382.15706 0 1407600 -382.15706 -382.15706 0.00031938275 0.0002177662 0.00089618736 -0.00015580531 -382.15706 0 1407700 -382.15706 -382.15706 -9.5650183e-09 -1.8147104e-08 -9.7375795e-10 -9.574193e-09 -382.15706 0 1407777 -382.15706 -382.15706 7.2285077e-09 -9.2323959e-09 1.9562632e-08 1.1355287e-08 -382.15706 0 Loop time of 0.534544 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.033729943 -382.157061696 -382.157061696 Force two-norm initial, final = 6.57138 3.1005e-11 Force max component initial, final = 5.56074 2.46875e-11 Final line search alpha, max atom move = 1 2.46875e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48238 | 0.48238 | 0.48238 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011013 | 0.011013 | 0.011013 | 0.0 | 2.06 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.12 Other | | 0.0404 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407777 -381.71433 -381.71433 2097.2038 2396.3028 722.02012 3173.2884 -381.71433 0 1407800 -381.77697 -381.77697 -23.897672 -6.7281512 -148.80833 83.843469 -381.77697 0 1407900 -381.80877 -381.80877 15.638037 -65.403266 23.722378 88.594998 -381.80877 0 1408000 -381.80963 -381.80963 -5.2717709 -28.826932 -17.739884 30.751504 -381.80963 0 1408100 -381.80975 -381.80975 1.1758357 -1.8329303 -0.77272628 6.1331637 -381.80975 0 1408200 -381.80975 -381.80975 0.19773694 0.36739664 0.066311786 0.15950239 -381.80975 0 1408300 -381.80975 -381.80975 0.00042311667 0.00097025272 0.00021547341 8.3623882e-05 -381.80975 0 1408400 -381.80975 -381.80975 5.9022292e-06 -6.4552266e-06 1.558137e-05 8.5805445e-06 -381.80975 0 1408500 -381.80975 -381.80975 -1.1864132e-07 -1.0399413e-07 2.8262337e-07 -5.3455319e-07 -381.80975 0 1408600 -381.80975 -381.80975 -4.7193387e-09 -5.8272754e-09 -1.0867182e-08 2.5364412e-09 -381.80975 0 1408613 -381.80975 -381.80975 2.1666712e-09 3.6475678e-09 3.6830441e-09 -8.3059827e-10 -381.80975 0 Loop time of 0.754255 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.714333564 -381.809750469 -381.809750469 Force two-norm initial, final = 5.15007 7.82929e-12 Force max component initial, final = 4.00393 4.67023e-12 Final line search alpha, max atom move = 1 4.67023e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67903 | 0.67903 | 0.67903 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01627 | 0.01627 | 0.01627 | 0.0 | 2.16 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.13 Other | | 0.05781 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408613 -381.09855 -381.09855 2356.1519 3201.9092 994.71933 2871.8272 -381.09855 0 1408700 -381.25738 -381.25738 311.54582 574.11973 140.60405 219.91368 -381.25738 0 1408800 -381.26059 -381.26059 19.92015 -32.488962 60.843963 31.40545 -381.26059 0 1408900 -381.26065 -381.26065 2.386711 1.1109445 2.6272959 3.4218925 -381.26065 0 1409000 -381.26065 -381.26065 0.060610159 0.063605868 0.058855663 0.059368948 -381.26065 0 1409100 -381.26065 -381.26065 0.00075794155 0.00081146235 0.00085333086 0.00060903143 -381.26065 0 1409200 -381.26065 -381.26065 7.5865238e-08 1.2373458e-07 1.0027357e-07 3.5875588e-09 -381.26065 0 1409271 -381.26065 -381.26065 -1.8649012e-09 7.1653605e-10 -5.8429867e-09 -4.6825304e-10 -381.26065 0 Loop time of 0.602897 on 1 procs for 658 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.098547042 -381.260654868 -381.260654868 Force two-norm initial, final = 5.73093 1.203e-11 Force max component initial, final = 4.06072 7.44265e-12 Final line search alpha, max atom move = 1 7.44265e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54459 | 0.54459 | 0.54459 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012077 | 0.012077 | 0.012077 | 0.0 | 2.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.12 Other | | 0.04539 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409271 -380.38798 -380.38798 2708.0246 3453.3524 1192.0305 3478.6907 -380.38798 0 1409300 -380.58776 -380.58776 -157.16766 -123.53074 -62.259219 -285.71304 -380.58776 0 1409400 -380.61668 -380.61668 8.4388956 17.804182 -9.7235122 17.236017 -380.61668 0 1409500 -380.61678 -380.61678 0.95121254 5.2127605 -2.0875868 -0.271536 -380.61678 0 1409600 -380.61678 -380.61678 -0.004662675 -0.01324524 0.00084461185 -0.0015873971 -380.61678 0 1409700 -380.61678 -380.61678 -1.7349182e-05 -6.1970977e-05 4.2997627e-07 9.4934554e-06 -380.61678 0 1409800 -380.61678 -380.61678 -4.1891051e-09 -1.6588786e-08 -6.2213904e-09 1.0242861e-08 -380.61678 0 1409826 -380.61678 -380.61678 -1.936062e-09 -3.0558849e-09 2.1527799e-09 -4.905081e-09 -380.61678 0 Loop time of 0.523822 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387978156 -380.61678419 -380.61678419 Force two-norm initial, final = 6.68621 1.03769e-11 Force max component initial, final = 4.43327 6.2606e-12 Final line search alpha, max atom move = 1 6.2606e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47375 | 0.47375 | 0.47375 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010185 | 0.010185 | 0.010185 | 0.0 | 1.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.12 Other | | 0.03914 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409826 -379.79588 -379.79588 2211.3243 2448.0943 928.50001 3257.3787 -379.79588 0 1409900 -380.02537 -380.02537 -11.217062 -120.49326 12.228068 74.614007 -380.02537 0 1410000 -380.03321 -380.03321 -0.39748546 -0.17671646 0.135652 -1.1513919 -380.03321 0 1410100 -380.03321 -380.03321 -0.31387456 -0.74063304 0.075055793 -0.27604645 -380.03321 0 1410200 -380.03321 -380.03321 -0.19574382 -0.15834581 -0.22215494 -0.20673069 -380.03321 0 1410300 -380.03321 -380.03321 -0.054751531 -0.076731468 -0.051759993 -0.035763132 -380.03321 0 1410400 -380.03321 -380.03321 0.0078713848 0.0029657109 0.0088155214 0.011832922 -380.03321 0 1410500 -380.03321 -380.03321 -0.00011554501 -0.00047858414 -0.00038939213 0.00052134123 -380.03321 0 1410600 -380.03321 -380.03321 -5.6921196e-09 -7.8984206e-09 -2.7999607e-08 1.8821669e-08 -380.03321 0 1410678 -380.03321 -380.03321 2.1193126e-09 3.3159754e-09 3.4304718e-10 2.6989153e-09 -380.03321 0 Loop time of 0.794001 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.795882256 -380.03321384 -380.03321384 Force two-norm initial, final = 5.78802 9.0907e-12 Force max component initial, final = 4.17389 4.26503e-12 Final line search alpha, max atom move = 1 4.26503e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71862 | 0.71862 | 0.71862 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015495 | 0.015495 | 0.015495 | 0.0 | 1.95 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.12 Other | | 0.05877 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410678 -380.03413 -380.03413 -550.50669 490.05813 -1043.104 -1098.4742 -380.03413 0 1410700 -380.07334 -380.07334 33.105967 45.286247 74.811284 -20.779629 -380.07334 0 1410800 -380.07743 -380.07743 -36.677518 5.9302898 -17.524508 -98.438337 -380.07743 0 1410900 -380.07768 -380.07768 0.16570338 -1.3933584 8.5077851 -6.6173165 -380.07768 0 1411000 -380.07769 -380.07769 0.57479978 0.33366248 0.99953982 0.39119706 -380.07769 0 1411100 -380.07769 -380.07769 1.8163544e-06 2.5904703e-05 -6.2210701e-06 -1.423457e-05 -380.07769 0 1411200 -380.07769 -380.07769 -2.2847948e-08 -6.4906366e-08 -2.9428238e-08 2.5790761e-08 -380.07769 0 1411206 -380.07769 -380.07769 -7.997743e-08 1.1931625e-07 -2.888947e-07 -7.0353834e-08 -380.07769 0 Loop time of 0.48859 on 1 procs for 528 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.034128051 -380.077686312 -380.077686312 Force two-norm initial, final = 2.2058 4.16875e-10 Force max component initial, final = 1.41371 3.71545e-10 Final line search alpha, max atom move = 1 3.71545e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44189 | 0.44189 | 0.44189 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093291 | 0.0093291 | 0.0093291 | 0.0 | 1.91 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.03666 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411206 -379.4534 -379.4534 1871.1157 1977.6912 345.67627 3289.9795 -379.4534 0 1411300 -379.67879 -379.67879 -62.798953 -145.26247 -67.84938 24.714989 -379.67879 0 1411400 -379.68104 -379.68104 -11.022871 -16.267707 10.436358 -27.237265 -379.68104 0 1411500 -379.68109 -379.68109 0.0076474167 1.8010111 -0.027520208 -1.7505487 -379.68109 0 1411600 -379.68109 -379.68109 -0.12936327 0.14371956 -0.079038338 -0.45277104 -379.68109 0 1411700 -379.68109 -379.68109 -0.0002731252 -8.2711648e-05 -0.00034267529 -0.00039398867 -379.68109 0 1411800 -379.68109 -379.68109 -1.5200615e-07 -8.6671614e-07 1.6234253e-07 2.4835518e-07 -379.68109 0 1411900 -379.68109 -379.68109 7.7719258e-10 -8.2879592e-10 2.5870654e-09 5.7330827e-10 -379.68109 0 1411935 -379.68109 -379.68109 4.4640387e-10 3.1656793e-09 1.2660737e-09 -3.0925414e-09 -379.68109 0 Loop time of 0.649989 on 1 procs for 729 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.453399506 -379.68108849 -379.68108849 Force two-norm initial, final = 5.45076 6.31586e-12 Force max component initial, final = 4.22787 4.08052e-12 Final line search alpha, max atom move = 1 4.08052e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58714 | 0.58714 | 0.58714 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012951 | 0.012951 | 0.012951 | 0.0 | 1.99 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.12 Other | | 0.04896 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411935 -379.28752 -379.28752 583.46953 175.02624 47.703775 1527.6786 -379.28752 0 1412000 -379.45346 -379.45346 48.867659 54.199755 33.317905 59.085317 -379.45346 0 1412100 -379.46111 -379.46111 -16.455257 -5.6749171 -19.332707 -24.358147 -379.46111 0 1412200 -379.46164 -379.46164 -6.1133787 20.817862 -20.015336 -19.142662 -379.46164 0 1412300 -379.46165 -379.46165 0.22068969 0.57265454 0.53382945 -0.44441493 -379.46165 0 1412400 -379.46165 -379.46165 0.037153949 0.022058554 -0.11513444 0.20453773 -379.46165 0 1412499 -379.46165 -379.46165 0.011985519 0.020254153 0.011884456 0.0038179472 -379.46165 0 Loop time of 0.521412 on 1 procs for 564 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.287517617 -379.46164553 -379.46164553 Force two-norm initial, final = 2.8126 3.25869e-05 Force max component initial, final = 1.96999 2.61569e-05 Final line search alpha, max atom move = 1 2.61569e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47218 | 0.47218 | 0.47218 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099158 | 0.0099158 | 0.0099158 | 0.0 | 1.90 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.12 Other | | 0.03861 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412499 -379.29661 -379.29661 -168.45492 -547.84626 -378.87702 421.35851 -379.29661 0 1412500 -379.30389 -379.30389 1538.8496 2286.7323 2244.7874 85.029009 -379.30389 0 1412600 -379.49649 -379.49649 -13.814387 3.8902241 -20.421027 -24.912357 -379.49649 0 1412700 -379.49664 -379.49664 -2.7147047 -0.4344093 -5.3395508 -2.3701541 -379.49664 0 1412800 -379.49665 -379.49665 -0.030597613 -0.14913824 0.0032021132 0.054143286 -379.49665 0 1412900 -379.49665 -379.49665 4.6519e-05 5.6254577e-05 0.00013206601 -4.8763584e-05 -379.49665 0 1413000 -379.49665 -379.49665 -3.2284686e-09 -6.8089426e-09 -7.4075092e-09 4.5310459e-09 -379.49665 0 1413063 -379.49665 -379.49665 -1.8601395e-09 -1.5194858e-09 -1.1099526e-09 -2.95098e-09 -379.49665 0 Loop time of 0.501696 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.296613441 -379.496649822 -379.496649822 Force two-norm initial, final = 2.18667 5.23955e-12 Force max component initial, final = 0.773275 3.80681e-12 Final line search alpha, max atom move = 1 3.80681e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45254 | 0.45254 | 0.45254 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010074 | 0.010074 | 0.010074 | 0.0 | 2.01 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.12 Other | | 0.03837 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413063 -379.52713 -379.52713 -1088.0696 -1414.5567 -757.13769 -1092.5145 -379.52713 0 1413100 -379.68002 -379.68002 -193.56491 -67.564087 -468.46159 -44.669045 -379.68002 0 1413200 -379.6847 -379.6847 -1.2134257 -4.7941003 1.4589356 -0.30511252 -379.6847 0 1413300 -379.68481 -379.68481 -2.6315888 -3.6932436 -1.7897735 -2.4117493 -379.68481 0 1413400 -379.68482 -379.68482 -0.29950629 -0.44705541 -0.32543431 -0.12602914 -379.68482 0 1413500 -379.68482 -379.68482 0.030367666 0.034368881 0.040316954 0.016417165 -379.68482 0 1413600 -379.68482 -379.68482 0.0038561933 0.0026657615 -0.0033639029 0.012266721 -379.68482 0 1413635 -379.68482 -379.68482 -0.0038361216 -0.013935439 0.0023936692 3.3405167e-05 -379.68482 0 Loop time of 0.520204 on 1 procs for 572 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.527125483 -379.684815869 -379.684815869 Force two-norm initial, final = 3.00277 1.87123e-05 Force max component initial, final = 1.82764 1.79796e-05 Final line search alpha, max atom move = 1 1.79796e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47037 | 0.47037 | 0.47037 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010272 | 0.010272 | 0.010272 | 0.0 | 1.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.0388 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413635 -379.8772 -379.8772 -1326.4279 -2049.0161 -584.95771 -1345.3098 -379.8772 0 1413700 -380.049 -380.049 -33.573114 3.9249 -18.347102 -86.29714 -380.049 0 1413800 -380.05015 -380.05015 18.173142 20.700658 42.984872 -9.166102 -380.05015 0 1413900 -380.05025 -380.05025 -0.3392369 2.7623108 -2.5061844 -1.2738371 -380.05025 0 1414000 -380.05025 -380.05025 -0.036405175 -0.18519739 -0.028278517 0.10426038 -380.05025 0 1414100 -380.05025 -380.05025 -0.00020418084 0.0033868811 -0.0021925376 -0.001806886 -380.05025 0 1414200 -380.05025 -380.05025 1.128585e-07 -4.5090229e-07 3.1783113e-07 4.7164666e-07 -380.05025 0 1414289 -380.05025 -380.05025 1.6864562e-08 2.591196e-08 3.7779863e-09 2.090374e-08 -380.05025 0 Loop time of 0.597832 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.877199452 -380.050248968 -380.050248968 Force two-norm initial, final = 3.583 4.9069e-11 Force max component initial, final = 2.64166 3.3334e-11 Final line search alpha, max atom move = 1 3.3334e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53997 | 0.53997 | 0.53997 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011906 | 0.011906 | 0.011906 | 0.0 | 1.99 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.13 Other | | 0.04506 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414289 -380.30869 -380.30869 -1494.2914 -2113.6335 -698.22276 -1671.0181 -380.30869 0 1414300 -380.46058 -380.46058 -84.202282 520.98301 -521.17669 -252.41317 -380.46058 0 1414400 -380.51255 -380.51255 19.606331 46.081562 -8.5487722 21.286203 -380.51255 0 1414500 -380.51307 -380.51307 -1.4704371 1.1916696 -0.42871252 -5.1742685 -380.51307 0 1414600 -380.5131 -380.5131 -1.3149633 -0.56793253 -1.1046342 -2.272323 -380.5131 0 1414700 -380.5131 -380.5131 -0.0097575313 -0.011424259 -0.013445194 -0.0044031408 -380.5131 0 1414800 -380.5131 -380.5131 -1.8803207e-05 -5.8323515e-05 -9.8830107e-05 0.000100744 -380.5131 0 1414900 -380.5131 -380.5131 1.7563536e-07 1.3661642e-07 7.6375103e-08 3.1391456e-07 -380.5131 0 1414985 -380.5131 -380.5131 1.7651858e-08 1.7467704e-08 1.5441218e-08 2.0046653e-08 -380.5131 0 Loop time of 0.620568 on 1 procs for 696 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.308694816 -380.513095713 -380.513095713 Force two-norm initial, final = 3.79926 4.09352e-11 Force max component initial, final = 2.71668 2.5751e-11 Final line search alpha, max atom move = 1 2.5751e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56077 | 0.56077 | 0.56077 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 1.99 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.12 Other | | 0.04657 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414985 -380.86233 -380.86233 -1275.1133 -1745.6012 -691.88564 -1387.853 -380.86233 0 1415000 -381.01246 -381.01246 950.97731 -60.501524 955.76762 1957.6658 -381.01246 0 1415100 -381.09427 -381.09427 -140.62628 -201.84876 -24.964497 -195.06558 -381.09427 0 1415200 -381.10009 -381.10009 -5.2571937 -3.0379461 -6.9887821 -5.7448528 -381.10009 0 1415300 -381.10019 -381.10019 1.8435101 1.5298681 3.0393975 0.96126484 -381.10019 0 1415400 -381.10019 -381.10019 -0.30769008 -0.49236671 -0.080131052 -0.35057248 -381.10019 0 1415500 -381.10019 -381.10019 -0.02391995 0.077416317 -0.058162063 -0.091014103 -381.10019 0 1415600 -381.10019 -381.10019 -0.13385693 -0.092825364 -0.15459693 -0.15414851 -381.10019 0 1415700 -381.10019 -381.10019 0.00080878649 -0.0026488198 0.0096224454 -0.0045472661 -381.10019 0 1415800 -381.10019 -381.10019 0.00014988168 0.00016867129 0.00015754341 0.00012343035 -381.10019 0 1415900 -381.10019 -381.10019 -3.0688681e-07 -1.5152786e-07 -2.0749074e-06 1.3057748e-06 -381.10019 0 1416000 -381.10019 -381.10019 -8.6123018e-08 -1.2558766e-07 -1.2426285e-08 -1.2035511e-07 -381.10019 0 1416036 -381.10019 -381.10019 2.7475409e-09 9.0903494e-09 -1.5744231e-09 7.2669633e-10 -381.10019 0 Loop time of 0.982527 on 1 procs for 1051 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.86233216 -381.100193881 -381.100193881 Force two-norm initial, final = 3.17438 1.29004e-11 Force max component initial, final = 2.23243 1.15292e-11 Final line search alpha, max atom move = 1 1.15292e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86367 | 0.86367 | 0.86367 | 0.0 | 87.90 Neigh | 0.026261 | 0.026261 | 0.026261 | 0.0 | 2.67 Comm | 0.020004 | 0.020004 | 0.020004 | 0.0 | 2.04 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.12 Other | | 0.0712 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416036 -381.50076 -381.50076 -2312.1306 -3354.7529 -1320.0554 -2261.5834 -381.50076 0 1416100 -383.991 -383.991 -267.89746 -680.45319 -664.65704 541.41784 -383.991 0 1416200 -384.58047 -384.58047 -392.61843 -572.62874 -115.4473 -489.77925 -384.58047 0 1416300 -384.58699 -384.58699 3.213882 -4.4119619 12.798014 1.255594 -384.58699 0 1416400 -384.58701 -384.58701 -0.19020173 -0.13354803 -0.16025672 -0.27680043 -384.58701 0 1416500 -384.58701 -384.58701 -0.088122685 -0.14308123 -0.09106456 -0.030222266 -384.58701 0 1416600 -384.58701 -384.58701 -0.04286365 0.0073619905 -0.10992045 -0.026032492 -384.58701 0 1416667 -384.58701 -384.58701 0.028167772 0.019078076 0.03905123 0.02637401 -384.58701 0 Loop time of 0.612492 on 1 procs for 631 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.500755881 -384.587012023 -384.587012023 Force two-norm initial, final = 5.46431 6.4609e-05 Force max component initial, final = 4.25962 4.81183e-05 Final line search alpha, max atom move = 1 4.81183e-05 Iterations, force evaluations = 631 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5287 | 0.5287 | 0.5287 | 0.0 | 86.32 Neigh | 0.025034 | 0.025034 | 0.025034 | 0.0 | 4.09 Comm | 0.012644 | 0.012644 | 0.012644 | 0.0 | 2.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.0453 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2129 ave 2129 max 2129 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416667 -384.77818 -384.77818 -1664.5218 -2250.3925 -1256.9001 -1486.2729 -384.77818 0 1416700 -384.87397 -384.87397 -350.81427 -611.84778 -68.011303 -372.58373 -384.87397 0 1416800 -384.88191 -384.88191 -3.985871 9.593494 -16.7908 -4.7603068 -384.88191 0 1416900 -384.88197 -384.88197 -0.63426007 -1.6059689 0.075004496 -0.37181581 -384.88197 0 1417000 -384.88197 -384.88197 -0.079846225 -0.19294066 -0.20000731 0.15340929 -384.88197 0 1417100 -384.88197 -384.88197 2.1659668e-05 7.588417e-06 5.611024e-05 1.2803471e-06 -384.88197 0 1417200 -384.88197 -384.88197 2.1524723e-08 1.9892051e-08 2.4265992e-08 2.0416126e-08 -384.88197 0 1417265 -384.88197 -384.88197 5.9711546e-09 1.0271518e-08 2.7796637e-09 4.8622821e-09 -384.88197 0 Loop time of 0.567891 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.778176747 -384.881970009 -384.881970009 Force two-norm initial, final = 3.77636 1.47257e-11 Force max component initial, final = 2.78127 1.26809e-11 Final line search alpha, max atom move = 1 1.26809e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51341 | 0.51341 | 0.51341 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010625 | 0.010625 | 0.010625 | 0.0 | 1.87 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.27 Other | | 0.04216 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15120 Ave neighs/atom = 130.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417265 -384.9946 -384.9946 -1243.4383 -1622.439 -882.28622 -1225.5896 -384.9946 0 1417300 -385.04001 -385.04001 -100.14971 -62.353406 -75.109698 -162.98602 -385.04001 0 1417400 -385.04445 -385.04445 -13.733455 -22.458853 -6.0759003 -12.665612 -385.04445 0 1417500 -385.04455 -385.04455 4.425041 6.1584808 4.5662543 2.5503879 -385.04455 0 1417600 -385.04456 -385.04456 0.67705842 0.67938843 0.8358123 0.51597454 -385.04456 0 1417700 -385.04456 -385.04456 0.035506794 0.055125729 0.033013789 0.018380865 -385.04456 0 1417704 -385.04456 -385.04456 0.0080807978 0.0019579773 0.021960919 0.00032349728 -385.04456 0 Loop time of 0.408159 on 1 procs for 439 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.994596319 -385.044555436 -385.044555436 Force two-norm initial, final = 2.81635 3.58913e-05 Force max component initial, final = 1.99984 2.70356e-05 Final line search alpha, max atom move = 1 2.70356e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37033 | 0.37033 | 0.37033 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080752 | 0.0080752 | 0.0080752 | 0.0 | 1.98 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.12 Other | | 0.02917 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15096 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15096 Ave neighs/atom = 130.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417704 -385.10704 -385.10704 -1146.5031 -1175.0743 -709.42525 -1555.0099 -385.10704 0 1417800 -385.15357 -385.15357 41.061362 29.235303 0.96132346 92.987459 -385.15357 0 1417900 -385.15381 -385.15381 -0.55290767 -5.7745894 6.1313431 -2.0154768 -385.15381 0 1418000 -385.15382 -385.15382 -0.90691826 -2.6008243 0.0095406692 -0.12947112 -385.15382 0 1418100 -385.15382 -385.15382 -0.27519298 0.63470895 -1.1709192 -0.28936868 -385.15382 0 1418200 -385.15382 -385.15382 -0.00066322155 -0.0033874206 0.00043343275 0.00096432325 -385.15382 0 1418238 -385.15382 -385.15382 1.3917054e-06 0.00014980906 -0.00018161001 3.5976062e-05 -385.15382 0 Loop time of 0.49118 on 1 procs for 534 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.107037996 -385.153816824 -385.153816824 Force two-norm initial, final = 2.64136 2.98374e-07 Force max component initial, final = 1.91416 2.23165e-07 Final line search alpha, max atom move = 1 2.23165e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44402 | 0.44402 | 0.44402 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099401 | 0.0099401 | 0.0099401 | 0.0 | 2.02 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.03654 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418238 -385.2266 -385.2266 -845.02049 -433.2878 -482.69378 -1619.0799 -385.2266 0 1418300 -385.2823 -385.2823 -13.274249 2.8763843 -29.636996 -13.062135 -385.2823 0 1418400 -385.28291 -385.28291 11.586238 -5.4021417 23.310057 16.850799 -385.28291 0 1418500 -385.28291 -385.28291 0.22718506 0.37193526 0.0031348807 0.30648505 -385.28291 0 1418600 -385.28291 -385.28291 -0.0093983884 0.0047715191 -0.05247991 0.019513226 -385.28291 0 1418700 -385.28291 -385.28291 -0.0780716 -0.050069978 -0.10771459 -0.076430231 -385.28291 0 1418800 -385.28291 -385.28291 -0.021314045 -0.042365989 -0.019371034 -0.0022051125 -385.28291 0 1418900 -385.28291 -385.28291 -0.012168535 -0.0070112949 -0.012826841 -0.016667468 -385.28291 0 1418994 -385.28291 -385.28291 3.9509195e-05 6.41951e-05 3.6186793e-05 1.814569e-05 -385.28291 0 Loop time of 0.707262 on 1 procs for 756 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.22659521 -385.282914514 -385.282914514 Force two-norm initial, final = 2.24895 9.59826e-08 Force max component initial, final = 1.98944 7.86396e-08 Final line search alpha, max atom move = 1 7.86396e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64538 | 0.64538 | 0.64538 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012693 | 0.012693 | 0.012693 | 0.0 | 1.79 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.11 Other | | 0.04819 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418994 -385.39595 -385.39595 -507.87046 228.70336 -118.21192 -1634.1028 -385.39595 0 1419000 -385.44793 -385.44793 713.01677 380.9269 1132.0698 626.05358 -385.44793 0 1419100 -385.48856 -385.48856 -83.250728 -82.468905 -122.89195 -44.391326 -385.48856 0 1419200 -385.48904 -385.48904 -19.157822 -16.993413 17.18562 -57.665673 -385.48904 0 1419300 -385.48911 -385.48911 -4.439472 -12.131262 -3.7419817 2.5548274 -385.48911 0 1419400 -385.48912 -385.48912 2.1553463 2.8241477 2.5159219 1.1259693 -385.48912 0 1419500 -385.48912 -385.48912 -0.61056994 -0.86652117 -0.43593197 -0.52925668 -385.48912 0 1419600 -385.48912 -385.48912 -0.060861866 -0.16519375 0.0031862588 -0.020578101 -385.48912 0 1419700 -385.48912 -385.48912 -0.24933281 -0.31728053 -0.20422152 -0.22649637 -385.48912 0 1419733 -385.48912 -385.48912 0.00047515849 -0.021884046 -0.016586161 0.039895683 -385.48912 0 Loop time of 0.680963 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.395945181 -385.489117989 -385.489117989 Force two-norm initial, final = 2.14763 6.08756e-05 Force max component initial, final = 2.00227 4.90046e-05 Final line search alpha, max atom move = 1 4.90046e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6056 | 0.6056 | 0.6056 | 0.0 | 88.93 Neigh | 0.011416 | 0.011416 | 0.011416 | 0.0 | 1.68 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 1.95 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.11 Other | | 0.04975 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419733 -385.71231 -385.71231 -781.81336 1161.0597 -422.76399 -3083.7358 -385.71231 0 1419800 -385.90729 -385.90729 -54.665079 11.533774 -98.942011 -76.586999 -385.90729 0 1419900 -385.91211 -385.91211 9.0575944 -0.33425265 10.587917 16.919119 -385.91211 0 1420000 -385.91212 -385.91212 0.27327713 0.11110739 0.67776545 0.030958546 -385.91212 0 1420100 -385.91212 -385.91212 -0.07252613 -0.032104491 -0.075342691 -0.11013121 -385.91212 0 1420200 -385.91212 -385.91212 -0.0036703467 0.0019351486 -0.01775139 0.0048052009 -385.91212 0 1420300 -385.91212 -385.91212 -0.00013517943 -0.0001250793 -0.0001352542 -0.00014520479 -385.91212 0 1420400 -385.91212 -385.91212 -4.0084624e-07 -3.3633926e-07 -4.2004513e-07 -4.4615432e-07 -385.91212 0 1420422 -385.91212 -385.91212 -6.4202551e-07 -6.3210759e-07 -7.1207443e-07 -5.8189452e-07 -385.91212 0 Loop time of 0.630739 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.712305556 -385.912123692 -385.912123692 Force two-norm initial, final = 4.15216 1.39719e-09 Force max component initial, final = 3.75937 8.62628e-10 Final line search alpha, max atom move = 1 8.62628e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56177 | 0.56177 | 0.56177 | 0.0 | 89.07 Neigh | 0.0095737 | 0.0095737 | 0.0095737 | 0.0 | 1.52 Comm | 0.012357 | 0.012357 | 0.012357 | 0.0 | 1.96 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.12 Other | | 0.04615 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15508 ave 15508 max 15508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15508 Ave neighs/atom = 133.69 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420422 -385.87248 -385.87248 333.38045 3566.757 132.33835 -2698.954 -385.87248 0 1420500 -386.55699 -386.55699 30.996765 106.76386 110.12375 -123.89731 -386.55699 0 1420600 -386.58947 -386.58947 -76.909023 -55.064196 -114.98916 -60.673708 -386.58947 0 1420700 -386.58976 -386.58976 2.648279 2.7904581 2.9742985 2.1800803 -386.58976 0 1420800 -386.58976 -386.58976 -0.0044768349 -0.0080318717 -0.0011772437 -0.0042213894 -386.58976 0 1420900 -386.58976 -386.58976 -1.1933854e-06 4.9529423e-06 -2.5925484e-06 -5.9405501e-06 -386.58976 0 1421000 -386.58976 -386.58976 1.2711129e-08 -7.2781051e-08 7.1954859e-08 3.895958e-08 -386.58976 0 1421009 -386.58976 -386.58976 4.6852214e-09 1.6938545e-09 5.3479749e-09 7.0138349e-09 -386.58976 0 Loop time of 0.559453 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.872482969 -386.589761055 -386.589761055 Force two-norm initial, final = 5.52015 1.21994e-11 Force max component initial, final = 4.32108 8.58486e-12 Final line search alpha, max atom move = 1 8.58486e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50693 | 0.50693 | 0.50693 | 0.0 | 90.61 Neigh | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.08 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 1.91 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Other | | 0.0406 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15780 Ave neighs/atom = 136.034 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421009 -386.18306 -386.18306 1054.2957 2638.3419 556.11135 -31.566062 -386.18306 0 1421100 -386.58538 -386.58538 -52.079065 -62.545794 -45.567698 -48.123704 -386.58538 0 1421200 -386.58553 -386.58553 0.031565665 -0.021638282 0.084931768 0.031403508 -386.58553 0 1421300 -386.58553 -386.58553 -0.0044034484 -0.0035319044 -0.0046041684 -0.0050742725 -386.58553 0 1421400 -386.58553 -386.58553 2.7229213e-08 -3.1410209e-08 3.7638757e-07 -2.6328973e-07 -386.58553 0 1421419 -386.58553 -386.58553 -7.9968088e-09 1.8691589e-07 -9.1903605e-08 -1.1900271e-07 -386.58553 0 Loop time of 0.402407 on 1 procs for 410 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.183063894 -386.585528931 -386.585528931 Force two-norm initial, final = 3.66793 3.08101e-10 Force max component initial, final = 3.15991 2.23229e-10 Final line search alpha, max atom move = 1 2.23229e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36663 | 0.36663 | 0.36663 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072458 | 0.0072458 | 0.0072458 | 0.0 | 1.80 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.02797 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421419 -384.44108 -384.44108 4789.9032 6873.5969 699.6245 6796.4882 -384.44108 0 1421500 -385.07012 -385.07012 23.649174 30.757439 1.0494416 39.140641 -385.07012 0 1421600 -385.07132 -385.07132 6.8650753 23.210188 -4.6104742 1.9955124 -385.07132 0 1421700 -385.07134 -385.07134 -0.23055121 0.27126058 -0.51033258 -0.45258163 -385.07134 0 1421800 -385.07134 -385.07134 0.0044309047 -0.11571196 0.089189258 0.039815416 -385.07134 0 1421842 -385.07134 -385.07134 0.00087226751 0.016558948 -0.0014194754 -0.01252267 -385.07134 0 Loop time of 0.428044 on 1 procs for 423 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.441081049 -385.071340302 -385.071340302 Force two-norm initial, final = 11.8519 2.51582e-05 Force max component initial, final = 8.22336 1.99433e-05 Final line search alpha, max atom move = 1 1.99433e-05 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37134 | 0.37134 | 0.37134 | 0.0 | 86.75 Neigh | 0.018818 | 0.018818 | 0.018818 | 0.0 | 4.40 Comm | 0.008673 | 0.008673 | 0.008673 | 0.0 | 2.03 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.11 Other | | 0.02866 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421842 -382.10526 -382.10526 6200.7024 5884.9788 1248.6384 11468.49 -382.10526 0 1421900 -383.34399 -383.34399 -458.32971 -1140.1553 -153.88434 -80.949506 -383.34399 0 1422000 -383.38931 -383.38931 -100.74068 -131.0103 -84.78425 -86.427488 -383.38931 0 1422100 -383.43812 -383.43812 87.204962 -87.870226 85.723846 263.76126 -383.43812 0 1422200 -383.47064 -383.47064 6.5604044 7.1146238 7.1502092 5.4163803 -383.47064 0 1422300 -383.47071 -383.47071 -3.6832284 -2.6629937 -5.5727618 -2.8139298 -383.47071 0 1422400 -383.47071 -383.47071 0.21087491 0.14710231 -0.69100073 1.1765232 -383.47071 0 1422500 -383.47071 -383.47071 -0.11892982 -0.070920962 -0.13052269 -0.15534581 -383.47071 0 1422600 -383.47071 -383.47071 0.085088622 0.1271063 0.083201594 0.044957973 -383.47071 0 1422700 -383.47071 -383.47071 2.0658745e-06 3.3670233e-06 3.7479856e-06 -9.1738536e-07 -383.47071 0 1422800 -383.47071 -383.47071 3.9712039e-08 3.8929244e-08 4.8892846e-08 3.1314026e-08 -383.47071 0 1422842 -383.47071 -383.47071 8.4890687e-10 5.5933591e-09 -1.8589099e-09 -1.1877285e-09 -383.47071 0 Loop time of 0.991488 on 1 procs for 1000 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.105263259 -383.47071302 -383.47071302 Force two-norm initial, final = 15.9288 8.78221e-12 Force max component initial, final = 13.7901 6.95505e-12 Final line search alpha, max atom move = 1 6.95505e-12 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88514 | 0.88514 | 0.88514 | 0.0 | 89.27 Neigh | 0.012375 | 0.012375 | 0.012375 | 0.0 | 1.25 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 1.93 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.11 Other | | 0.07356 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15220 ave 15220 max 15220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15220 Ave neighs/atom = 131.207 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422842 -382.15137 -382.15137 3760.3759 1893.0602 533.56278 8854.5048 -382.15137 0 1422900 -382.53708 -382.53708 -169.56123 -63.029196 -248.15809 -197.49642 -382.53708 0 1423000 -382.5387 -382.5387 -4.8156136 -7.5343838 21.615182 -28.527639 -382.5387 0 1423100 -382.53876 -382.53876 1.1815651 0.27210695 1.8659798 1.4066085 -382.53876 0 1423200 -382.53876 -382.53876 -0.079237878 0.054203821 -0.09444123 -0.19747623 -382.53876 0 1423300 -382.53876 -382.53876 -4.3922951e-06 -3.0695774e-05 -2.7731798e-06 2.0292069e-05 -382.53876 0 1423324 -382.53876 -382.53876 -7.2603662e-07 -1.7084447e-06 -5.4387247e-08 -4.1527792e-07 -382.53876 0 Loop time of 0.721627 on 1 procs for 482 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.151369426 -382.5387561 -382.5387561 Force two-norm initial, final = 11.3499 2.2063e-09 Force max component initial, final = 10.8772 2.11733e-09 Final line search alpha, max atom move = 1 2.11733e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63671 | 0.63671 | 0.63671 | 0.0 | 88.23 Neigh | 0.017732 | 0.017732 | 0.017732 | 0.0 | 2.46 Comm | 0.025505 | 0.025505 | 0.025505 | 0.0 | 3.53 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.07 Other | | 0.04105 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2129 ave 2129 max 2129 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: 15040 ave 15040 max 15040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15040 Ave neighs/atom = 129.655 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423324 -381.59307 -381.59307 3805.529 2028.3532 406.60997 8981.6239 -381.59307 0 1423400 -381.94792 -381.94792 3.0974249 112.07666 -79.226902 -23.557479 -381.94792 0 1423500 -381.95023 -381.95023 -21.325987 -33.045122 -2.7971667 -28.135672 -381.95023 0 1423600 -381.95041 -381.95041 5.6376938 11.725149 3.560735 1.627197 -381.95041 0 1423700 -381.95042 -381.95042 -0.091337271 0.17834516 -0.2440381 -0.20831887 -381.95042 0 1423800 -381.95042 -381.95042 0.18412198 0.25112606 -0.092704306 0.39394419 -381.95042 0 1423900 -381.95042 -381.95042 -0.058537199 -0.24096248 -0.3001024 0.36545328 -381.95042 0 1424000 -381.95042 -381.95042 -0.03795604 -0.20295385 0.13197996 -0.042894231 -381.95042 0 1424100 -381.95042 -381.95042 0.0037066869 -0.0024038355 0.0032693994 0.010254497 -381.95042 0 1424200 -381.95042 -381.95042 3.3129282e-06 -3.0490762e-05 5.6090296e-05 -1.5660749e-05 -381.95042 0 1424217 -381.95042 -381.95042 9.9321136e-05 0.00010117326 0.00016698268 2.9807462e-05 -381.95042 0 Loop time of 0.863288 on 1 procs for 893 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.593069897 -381.950417391 -381.950417391 Force two-norm initial, final = 11.5461 2.54126e-07 Force max component initial, final = 11.107 2.08759e-07 Final line search alpha, max atom move = 1 2.08759e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77894 | 0.77894 | 0.77894 | 0.0 | 90.23 Neigh | 0.0043278 | 0.0043278 | 0.0043278 | 0.0 | 0.50 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 1.83 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.11 Other | | 0.06309 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14948 ave 14948 max 14948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14948 Ave neighs/atom = 128.862 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424217 -381.52727 -381.52727 2220.2715 567.09019 508.44922 5585.2751 -381.52727 0 1424300 -381.7057 -381.7057 175.85007 161.9418 231.73726 133.87114 -381.7057 0 1424400 -381.71588 -381.71588 8.6480469 10.587205 8.248774 7.1081615 -381.71588 0 1424500 -381.71669 -381.71669 13.53207 27.642439 0.82931123 12.124459 -381.71669 0 1424600 -381.71673 -381.71673 -7.2057724 -10.845462 9.928469 -20.700324 -381.71673 0 1424700 -381.71673 -381.71673 -0.20650278 -0.55262478 -0.44009496 0.3732114 -381.71673 0 1424800 -381.71673 -381.71673 -0.50068912 -0.41142273 -0.80173471 -0.28890993 -381.71673 0 1424900 -381.71673 -381.71673 -0.015668256 0.079337074 -0.065000886 -0.061340955 -381.71673 0 1424990 -381.71673 -381.71673 0.0062471649 0.010899749 0.0056366781 0.0022050683 -381.71673 0 Loop time of 0.893335 on 1 procs for 773 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.527265567 -381.716731406 -381.716731406 Force two-norm initial, final = 7.13827 1.57459e-05 Force max component initial, final = 6.97792 1.37409e-05 Final line search alpha, max atom move = 1 1.37409e-05 Iterations, force evaluations = 773 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78456 | 0.78456 | 0.78456 | 0.0 | 87.82 Neigh | 0.042385 | 0.042385 | 0.042385 | 0.0 | 4.74 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 1.68 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.11 Other | | 0.05029 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 87 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424990 -381.57772 -381.57772 1863.6434 1155.2678 563.45281 3872.2095 -381.57772 0 1425000 -381.62116 -381.62116 649.1852 98.177754 81.347503 1768.0303 -381.62116 0 1425100 -381.64815 -381.64815 89.063616 69.518027 99.05346 98.619361 -381.64815 0 1425200 -381.64826 -381.64826 0.10103431 -0.82380034 -0.41109187 1.5379951 -381.64826 0 1425300 -381.64826 -381.64826 0.00040556618 0.00079949082 0.00034232871 7.4878997e-05 -381.64826 0 1425400 -381.64826 -381.64826 3.3213018e-07 -8.5103676e-06 4.2699374e-06 5.2368208e-06 -381.64826 0 1425493 -381.64826 -381.64826 -1.1152897e-08 -1.2191837e-08 -7.4073082e-09 -1.3859544e-08 -381.64826 0 Loop time of 0.445096 on 1 procs for 503 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.577715041 -381.648262473 -381.648262473 Force two-norm initial, final = 5.21887 2.89959e-11 Force max component initial, final = 4.88092 1.74815e-11 Final line search alpha, max atom move = 1 1.74815e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40119 | 0.40119 | 0.40119 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088024 | 0.0088024 | 0.0088024 | 0.0 | 1.98 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.03447 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425493 -381.49241 -381.49241 1882.1361 2317.2323 663.31293 2665.863 -381.49241 0 1425500 -381.51517 -381.51517 227.4956 260.78712 283.47441 138.22528 -381.51517 0 1425600 -381.54806 -381.54806 -12.962832 -14.910206 -7.8974003 -16.08089 -381.54806 0 1425700 -381.54897 -381.54897 1.0713164 6.3013699 -4.7242629 1.6368422 -381.54897 0 1425800 -381.54897 -381.54897 0.2649214 0.38590614 0.15895232 0.24990575 -381.54897 0 1425900 -381.54897 -381.54897 0.014545913 0.070600213 -0.059388859 0.032426384 -381.54897 0 1426000 -381.54897 -381.54897 -0.034301004 -0.05647207 0.011132646 -0.057563588 -381.54897 0 1426100 -381.54897 -381.54897 -0.00091144905 -0.017933828 0.022049069 -0.0068495883 -381.54897 0 1426200 -381.54897 -381.54897 0.011604616 -0.013960608 -0.013368545 0.062143 -381.54897 0 1426255 -381.54897 -381.54897 0.00068354857 0.0033811572 -0.00031851262 -0.0010119989 -381.54897 0 Loop time of 0.835148 on 1 procs for 762 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.492414698 -381.548969188 -381.548969188 Force two-norm initial, final = 4.5952 4.52051e-06 Force max component initial, final = 3.37524 4.29263e-06 Final line search alpha, max atom move = 1 4.29263e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74946 | 0.74946 | 0.74946 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029788 | 0.029788 | 0.029788 | 0.0 | 3.57 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.10 Other | | 0.05493 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426255 -381.21395 -381.21395 2013.3866 2789.0737 1116.0623 2135.0237 -381.21395 0 1426300 -381.27929 -381.27929 320.34818 562.7512 624.37944 -226.08609 -381.27929 0 1426400 -381.2836 -381.2836 -10.406268 -18.239123 -3.1783698 -9.8013117 -381.2836 0 1426500 -381.28376 -381.28376 -2.2514296 -5.1146792 -2.0447517 0.40514209 -381.28376 0 1426600 -381.28376 -381.28376 0.33829245 0.61685674 1.8277904 -1.4297698 -381.28376 0 1426700 -381.28376 -381.28376 0.0042687509 -0.14238176 0.055991601 0.09919641 -381.28376 0 1426800 -381.28376 -381.28376 0.001146034 -0.002431733 0.0025741632 0.0032956719 -381.28376 0 1426900 -381.28376 -381.28376 -1.4671835e-07 9.6273535e-07 -5.8244191e-07 -8.204485e-07 -381.28376 0 1427000 -381.28376 -381.28376 -2.2614443e-08 -6.7049315e-09 4.6716367e-08 -1.0785476e-07 -381.28376 0 1427100 -381.28376 -381.28376 4.993419e-10 2.4403153e-08 -7.5608887e-10 -2.2149039e-08 -381.28376 0 1427125 -381.28376 -381.28376 -1.7538871e-09 2.0219449e-09 2.9668889e-09 -1.0250495e-08 -381.28376 0 Loop time of 0.85303 on 1 procs for 870 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.213946463 -381.283764555 -381.283764555 Force two-norm initial, final = 4.73598 1.56668e-11 Force max component initial, final = 3.54673 1.30587e-11 Final line search alpha, max atom move = 1 1.30587e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77295 | 0.77295 | 0.77295 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01549 | 0.01549 | 0.01549 | 0.0 | 1.82 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.12 Other | | 0.06335 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427125 -380.7154 -380.7154 1943.4806 2680.7963 1218.2893 1931.3561 -380.7154 0 1427200 -380.84081 -380.84081 -86.618669 9.1835563 -59.222178 -209.81738 -380.84081 0 1427300 -380.84336 -380.84336 3.5073234 15.462845 14.588647 -19.529522 -380.84336 0 1427400 -380.8434 -380.8434 0.43353554 -3.0865253 3.6254082 0.76172365 -380.8434 0 1427500 -380.8434 -380.8434 0.034490737 0.033194841 0.070894719 -0.00061735024 -380.8434 0 1427600 -380.8434 -380.8434 -2.6516044e-05 3.8869326e-05 -7.1571748e-05 -4.684571e-05 -380.8434 0 1427700 -380.8434 -380.8434 -1.1519968e-06 -1.0122146e-06 -1.1479369e-06 -1.2958387e-06 -380.8434 0 1427766 -380.8434 -380.8434 -1.8335722e-08 -1.5023667e-08 -2.17113e-08 -1.8272199e-08 -380.8434 0 Loop time of 0.619168 on 1 procs for 641 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.715397967 -380.843404614 -380.843404614 Force two-norm initial, final = 4.6511 4.21901e-11 Force max component initial, final = 3.42407 2.78289e-11 Final line search alpha, max atom move = 1 2.78289e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56257 | 0.56257 | 0.56257 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011498 | 0.011498 | 0.011498 | 0.0 | 1.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.12 Other | | 0.04421 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427766 -380.16143 -380.16143 2033.282 2707.1081 1427.1346 1965.6033 -380.16143 0 1427800 -380.34093 -380.34093 723.49785 478.31928 429.1471 1263.0272 -380.34093 0 1427900 -380.35855 -380.35855 19.883109 -52.278563 148.83633 -36.908437 -380.35855 0 1428000 -380.35898 -380.35898 4.2265649 5.343174 5.6297951 1.7067255 -380.35898 0 1428100 -380.35898 -380.35898 -0.0092801457 0.071774122 0.0099555536 -0.10957011 -380.35898 0 1428200 -380.35898 -380.35898 -1.2419882e-07 3.3290695e-07 -3.9637199e-06 3.2582165e-06 -380.35898 0 1428292 -380.35898 -380.35898 -6.0929825e-08 -2.4983765e-08 -5.3875504e-08 -1.0393021e-07 -380.35898 0 Loop time of 0.467015 on 1 procs for 526 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.161426046 -380.358984878 -380.358984878 Force two-norm initial, final = 4.97793 1.56482e-10 Force max component initial, final = 3.47102 1.33454e-10 Final line search alpha, max atom move = 1 1.33454e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4232 | 0.4232 | 0.4232 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008965 | 0.008965 | 0.008965 | 0.0 | 1.92 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.11 Other | | 0.03423 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428292 -379.71968 -379.71968 1650.2573 1802.9826 1179.7195 1968.0697 -379.71968 0 1428300 -379.86246 -379.86246 -900.38547 -878.405 -1352.8895 -469.86195 -379.86246 0 1428400 -379.90841 -379.90841 9.3564082 17.784829 4.1941711 6.0902239 -379.90841 0 1428500 -379.91021 -379.91021 -6.5167248 -6.6249959 -6.368453 -6.5567254 -379.91021 0 1428600 -379.91022 -379.91022 -0.15020776 0.20638565 -0.024245261 -0.63276367 -379.91022 0 1428700 -379.91022 -379.91022 -4.7670842e-06 -3.7626474e-05 2.146289e-06 2.1178932e-05 -379.91022 0 1428800 -379.91022 -379.91022 3.9913948e-08 3.6954955e-08 -1.6593894e-08 9.9380782e-08 -379.91022 0 1428869 -379.91022 -379.91022 -1.4141154e-08 -2.5240134e-08 -5.7141732e-09 -1.1469155e-08 -379.91022 0 Loop time of 0.528652 on 1 procs for 577 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.719676705 -379.910215927 -379.910215927 Force two-norm initial, final = 4.22721 3.997e-11 Force max component initial, final = 2.53253 3.25335e-11 Final line search alpha, max atom move = 1 3.25335e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47735 | 0.47735 | 0.47735 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010498 | 0.010498 | 0.010498 | 0.0 | 1.99 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.04008 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428869 -379.4416 -379.4416 1287.9825 990.27356 1056.1767 1817.4973 -379.4416 0 1428900 -379.61199 -379.61199 -270.86858 101.6884 -577.0348 -337.25932 -379.61199 0 1429000 -379.63117 -379.63117 -6.4132405 -8.9367025 -2.0876779 -8.2153409 -379.63117 0 1429100 -379.63314 -379.63314 -0.44354853 -2.4315407 0.65660805 0.44428709 -379.63314 0 1429200 -379.63314 -379.63314 0.32059519 0.47177212 0.31693627 0.17307719 -379.63314 0 1429300 -379.63314 -379.63314 0.0094852876 0.004857412 0.013869289 0.0097291618 -379.63314 0 1429400 -379.63314 -379.63314 2.4458223e-05 1.9624442e-05 3.0469261e-05 2.3280967e-05 -379.63314 0 1429500 -379.63314 -379.63314 -3.2806668e-09 -1.1676415e-08 -4.5507564e-09 6.3851708e-09 -379.63314 0 1429587 -379.63314 -379.63314 4.9575489e-09 8.3238714e-09 7.9386007e-09 -1.3898253e-09 -379.63314 0 Loop time of 0.683828 on 1 procs for 718 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.441600494 -379.63314077 -379.63314077 Force two-norm initial, final = 3.6158 1.51806e-11 Force max component initial, final = 2.345 1.07497e-11 Final line search alpha, max atom move = 1 1.07497e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61473 | 0.61473 | 0.61473 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012829 | 0.012829 | 0.012829 | 0.0 | 1.88 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.12 Other | | 0.05534 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429587 -379.382 -379.382 204.40607 -207.00224 393.38325 426.8372 -379.382 0 1429600 -379.54377 -379.54377 -638.47224 -1564.8886 -971.75947 621.23136 -379.54377 0 1429700 -379.59103 -379.59103 27.552044 32.40053 53.313059 -3.0574576 -379.59103 0 1429800 -379.5951 -379.5951 6.0435201 2.5519114 3.3336209 12.245028 -379.5951 0 1429900 -379.59512 -379.59512 0.20109669 0.16883033 0.083830872 0.35062887 -379.59512 0 1430000 -379.59512 -379.59512 -2.718295e-05 -0.0013933046 0.00056034652 0.00075140922 -379.59512 0 1430045 -379.59512 -379.59512 5.3420546e-07 1.253529e-05 -5.9122328e-06 -5.0204413e-06 -379.59512 0 Loop time of 0.421394 on 1 procs for 458 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.381997709 -379.595116075 -379.595116075 Force two-norm initial, final = 2.07693 3.85619e-08 Force max component initial, final = 0.736339 1.61624e-08 Final line search alpha, max atom move = 1 1.61624e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38003 | 0.38003 | 0.38003 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084326 | 0.0084326 | 0.0084326 | 0.0 | 2.00 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03233 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430045 -379.59369 -379.59369 -364.8502 -790.19411 108.7967 -413.15321 -379.59369 0 1430100 -379.73883 -379.73883 -432.69737 -278.84828 -564.96373 -454.28011 -379.73883 0 1430200 -379.74214 -379.74214 -0.7406877 -3.8895186 10.328747 -8.661291 -379.74214 0 1430300 -379.7422 -379.7422 2.9014161 2.2547056 1.6748763 4.7746663 -379.7422 0 1430400 -379.7422 -379.7422 1.3256695 0.099929458 1.7944695 2.0826096 -379.7422 0 1430500 -379.7422 -379.7422 0.0024864976 0.0043535753 0.0014129192 0.0016929982 -379.7422 0 1430600 -379.7422 -379.7422 0.00038725769 0.00063796686 0.00056067493 -3.6868706e-05 -379.7422 0 1430700 -379.7422 -379.7422 1.3894119e-07 5.5592799e-07 2.750085e-08 -1.6660526e-07 -379.7422 0 1430730 -379.7422 -379.7422 7.6906044e-08 9.1143457e-08 -4.497169e-08 1.8454636e-07 -379.7422 0 Loop time of 0.638788 on 1 procs for 685 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.593685913 -379.742197104 -379.742197104 Force two-norm initial, final = 2.07787 5.66762e-10 Force max component initial, final = 1.01907 2.37916e-10 Final line search alpha, max atom move = 1 2.37916e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57876 | 0.57876 | 0.57876 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 1.92 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.12 Other | | 0.04687 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430730 -379.86037 -379.86037 -1319.5575 -2037.7811 -244.88965 -1676.0016 -379.86037 0 1430800 -380.03598 -380.03598 -0.18488989 2.3037039 -1.083609 -1.7747645 -380.03598 0 1430900 -380.03609 -380.03609 0.94306847 1.2704749 0.55864851 1.000082 -380.03609 0 1431000 -380.03609 -380.03609 0.045110868 -0.073067621 0.071337311 0.13706291 -380.03609 0 1431100 -380.03609 -380.03609 0.045022602 0.046398868 0.045735149 0.04293379 -380.03609 0 1431151 -380.03609 -380.03609 -1.3375091e-07 7.1770648e-06 -2.9465287e-06 -4.6317888e-06 -380.03609 0 Loop time of 0.445188 on 1 procs for 421 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.860372658 -380.036089724 -380.036089724 Force two-norm initial, final = 3.76925 2.81712e-08 Force max component initial, final = 2.62411 9.21662e-09 Final line search alpha, max atom move = 1 9.21662e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40939 | 0.40939 | 0.40939 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073786 | 0.0073786 | 0.0073786 | 0.0 | 1.66 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.11 Other | | 0.02788 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2154 ave 2154 max 2154 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431151 -380.32631 -380.32631 -1651.0068 -2201.6042 -555.71358 -2195.7027 -380.32631 0 1431200 -380.49978 -380.49978 -266.38065 -341.62919 1.7794602 -459.29221 -380.49978 0 1431300 -380.51408 -380.51408 142.44231 217.32602 41.909691 168.09122 -380.51408 0 1431400 -380.51594 -380.51594 -24.636509 -13.923282 -39.673159 -20.313086 -380.51594 0 1431500 -380.51599 -380.51599 4.0157144 3.9690969 4.751252 3.3267944 -380.51599 0 1431600 -380.51599 -380.51599 -0.0041594149 -0.010878138 -0.025168304 0.023568198 -380.51599 0 1431700 -380.51599 -380.51599 -1.527272e-07 -8.4547685e-07 -2.7033688e-07 6.5763213e-07 -380.51599 0 1431800 -380.51599 -380.51599 3.2621959e-09 2.6915819e-09 6.5539228e-09 5.4108313e-10 -380.51599 0 1431865 -380.51599 -380.51599 4.5591409e-09 2.4879036e-10 1.1270042e-08 2.1585902e-09 -380.51599 0 Loop time of 0.670221 on 1 procs for 714 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.326305646 -380.515994679 -380.515994679 Force two-norm initial, final = 4.28017 1.51097e-11 Force max component initial, final = 2.82437 1.43803e-11 Final line search alpha, max atom move = 1 1.43803e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60402 | 0.60402 | 0.60402 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012474 | 0.012474 | 0.012474 | 0.0 | 1.86 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.12 Other | | 0.05278 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431865 -380.91564 -380.91564 -1868.6409 -2239.3599 -891.67445 -2474.8884 -380.91564 0 1431900 -381.09981 -381.09981 72.631567 -77.926966 407.26823 -111.44656 -381.09981 0 1432000 -381.1225 -381.1225 109.61566 26.620193 105.25325 196.97353 -381.1225 0 1432100 -381.124 -381.124 -15.105815 -9.781814 -13.974152 -21.561479 -381.124 0 1432200 -381.12411 -381.12411 0.61003251 -4.2808383 7.0895687 -0.97863294 -381.12411 0 1432300 -381.12412 -381.12412 -0.82464896 -2.7430255 0.95896574 -0.6898871 -381.12412 0 1432400 -381.12412 -381.12412 -0.00037360052 0.022970776 -0.023651092 -0.00044048599 -381.12412 0 1432500 -381.12412 -381.12412 -0.0074597606 0.00068105868 -0.0011399738 -0.021920367 -381.12412 0 1432600 -381.12412 -381.12412 -3.0581228e-05 -0.00017343639 1.7235416e-05 6.4457291e-05 -381.12412 0 1432700 -381.12412 -381.12412 -1.1118605e-07 -5.9961823e-08 -1.3913918e-07 -1.3445715e-07 -381.12412 0 1432795 -381.12412 -381.12412 -9.4496398e-10 -1.0900892e-09 1.6767761e-09 -3.4215789e-09 -381.12412 0 Loop time of 0.887255 on 1 procs for 930 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.915641531 -381.124120663 -381.124120663 Force two-norm initial, final = 4.57978 7.32204e-12 Force max component initial, final = 3.15807 4.36437e-12 Final line search alpha, max atom move = 1 4.36437e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79044 | 0.79044 | 0.79044 | 0.0 | 89.09 Neigh | 0.0095959 | 0.0095959 | 0.0095959 | 0.0 | 1.08 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 1.91 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.11 Other | | 0.06905 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432795 -381.57251 -381.57251 -2084.6354 -2233.0586 -1374.1493 -2646.6983 -381.57251 0 1432800 -381.70217 -381.70217 1056.8028 -713.47557 1865.2736 2018.6105 -381.70217 0 1432900 -381.80557 -381.80557 -251.23454 -213.93664 -123.25899 -416.508 -381.80557 0 1433000 -381.80981 -381.80981 -2.0773748 0.91290424 5.6812764 -12.826305 -381.80981 0 1433100 -381.80983 -381.80983 0.081442886 0.00093777532 0.15562938 0.087761503 -381.80983 0 1433200 -381.80983 -381.80983 -0.0052059046 0.017879516 -0.022661585 -0.010835645 -381.80983 0 1433300 -381.80983 -381.80983 -1.1927525e-05 6.6949122e-05 6.06179e-05 -0.0001633496 -381.80983 0 1433364 -381.80983 -381.80983 -5.5037072e-06 -4.9042565e-06 -5.2957749e-06 -6.3110903e-06 -381.80983 0 Loop time of 0.587903 on 1 procs for 569 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.572509706 -381.809834526 -381.809834526 Force two-norm initial, final = 4.82313 1.46112e-08 Force max component initial, final = 3.35573 7.99648e-09 Final line search alpha, max atom move = 1 7.99648e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53185 | 0.53185 | 0.53185 | 0.0 | 90.47 Neigh | 0.003973 | 0.003973 | 0.003973 | 0.0 | 0.68 Comm | 0.010509 | 0.010509 | 0.010509 | 0.0 | 1.79 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.10 Other | | 0.04085 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 128.414 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433364 -382.15291 -382.15291 -2119.7274 -2213.1891 -1240.0298 -2905.9632 -382.15291 0 1433400 -382.601 -382.601 -4892.6548 1390.6512 -6836.983 -9231.6327 -382.601 0 1433500 -384.87867 -384.87867 -1655.3529 -2296.6452 -1609.1628 -1060.2508 -384.87867 0 1433600 -384.92405 -384.92405 -6.2316678 -1.4141639 -11.196568 -6.0842716 -384.92405 0 1433700 -384.9242 -384.9242 -1.7625601 -3.5691442 -1.1634941 -0.5550419 -384.9242 0 1433800 -384.9242 -384.9242 -0.0032687513 0.00033911916 -0.029311052 0.019165678 -384.9242 0 1433900 -384.9242 -384.9242 1.8607368e-08 -3.1513338e-08 -7.1708999e-08 1.5904444e-07 -384.9242 0 1434000 -384.9242 -384.9242 4.9869598e-09 6.5156396e-09 -8.112162e-10 9.2564559e-09 -384.9242 0 1434028 -384.9242 -384.9242 -1.213169e-09 -1.7851936e-09 -9.7951263e-10 -8.7480062e-10 -384.9242 0 Loop time of 0.663584 on 1 procs for 664 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.152913141 -384.924204551 -384.924204551 Force two-norm initial, final = 4.91105 3.89335e-12 Force max component initial, final = 3.6633 2.19522e-12 Final line search alpha, max atom move = 1 2.19522e-12 Iterations, force evaluations = 664 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57546 | 0.57546 | 0.57546 | 0.0 | 86.72 Neigh | 0.023284 | 0.023284 | 0.023284 | 0.0 | 3.51 Comm | 0.016427 | 0.016427 | 0.016427 | 0.0 | 2.48 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.11 Other | | 0.04752 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 131.103 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434028 -385.25552 -385.25552 -1976.9717 -2874.1581 -1028.8331 -2027.9239 -385.25552 0 1434100 -385.34782 -385.34782 69.388232 58.746188 65.037752 84.380757 -385.34782 0 1434200 -385.34844 -385.34844 3.6955447 -1.5631504 6.0353117 6.6144728 -385.34844 0 1434300 -385.34845 -385.34845 -0.0020069938 -0.0033697367 -0.0015296164 -0.0011216283 -385.34845 0 1434346 -385.34845 -385.34845 -0.00053383518 -0.0005562015 -0.00047005514 -0.00057524892 -385.34845 0 Loop time of 0.287077 on 1 procs for 318 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.255518781 -385.348445976 -385.348445976 Force two-norm initial, final = 4.58639 1.14407e-06 Force max component initial, final = 3.53456 7.06279e-07 Final line search alpha, max atom move = 1 7.06279e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2595 | 0.2595 | 0.2595 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054832 | 0.0054832 | 0.0054832 | 0.0 | 1.91 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.12 Other | | 0.02167 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15204 ave 15204 max 15204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15204 Ave neighs/atom = 131.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434346 -385.52971 -385.52971 -1649.5042 -2222.3078 -617.6922 -2108.5126 -385.52971 0 1434400 -385.59721 -385.59721 -82.107272 -170.83625 -108.3126 32.827033 -385.59721 0 1434500 -385.59733 -385.59733 0.46949248 0.46179862 0.26452024 0.68215857 -385.59733 0 1434598 -385.59733 -385.59733 0.04705974 0.041699002 0.028757398 0.07072282 -385.59733 0 Loop time of 0.224481 on 1 procs for 252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.529712624 -385.59732859 -385.59732859 Force two-norm initial, final = 3.90762 0.000106711 Force max component initial, final = 2.72348 8.66134e-05 Final line search alpha, max atom move = 1 8.66134e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1995 | 0.1995 | 0.1995 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043702 | 0.0043702 | 0.0043702 | 0.0 | 1.95 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.12 Other | | 0.0203 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434598 -385.71576 -385.71576 -1263.315 -1734.078 -373.44683 -1682.4203 -385.71576 0 1434600 -385.71879 -385.71879 -202.18133 3.0972968 -840.61524 230.97394 -385.71879 0 1434700 -385.78872 -385.78872 -9.980659 -7.9368547 -8.4536976 -13.551425 -385.78872 0 1434800 -385.78878 -385.78878 -0.77593597 -3.0597271 0.1332305 0.5986887 -385.78878 0 1434900 -385.78879 -385.78879 0.070250265 -0.39661473 0.32963955 0.27772597 -385.78879 0 1435000 -385.78879 -385.78879 -0.0083125744 -0.0089115798 -0.0066406391 -0.0093855043 -385.78879 0 1435100 -385.78879 -385.78879 -9.8688489e-05 -9.056146e-05 -9.3779234e-05 -0.00011172478 -385.78879 0 1435200 -385.78879 -385.78879 -2.7729451e-06 -1.5537516e-06 -4.9161311e-06 -1.8489525e-06 -385.78879 0 1435300 -385.78879 -385.78879 1.7631412e-08 1.6356441e-08 1.855468e-08 1.7983117e-08 -385.78879 0 1435362 -385.78879 -385.78879 2.2535468e-09 8.7811532e-10 6.0268654e-09 -1.4434023e-10 -385.78879 0 Loop time of 1.04605 on 1 procs for 764 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.715764738 -385.788785941 -385.788785941 Force two-norm initial, final = 3.10042 8.41866e-12 Force max component initial, final = 2.119 7.33726e-12 Final line search alpha, max atom move = 1 7.33726e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9352 | 0.9352 | 0.9352 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013006 | 0.013006 | 0.013006 | 0.0 | 1.24 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.08 Other | | 0.09683 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15272 ave 15272 max 15272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15272 Ave neighs/atom = 131.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435362 -385.95746 -385.95746 -926.99039 -720.71365 -334.79726 -1725.4602 -385.95746 0 1435400 -386.08485 -386.08485 226.52209 468.51862 193.82631 17.221354 -386.08485 0 1435500 -386.10798 -386.10798 -7.9049027 31.910019 -121.33171 65.706979 -386.10798 0 1435600 -386.10929 -386.10929 -7.86348 -18.046133 -0.19894207 -5.3453652 -386.10929 0 1435700 -386.10931 -386.10931 -0.18261132 2.307446 -3.3867342 0.53145418 -386.10931 0 1435800 -386.10931 -386.10931 -0.00036362916 -0.00066875462 -0.00051963798 9.7505108e-05 -386.10931 0 1435803 -386.10931 -386.10931 -1.4786362e-05 -0.00027643039 -0.00017652748 0.00040859879 -386.10931 0 Loop time of 0.463243 on 1 procs for 441 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.957464747 -386.109310832 -386.109310832 Force two-norm initial, final = 2.47968 1.03683e-06 Force max component initial, final = 2.10224 4.98864e-07 Final line search alpha, max atom move = 1 4.98864e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37637 | 0.37637 | 0.37637 | 0.0 | 81.25 Neigh | 0.03101 | 0.03101 | 0.03101 | 0.0 | 6.69 Comm | 0.025392 | 0.025392 | 0.025392 | 0.0 | 5.48 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.10 Other | | 0.02991 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15368 ave 15368 max 15368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15368 Ave neighs/atom = 132.483 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435803 -386.44917 -386.44917 -1404.0635 -939.10537 -509.57611 -2763.5091 -386.44917 0 1435900 -386.75368 -386.75368 -57.219542 -64.810681 -79.547945 -27.300002 -386.75368 0 1436000 -386.75406 -386.75406 1.5872852 1.2697106 1.6017592 1.8903858 -386.75406 0 1436100 -386.75406 -386.75406 -0.0032135028 -0.0031744344 -0.0029829129 -0.0034831612 -386.75406 0 1436200 -386.75406 -386.75406 1.1713436e-08 -3.7890684e-06 6.2083983e-06 -2.3841896e-06 -386.75406 0 1436300 -386.75406 -386.75406 1.2076132e-08 1.272782e-08 7.8259464e-09 1.5674629e-08 -386.75406 0 1436356 -386.75406 -386.75406 -1.9867281e-09 -2.4263987e-09 -2.3302559e-09 -1.2035296e-09 -386.75406 0 Loop time of 0.795204 on 1 procs for 553 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.449174248 -386.754061016 -386.754061016 Force two-norm initial, final = 3.78232 4.64721e-12 Force max component initial, final = 3.34487 2.91114e-12 Final line search alpha, max atom move = 1 2.91114e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7157 | 0.7157 | 0.7157 | 0.0 | 90.00 Neigh | 0.018693 | 0.018693 | 0.018693 | 0.0 | 2.35 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 1.35 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.08 Other | | 0.0494 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436356 -387.2144 -387.2144 -1219.5481 584.87187 -720.88825 -3522.6281 -387.2144 0 1436400 -387.80496 -387.80496 89.618698 187.3637 -0.089488713 81.581881 -387.80496 0 1436500 -387.83601 -387.83601 -13.333319 12.777302 -35.963679 -16.81358 -387.83601 0 1436600 -387.83634 -387.83634 0.023374631 0.15783947 -0.099839802 0.012124228 -387.83634 0 1436700 -387.83634 -387.83634 0.00027093579 -0.0030971707 0.0096446409 -0.0057346628 -387.83634 0 1436800 -387.83634 -387.83634 8.0700947e-09 1.5192682e-08 7.5524934e-09 1.4651084e-09 -387.83634 0 1436900 -387.83634 -387.83634 4.1413966e-09 2.428115e-09 8.8423683e-09 1.1537065e-09 -387.83634 0 1437000 -387.83634 -387.83634 -1.0532904e-09 -1.7892796e-09 -4.5614537e-10 -9.1444613e-10 -387.83634 0 1437065 -387.83634 -387.83634 -1.2040301e-10 -3.0492412e-10 -3.3437728e-12 -5.2941127e-11 -387.83634 0 Loop time of 0.70019 on 1 procs for 709 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.214399498 -387.836343186 -387.836343186 Force two-norm initial, final = 4.60897 1.43282e-12 Force max component initial, final = 4.23153 3.61422e-13 Final line search alpha, max atom move = 1 3.61422e-13 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6383 | 0.6383 | 0.6383 | 0.0 | 91.16 Neigh | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.06 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 1.79 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.11 Other | | 0.048 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 15928 ave 15928 max 15928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15928 Ave neighs/atom = 137.31 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437065 -388.13187 -388.13187 -244.75374 612.8258 -491.23781 -855.84922 -388.13187 0 1437100 -388.33017 -388.33017 -203.16043 -157.14788 -194.31144 -258.02197 -388.33017 0 1437200 -388.33049 -388.33049 -0.63590096 -1.3433941 -1.4784223 0.91411355 -388.33049 0 1437300 -388.33049 -388.33049 -0.41966296 0.099505987 -0.31298292 -1.0455119 -388.33049 0 1437400 -388.33049 -388.33049 -0.26103028 -0.47198047 -0.049991813 -0.26111855 -388.33049 0 1437500 -388.33049 -388.33049 0.001901627 0.0048830764 0.0013234869 -0.00050168213 -388.33049 0 1437600 -388.33049 -388.33049 6.9562969e-08 9.3400235e-08 7.9298514e-08 3.5990159e-08 -388.33049 0 1437660 -388.33049 -388.33049 -2.456044e-10 -2.4791387e-09 -2.5636068e-10 1.9986862e-09 -388.33049 0 Loop time of 0.567668 on 1 procs for 595 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.131865939 -388.330489675 -388.330489675 Force two-norm initial, final = 1.97559 4.67863e-12 Force max component initial, final = 1.01944 2.94746e-12 Final line search alpha, max atom move = 1 2.94746e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51666 | 0.51666 | 0.51666 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010787 | 0.010787 | 0.010787 | 0.0 | 1.90 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.11 Other | | 0.03946 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15780 Ave neighs/atom = 136.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437660 -387.14062 -387.14062 2389.1874 2804.0774 2176.4595 2187.0253 -387.14062 0 1437700 -387.38253 -387.38253 98.525723 218.64023 56.898646 20.03829 -387.38253 0 1437800 -387.38423 -387.38423 -1.9997444 0.39897769 -4.4806878 -1.917523 -387.38423 0 1437900 -387.38423 -387.38423 0.14772751 0.037969489 -0.22671041 0.63192345 -387.38423 0 1438000 -387.38423 -387.38423 0.073090871 0.094404649 0.10067006 0.024197903 -387.38423 0 1438100 -387.38423 -387.38423 -8.0149587e-08 4.1497077e-08 -2.8460614e-07 2.6603061e-09 -387.38423 0 1438161 -387.38423 -387.38423 -1.8483614e-08 -1.7467273e-08 -2.0077356e-08 -1.7906214e-08 -387.38423 0 Loop time of 0.457236 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.140620931 -387.384231957 -387.384231957 Force two-norm initial, final = 5.20203 3.83653e-11 Force max component initial, final = 3.33684 2.39424e-11 Final line search alpha, max atom move = 1 2.39424e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41591 | 0.41591 | 0.41591 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084441 | 0.0084441 | 0.0084441 | 0.0 | 1.85 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.11 Other | | 0.03228 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2135 ave 2135 max 2135 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: 15800 ave 15800 max 15800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15800 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438161 -385.00823 -385.00823 6041.9567 6960.1901 3845.467 7320.2131 -385.00823 0 1438200 -385.65836 -385.65836 -579.00071 -657.97992 -227.71808 -851.30414 -385.65836 0 1438300 -385.67669 -385.67669 -20.146651 6.5976156 -40.816279 -26.22129 -385.67669 0 1438400 -385.67674 -385.67674 -3.1849868 -3.9650462 -3.4183836 -2.1715307 -385.67674 0 1438500 -385.67674 -385.67674 0.085431953 0.12698665 0.048434344 0.080874865 -385.67674 0 1438600 -385.67674 -385.67674 -0.00022422328 -0.00027323482 -0.00031885279 -8.058224e-05 -385.67674 0 1438700 -385.67674 -385.67674 2.68818e-08 -3.4049047e-08 9.1218305e-08 2.3476141e-08 -385.67674 0 1438720 -385.67674 -385.67674 4.0399434e-10 -2.8244459e-10 -2.3941484e-09 3.888576e-09 -385.67674 0 Loop time of 0.548055 on 1 procs for 559 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.008228728 -385.676740029 -385.676740029 Force two-norm initial, final = 13.1624 1.00238e-11 Force max component initial, final = 8.73407 4.62642e-12 Final line search alpha, max atom move = 1 4.62642e-12 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47732 | 0.47732 | 0.47732 | 0.0 | 87.09 Neigh | 0.022565 | 0.022565 | 0.022565 | 0.0 | 4.12 Comm | 0.01042 | 0.01042 | 0.01042 | 0.0 | 1.90 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.11 Other | | 0.03702 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15808 ave 15808 max 15808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15808 Ave neighs/atom = 136.276 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438720 -383.28924 -383.28924 7056.5292 6103.6243 4711.4939 10354.469 -383.28924 0 1438800 -384.24606 -384.24606 -41.673852 -92.592756 -70.794388 38.365587 -384.24606 0 1438900 -384.25377 -384.25377 4.0228481 -1.1598608 13.488047 -0.25964233 -384.25377 0 1439000 -384.25391 -384.25391 0.52188293 1.0229381 2.2934357 -1.750725 -384.25391 0 1439100 -384.25392 -384.25392 -0.00066216115 -0.0036267266 0.00028291416 0.001357329 -384.25392 0 1439200 -384.25392 -384.25392 -3.8673297e-06 3.1646351e-05 -4.9424163e-05 6.1758231e-06 -384.25392 0 1439300 -384.25392 -384.25392 -1.3489211e-07 4.2684273e-07 -4.313691e-07 -4.0014997e-07 -384.25392 0 1439349 -384.25392 -384.25392 -3.5096772e-09 -1.8663975e-09 -3.6804703e-09 -4.9821637e-09 -384.25392 0 Loop time of 0.672553 on 1 procs for 629 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.289238656 -384.253921723 -384.253921723 Force two-norm initial, final = 15.8323 1.61299e-11 Force max component initial, final = 12.4504 6.21223e-12 Final line search alpha, max atom move = 1 6.21223e-12 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60659 | 0.60659 | 0.60659 | 0.0 | 90.19 Neigh | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.06 Comm | 0.011524 | 0.011524 | 0.011524 | 0.0 | 1.71 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.05323 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 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: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439349 -382.82564 -382.82564 4784.5712 3040.5031 2640.7412 8672.4692 -382.82564 0 1439400 -383.25433 -383.25433 -249.51626 -237.43972 -73.573085 -437.53599 -383.25433 0 1439500 -383.43192 -383.43192 186.82111 303.38832 303.2997 -46.224698 -383.43192 0 1439600 -383.44744 -383.44744 -5.7453841 -73.10851 -5.9186598 61.791017 -383.44744 0 1439700 -383.44799 -383.44799 3.0184975 3.8487698 2.4863803 2.7203426 -383.44799 0 1439800 -383.448 -383.448 2.4514454 1.9327475 2.3114359 3.1101528 -383.448 0 1439867 -383.448 -383.448 -0.00050418782 -0.0018146819 -0.00028137274 0.00058349113 -383.448 0 Loop time of 0.507016 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.825640706 -383.448002721 -383.448002721 Force two-norm initial, final = 11.8521 2.67166e-06 Force max component initial, final = 10.5646 2.24436e-06 Final line search alpha, max atom move = 1 2.24436e-06 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43352 | 0.43352 | 0.43352 | 0.0 | 85.50 Neigh | 0.027118 | 0.027118 | 0.027118 | 0.0 | 5.35 Comm | 0.010763 | 0.010763 | 0.010763 | 0.0 | 2.12 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.11 Other | | 0.03497 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15188 ave 15188 max 15188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15188 Ave neighs/atom = 130.931 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439867 -382.72699 -382.72699 3386.7955 2272.5384 1347.1871 6540.661 -382.72699 0 1439900 -382.94953 -382.94953 1003.2162 2550.8226 1546.7104 -1087.8846 -382.94953 0 1440000 -382.97801 -382.97801 2.8800781 171.24161 -86.336472 -76.264899 -382.97801 0 1440100 -382.97903 -382.97903 0.35267499 4.5570826 0.52484251 -4.0239002 -382.97903 0 1440200 -382.97909 -382.97909 -0.26627786 -0.017474329 -0.69552502 -0.085834222 -382.97909 0 1440300 -382.97909 -382.97909 6.7102706e-06 -0.00033714357 0.00055655589 -0.00019928151 -382.97909 0 1440400 -382.97909 -382.97909 2.1455222e-08 5.1413335e-08 1.4723693e-07 -1.342846e-07 -382.97909 0 1440485 -382.97909 -382.97909 8.8753105e-10 1.1421448e-09 3.6750598e-10 1.1529424e-09 -382.97909 0 Loop time of 0.583429 on 1 procs for 618 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.726992161 -382.979090304 -382.979090304 Force two-norm initial, final = 8.85166 3.70164e-12 Force max component initial, final = 8.0804 1.42278e-12 Final line search alpha, max atom move = 1 1.42278e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50653 | 0.50653 | 0.50653 | 0.0 | 86.82 Neigh | 0.022792 | 0.022792 | 0.022792 | 0.0 | 3.91 Comm | 0.012161 | 0.012161 | 0.012161 | 0.0 | 2.08 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.11 Other | | 0.04122 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15100 Ave neighs/atom = 130.172 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440485 -382.49139 -382.49139 2881.7048 2274.9618 1325.9666 5044.186 -382.49139 0 1440500 -382.58739 -382.58739 -626.38866 -1909.7245 -1039.3294 1069.8879 -382.58739 0 1440600 -382.66883 -382.66883 -422.92506 -659.66494 -635.9276 26.817367 -382.66883 0 1440700 -382.67113 -382.67113 -16.325352 -26.195495 -38.516996 15.736433 -382.67113 0 1440800 -382.67116 -382.67116 0.32054341 0.46116701 0.29177655 0.20868666 -382.67116 0 1440900 -382.67116 -382.67116 0.00029065802 0.0063604855 0.00099932434 -0.0064878358 -382.67116 0 1441000 -382.67116 -382.67116 5.7784822e-07 1.9389545e-06 -3.2234106e-06 3.0180007e-06 -382.67116 0 1441092 -382.67116 -382.67116 -9.2979465e-10 -8.7727014e-10 -3.0267859e-09 1.1146721e-09 -382.67116 0 Loop time of 0.609233 on 1 procs for 607 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.491391284 -382.671157647 -382.671157647 Force two-norm initial, final = 7.15852 7.81865e-12 Force max component initial, final = 6.27561 3.7927e-12 Final line search alpha, max atom move = 1 3.7927e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5375 | 0.5375 | 0.5375 | 0.0 | 88.23 Neigh | 0.01855 | 0.01855 | 0.01855 | 0.0 | 3.04 Comm | 0.011747 | 0.011747 | 0.011747 | 0.0 | 1.93 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.11 Other | | 0.04064 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 128.793 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441092 -382.187 -382.187 2776.094 3085.2793 1007.1015 4235.9011 -382.187 0 1441100 -382.24034 -382.24034 236.90103 -511.81516 -459.90113 1682.4194 -382.24034 0 1441200 -382.33778 -382.33778 39.622983 173.03145 86.450199 -140.6127 -382.33778 0 1441300 -382.33988 -382.33988 -0.19048338 -1.8348447 0.4321849 0.83120964 -382.33988 0 1441400 -382.33989 -382.33989 -0.078065442 0.047920812 -0.21995656 -0.062160581 -382.33989 0 1441500 -382.33989 -382.33989 0.0056569517 0.0064681287 0.0046659779 0.0058367484 -382.33989 0 1441600 -382.33989 -382.33989 5.1713393e-07 -5.0711281e-06 3.0278508e-06 3.5946791e-06 -382.33989 0 1441700 -382.33989 -382.33989 -1.5025216e-09 -2.9356599e-08 1.4645351e-08 1.0203683e-08 -382.33989 0 1441715 -382.33989 -382.33989 9.2792922e-09 1.5607739e-08 8.2065969e-09 4.0235409e-09 -382.33989 0 Loop time of 0.564157 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.186998656 -382.339885471 -382.339885471 Force two-norm initial, final = 6.73479 2.31825e-11 Force max component initial, final = 5.30496 1.96485e-11 Final line search alpha, max atom move = 1 1.96485e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50841 | 0.50841 | 0.50841 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 2.03 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.13 Other | | 0.04344 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 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: 14964 ave 14964 max 14964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14964 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441715 -382.61339 -382.61339 -1230.8085 60.841738 -535.33325 -3217.934 -382.61339 0 1441800 -382.65582 -382.65582 7.4007172 18.787159 10.167271 -6.7522787 -382.65582 0 1441900 -382.65596 -382.65596 0.55393344 0.27105735 0.73648028 0.6542627 -382.65596 0 1442000 -382.65596 -382.65596 0.36873754 0.64756895 0.34489975 0.11374391 -382.65596 0 1442100 -382.65596 -382.65596 0.0023446964 -0.02066973 0.0027505962 0.024953223 -382.65596 0 1442200 -382.65596 -382.65596 5.6068656e-07 6.5498773e-07 2.8797399e-07 7.3909797e-07 -382.65596 0 1442291 -382.65596 -382.65596 2.1900842e-09 5.7136559e-09 -1.8856966e-09 2.7422933e-09 -382.65596 0 Loop time of 0.547709 on 1 procs for 576 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.613387702 -382.655958764 -382.655958764 Force two-norm initial, final = 4.15192 3.38581e-11 Force max component initial, final = 4.05536 8.4371e-12 Final line search alpha, max atom move = 1 8.4371e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49625 | 0.49625 | 0.49625 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010582 | 0.010582 | 0.010582 | 0.0 | 1.93 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.12 Other | | 0.04014 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442291 -381.8859 -381.8859 2341.8524 3302.6122 522.77835 3200.1667 -381.8859 0 1442300 -381.98582 -381.98582 -1263.6498 -2584.3285 -191.56299 -1015.0578 -381.98582 0 1442400 -382.05644 -382.05644 39.934158 46.781921 -137.13951 210.16006 -382.05644 0 1442500 -382.06093 -382.06093 -4.0966094 0.2295917 -5.8460694 -6.6733505 -382.06093 0 1442600 -382.06103 -382.06103 0.60312745 2.4511061 -1.6699129 1.0281892 -382.06103 0 1442700 -382.06103 -382.06103 0.4564423 0.74265075 0.27960309 0.34707306 -382.06103 0 1442800 -382.06103 -382.06103 0.082724696 -0.023738571 0.091863567 0.18004909 -382.06103 0 1442900 -382.06103 -382.06103 0.0042224287 -0.0071950388 0.012659175 0.0072031501 -382.06103 0 Loop time of 0.545977 on 1 procs for 609 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.885902368 -382.06103211 -382.06103211 Force two-norm initial, final = 5.91912 2.30547e-05 Force max component initial, final = 4.15053 1.59974e-05 Final line search alpha, max atom move = 1 1.59974e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49317 | 0.49317 | 0.49317 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011013 | 0.011013 | 0.011013 | 0.0 | 2.02 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.13 Other | | 0.04099 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14936 ave 14936 max 14936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14936 Ave neighs/atom = 128.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442900 -381.09001 -381.09001 2505.8223 3636.342 509.03847 3372.0865 -381.09001 0 1443000 -381.33725 -381.33725 -7.8897779 -24.014381 -178.37397 178.71902 -381.33725 0 1443100 -381.33802 -381.33802 0.73321487 -0.54772914 0.55656415 2.1908096 -381.33802 0 1443200 -381.33803 -381.33803 0.1537871 0.11076719 0.20468504 0.14590906 -381.33803 0 1443300 -381.33803 -381.33803 -3.7052057e-06 9.065541e-05 -3.2154695e-05 -6.9616331e-05 -381.33803 0 1443400 -381.33803 -381.33803 -3.4468442e-09 -7.906022e-09 -3.8204108e-09 1.3859002e-09 -381.33803 0 1443416 -381.33803 -381.33803 2.6151285e-09 -1.7736847e-09 -4.1755849e-09 1.3794655e-08 -381.33803 0 Loop time of 0.456954 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.090013069 -381.338027092 -381.338027092 Force two-norm initial, final = 6.53796 1.91642e-11 Force max component initial, final = 4.59446 1.74455e-11 Final line search alpha, max atom move = 1 1.74455e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41365 | 0.41365 | 0.41365 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088925 | 0.0088925 | 0.0088925 | 0.0 | 1.95 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.12 Other | | 0.03377 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443416 -380.30409 -380.30409 2633.3414 3303.6383 511.47651 4084.9095 -380.30409 0 1443500 -380.58548 -380.58548 -99.963815 -238.31603 -122.05452 60.479108 -380.58548 0 1443600 -380.58996 -380.58996 -16.910711 -21.629768 -25.59357 -3.5087961 -380.58996 0 1443700 -380.59 -380.59 1.7127047 2.5733427 1.5027476 1.0620237 -380.59 0 1443800 -380.59 -380.59 -0.23888519 -0.31932499 -0.14699471 -0.25033588 -380.59 0 1443900 -380.59 -380.59 -1.1420784e-05 -1.1418146e-05 -5.4489467e-05 3.1645262e-05 -380.59 0 1444000 -380.59 -380.59 -2.474583e-09 1.6850871e-07 -5.672183e-09 -1.7026027e-07 -380.59 0 1444095 -380.59 -380.59 -1.6620538e-09 2.7288782e-10 4.1838255e-09 -9.4428746e-09 -380.59 0 Loop time of 0.615825 on 1 procs for 679 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.304087141 -380.58999877 -380.58999877 Force two-norm initial, final = 7.07803 1.35205e-11 Force max component initial, final = 5.18734 1.2002e-11 Final line search alpha, max atom move = 1 1.2002e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55532 | 0.55532 | 0.55532 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 2.01 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.13 Other | | 0.04726 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444095 -379.74835 -379.74835 2597.8054 3056.7634 493.99884 4242.6541 -379.74835 0 1444100 -379.94382 -379.94382 -1248.5678 -1229.1743 -968.20308 -1548.3261 -379.94382 0 1444200 -380.02569 -380.02569 -57.407494 17.674036 26.117988 -216.01451 -380.02569 0 1444300 -380.03192 -380.03192 -33.170972 5.4913485 -10.637486 -94.36678 -380.03192 0 1444400 -380.03235 -380.03235 -2.5089561 -7.8189811 -5.5487576 5.8408706 -380.03235 0 1444500 -380.03236 -380.03236 0.45479937 0.15184445 -0.42167363 1.6342273 -380.03236 0 1444600 -380.03236 -380.03236 -0.038872309 -0.04834797 -0.047017907 -0.02125105 -380.03236 0 1444700 -380.03236 -380.03236 -0.0038449756 0.0031557163 -0.001867497 -0.012823146 -380.03236 0 1444800 -380.03236 -380.03236 -4.5036736e-05 -5.2883073e-05 -4.6438224e-05 -3.5788912e-05 -380.03236 0 1444886 -380.03236 -380.03236 -1.9055493e-08 4.8598095e-08 -1.9135591e-08 -8.6628981e-08 -380.03236 0 Loop time of 0.704313 on 1 procs for 791 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.748353384 -380.032363738 -380.032363738 Force two-norm initial, final = 7.14861 1.5558e-10 Force max component initial, final = 5.41993 1.10796e-10 Final line search alpha, max atom move = 1 1.10796e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63093 | 0.63093 | 0.63093 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014107 | 0.014107 | 0.014107 | 0.0 | 2.00 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.05826 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182 ave 2182 max 2182 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444886 -379.51193 -379.51193 1264.3009 968.37613 105.21239 2719.3143 -379.51193 0 1444900 -379.67148 -379.67148 38.51314 60.08453 -95.828756 151.28365 -379.67148 0 1445000 -379.69806 -379.69806 -10.181103 -100.95788 95.473868 -25.059294 -379.69806 0 1445100 -379.69995 -379.69995 -8.1420897 -15.68001 3.0839422 -11.830201 -379.69995 0 1445200 -379.69998 -379.69998 -0.3342394 0.44591191 -1.5927681 0.14413802 -379.69998 0 1445300 -379.69998 -379.69998 -0.028231091 -0.048539182 -0.010775073 -0.025379018 -379.69998 0 1445375 -379.69998 -379.69998 0.0007175237 -0.0018840855 -0.0031947678 0.0072314244 -379.69998 0 Loop time of 0.453663 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.51192827 -379.699976287 -379.699976287 Force two-norm initial, final = 4.28118 1.05021e-05 Force max component initial, final = 3.49542 9.29735e-06 Final line search alpha, max atom move = 1 9.29735e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4101 | 0.4101 | 0.4101 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086877 | 0.0086877 | 0.0086877 | 0.0 | 1.92 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.12 Other | | 0.03424 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445375 -379.37646 -379.37646 357.94826 -110.84358 -332.91731 1517.6057 -379.37646 0 1445400 -379.53669 -379.53669 496.45543 0.62600294 445.59447 1043.1458 -379.53669 0 1445500 -379.56529 -379.56529 -23.287898 -80.139261 19.610169 -9.334603 -379.56529 0 1445600 -379.56607 -379.56607 2.4913859 -13.782241 -21.448292 42.704691 -379.56607 0 1445700 -379.56612 -379.56612 -0.48545464 -0.35298635 -0.96421061 -0.13916694 -379.56612 0 1445780 -379.56612 -379.56612 0.0002854101 0.001257536 -0.00043951591 3.8210244e-05 -379.56612 0 Loop time of 0.356412 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.376457066 -379.566117535 -379.566117535 Force two-norm initial, final = 2.84001 1.74778e-06 Force max component initial, final = 1.95657 1.62541e-06 Final line search alpha, max atom move = 1 1.62541e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32238 | 0.32238 | 0.32238 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071087 | 0.0071087 | 0.0071087 | 0.0 | 1.99 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.13 Other | | 0.02638 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445780 -379.49086 -379.49086 -537.37714 -768.79508 -775.6183 -67.718051 -379.49086 0 1445800 -379.63992 -379.63992 181.25427 228.40665 337.55027 -22.194121 -379.63992 0 1445900 -379.65188 -379.65188 -19.038292 -6.7152858 -33.1294 -17.27019 -379.65188 0 1446000 -379.65214 -379.65214 2.8076544 3.9397103 5.2476895 -0.76443648 -379.65214 0 1446100 -379.65214 -379.65214 0.23094883 0.78549139 0.027002593 -0.11964751 -379.65214 0 1446200 -379.65214 -379.65214 0.13354828 0.20828429 0.12617006 0.066190466 -379.65214 0 1446300 -379.65214 -379.65214 -4.6193983e-06 1.8734261e-05 -6.2349121e-05 2.9756666e-05 -379.65214 0 1446400 -379.65214 -379.65214 3.4543999e-08 2.5768448e-08 3.7180258e-08 4.0683291e-08 -379.65214 0 1446499 -379.65214 -379.65214 4.7378229e-09 5.3139693e-09 4.9632609e-09 3.9362385e-09 -379.65214 0 Loop time of 0.659636 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.490859813 -379.652144216 -379.652144216 Force two-norm initial, final = 2.26973 1.14634e-11 Force max component initial, final = 1.00186 6.8668e-12 Final line search alpha, max atom move = 1 6.8668e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59346 | 0.59346 | 0.59346 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01323 | 0.01323 | 0.01323 | 0.0 | 2.01 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.12 Other | | 0.05202 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446499 -379.73396 -379.73396 -1249.7002 -1943.8792 -870.76419 -934.45729 -379.73396 0 1446500 -379.73646 -379.73646 444.09828 91.105029 650.39619 590.79362 -379.73646 0 1446600 -379.9044 -379.9044 -14.088288 -7.7202062 -35.265954 0.72129678 -379.9044 0 1446700 -379.9045 -379.9045 -1.0041938 -2.837497 -3.5751906 3.4001061 -379.9045 0 1446800 -379.9045 -379.9045 0.027161211 1.0736288 0.10341918 -1.0955644 -379.9045 0 1446900 -379.9045 -379.9045 0.0003171017 -0.0029018272 0.0030546891 0.00079844313 -379.9045 0 1446982 -379.9045 -379.9045 -1.2260342e-06 8.3737935e-06 -1.1427663e-06 -1.090913e-05 -379.9045 0 Loop time of 0.427707 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.733960737 -379.904504058 -379.904504058 Force two-norm initial, final = 3.40201 1.80686e-08 Force max component initial, final = 2.51038 1.40765e-08 Final line search alpha, max atom move = 1 1.40765e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38599 | 0.38599 | 0.38599 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085437 | 0.0085437 | 0.0085437 | 0.0 | 2.00 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.13 Other | | 0.03252 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446982 -380.12626 -380.12626 -1413.9666 -1759.7538 -1038.9032 -1443.2426 -380.12626 0 1447000 -380.27273 -380.27273 18.983888 -56.953675 15.067908 98.837431 -380.27273 0 1447100 -380.29503 -380.29503 92.129378 -34.020864 266.98311 43.425888 -380.29503 0 1447200 -380.29555 -380.29555 -1.1114344 0.32182686 -3.9773966 0.32126648 -380.29555 0 1447300 -380.29555 -380.29555 -0.0077285307 -0.040746793 0.017164457 0.0003967441 -380.29555 0 1447362 -380.29555 -380.29555 -0.006315531 -0.0078883399 -0.006151534 -0.0049067191 -380.29555 0 Loop time of 0.343749 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.126258058 -380.295547921 -380.295547921 Force two-norm initial, final = 3.4767 1.4697e-05 Force max component initial, final = 2.26827 1.01283e-05 Final line search alpha, max atom move = 1 1.01283e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31135 | 0.31135 | 0.31135 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068328 | 0.0068328 | 0.0068328 | 0.0 | 1.99 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.12 Other | | 0.02506 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447362 -380.58313 -380.58313 -1618.7686 -2209.9303 -1309.2132 -1337.1625 -380.58313 0 1447400 -380.76526 -380.76526 -150.07641 -114.34737 -217.64716 -118.23471 -380.76526 0 1447500 -380.78966 -380.78966 -17.151329 -8.6149355 -18.208894 -24.630158 -380.78966 0 1447600 -380.78972 -380.78972 0.081056151 0.37581162 -0.20053887 0.067895695 -380.78972 0 1447700 -380.78972 -380.78972 0.037578588 0.17171141 -0.068497385 0.0095217429 -380.78972 0 1447789 -380.78972 -380.78972 -0.00029285123 0.00048154035 -0.00067841554 -0.00068167849 -380.78972 0 Loop time of 0.38922 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.583125393 -380.789715294 -380.789715294 Force two-norm initial, final = 3.90934 1.38274e-06 Force max component initial, final = 2.83617 8.74411e-07 Final line search alpha, max atom move = 1 8.74411e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35235 | 0.35235 | 0.35235 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075004 | 0.0075004 | 0.0075004 | 0.0 | 1.93 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.12 Other | | 0.02881 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447789 -381.09643 -381.09643 -1831.7363 -2394.351 -1354.7375 -1746.1203 -381.09643 0 1447800 -381.23685 -381.23685 -223.18165 -143.59933 -444.27797 -81.667665 -381.23685 0 1447900 -381.38295 -381.38295 -3.4353836 -72.876079 47.254903 15.315025 -381.38295 0 1448000 -381.38437 -381.38437 -6.6432074 -10.371925 -6.2609795 -3.2967178 -381.38437 0 1448100 -381.38439 -381.38439 -0.91148006 -0.039422773 -1.9840833 -0.71093415 -381.38439 0 1448200 -381.38439 -381.38439 0.0013377488 0.0016010859 0.0006342416 0.0017779189 -381.38439 0 1448300 -381.38439 -381.38439 2.2207055e-06 1.5774872e-06 2.318699e-06 2.7659303e-06 -381.38439 0 1448369 -381.38439 -381.38439 -8.0439913e-09 6.1576153e-09 -2.4983311e-08 -5.3062786e-09 -381.38439 0 Loop time of 0.524727 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.096432445 -381.384386789 -381.384386789 Force two-norm initial, final = 4.25187 3.36421e-11 Force max component initial, final = 3.05751 3.16795e-11 Final line search alpha, max atom move = 1 3.16795e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46451 | 0.46451 | 0.46451 | 0.0 | 88.52 Neigh | 0.0094929 | 0.0094929 | 0.0094929 | 0.0 | 1.81 Comm | 0.010862 | 0.010862 | 0.010862 | 0.0 | 2.07 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.13 Other | | 0.03907 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448369 -381.69626 -381.69626 -2428.0257 -3747.1491 -1639.9516 -1896.9764 -381.69626 0 1448400 -383.49835 -383.49835 4653.0531 10760.332 -2714.374 5913.2013 -383.49835 0 1448500 -384.71304 -384.71304 -24.178057 -23.135208 -46.608217 -2.7907449 -384.71304 0 1448600 -384.71579 -384.71579 -10.423484 -7.4708839 -40.991751 17.192182 -384.71579 0 1448695 -384.71584 -384.71584 -0.001461577 -0.0017415353 -0.0014553666 -0.0011878292 -384.71584 0 Loop time of 0.329418 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.696257484 -384.715837074 -384.715837074 Force two-norm initial, final = 5.74953 4.25282e-06 Force max component initial, final = 4.74859 2.15837e-06 Final line search alpha, max atom move = 1 2.15837e-06 Iterations, force evaluations = 326 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28491 | 0.28491 | 0.28491 | 0.0 | 86.49 Neigh | 0.014586 | 0.014586 | 0.014586 | 0.0 | 4.43 Comm | 0.0066266 | 0.0066266 | 0.0066266 | 0.0 | 2.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.12 Other | | 0.02283 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2136 ave 2136 max 2136 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: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15076 Ave neighs/atom = 129.966 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448695 -384.81187 -384.81187 -1168.8314 -1570.7044 -889.68986 -1046.1 -384.81187 0 1448700 -384.859 -384.859 -69.979054 184.57013 22.050876 -416.55817 -384.859 0 1448800 -384.884 -384.884 22.70199 4.594652 59.489132 4.0221848 -384.884 0 1448900 -384.88434 -384.88434 0.20405929 1.7564771 8.1597618 -9.304061 -384.88434 0 1449000 -384.88434 -384.88434 -0.23763946 0.29343062 -1.2180718 0.21172282 -384.88434 0 1449100 -384.88434 -384.88434 -0.049067532 -0.049903623 -0.037998602 -0.059300371 -384.88434 0 1449200 -384.88434 -384.88434 9.5604974e-06 5.4087866e-06 9.8089509e-06 1.3463755e-05 -384.88434 0 1449300 -384.88434 -384.88434 2.0446898e-09 -3.6093729e-09 1.2841601e-08 -3.0981587e-09 -384.88434 0 1449340 -384.88434 -384.88434 2.411126e-09 2.8984931e-09 2.6993956e-09 1.6354893e-09 -384.88434 0 Loop time of 0.588304 on 1 procs for 645 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.811873841 -384.884339363 -384.884339363 Force two-norm initial, final = 2.67461 6.13649e-12 Force max component initial, final = 1.94029 3.57995e-12 Final line search alpha, max atom move = 1 3.57995e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53379 | 0.53379 | 0.53379 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011261 | 0.011261 | 0.011261 | 0.0 | 1.91 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.12 Other | | 0.04243 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449340 -384.93652 -384.93652 -953.78714 -1179.3541 -480.21811 -1201.7892 -384.93652 0 1449400 -384.98477 -384.98477 -81.793194 -302.64512 -100.97284 158.23838 -384.98477 0 1449500 -384.98692 -384.98692 -10.962229 -22.231976 -11.439032 0.7843217 -384.98692 0 1449600 -384.98693 -384.98693 -0.00090948736 0.040316557 -0.0095758647 -0.033469154 -384.98693 0 1449700 -384.98693 -384.98693 1.5925161e-06 1.6394651e-06 2.355542e-06 7.8254118e-07 -384.98693 0 1449800 -384.98693 -384.98693 -6.5881179e-10 -1.2373501e-09 -7.778292e-10 3.8743918e-11 -384.98693 0 1449877 -384.98693 -384.98693 -4.9332796e-10 -5.9294863e-09 6.8047722e-09 -2.3552698e-09 -384.98693 0 Loop time of 0.492775 on 1 procs for 537 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.936515025 -384.98692569 -384.98692569 Force two-norm initial, final = 2.25001 1.16242e-11 Force max component initial, final = 1.48233 8.38462e-12 Final line search alpha, max atom move = 1 8.38462e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44466 | 0.44466 | 0.44466 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010139 | 0.010139 | 0.010139 | 0.0 | 2.06 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.12 Other | | 0.03728 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 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: 15080 ave 15080 max 15080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15080 Ave neighs/atom = 130 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449877 -385.05264 -385.05264 -742.55838 -606.18157 -425.67899 -1195.8146 -385.05264 0 1449900 -385.09154 -385.09154 -159.43898 58.472093 -64.800652 -471.98838 -385.09154 0 1450000 -385.09546 -385.09546 36.184772 45.012182 52.355504 11.18663 -385.09546 0 1450100 -385.0955 -385.0955 0.69007937 0.12702325 1.7087623 0.23445261 -385.0955 0 1450200 -385.0955 -385.0955 -0.078853447 -0.19678956 -0.29753285 0.25776208 -385.0955 0 1450300 -385.0955 -385.0955 0.0011125625 0.0017040665 -0.00033572346 0.0019693443 -385.0955 0 1450400 -385.0955 -385.0955 0.00039638302 0.00053539437 0.00034670232 0.00030705238 -385.0955 0 1450500 -385.0955 -385.0955 8.6566205e-06 2.0931602e-05 1.0269568e-05 -5.2313092e-06 -385.0955 0 1450600 -385.0955 -385.0955 3.4253226e-07 3.5466755e-07 3.6415043e-07 3.0877881e-07 -385.0955 0 1450645 -385.0955 -385.0955 2.5907576e-11 3.8140282e-09 -6.6112798e-10 -3.0751775e-09 -385.0955 0 Loop time of 0.719348 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.052635651 -385.095501603 -385.095501603 Force two-norm initial, final = 1.84521 7.28614e-12 Force max component initial, final = 1.47346 4.69647e-12 Final line search alpha, max atom move = 1 4.69647e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65325 | 0.65325 | 0.65325 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 1.88 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.12 Other | | 0.0515 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15084 ave 15084 max 15084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15084 Ave neighs/atom = 130.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450645 -385.18094 -385.18094 -214.56413 106.13538 -13.019253 -736.80852 -385.18094 0 1450700 -385.22161 -385.22161 20.646541 140.10116 -263.91239 185.75085 -385.22161 0 1450800 -385.22298 -385.22298 2.1435388 2.3173069 1.424402 2.6889075 -385.22298 0 1450900 -385.223 -385.223 0.67915985 1.0677197 0.55804133 0.41171857 -385.223 0 1451000 -385.223 -385.223 0.001398558 0.0014883121 0.0013703642 0.0013369976 -385.223 0 1451008 -385.223 -385.223 6.3461933e-05 1.555569e-05 8.1135271e-05 9.3694839e-05 -385.223 0 Loop time of 0.328203 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.180936029 -385.222995743 -385.222995743 Force two-norm initial, final = 1.10105 2.54093e-07 Force max component initial, final = 0.906981 1.15357e-07 Final line search alpha, max atom move = 1 1.15357e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29767 | 0.29767 | 0.29767 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062521 | 0.0062521 | 0.0062521 | 0.0 | 1.90 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.12 Other | | 0.02381 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2143 ave 2143 max 2143 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: 15104 ave 15104 max 15104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15104 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451008 -385.33438 -385.33438 -75.508939 589.69542 67.243632 -883.46587 -385.33438 0 1451100 -385.383 -385.383 -96.627775 -121.96509 -22.045148 -145.87309 -385.383 0 1451200 -385.38324 -385.38324 -3.3648435 -6.0404162 0.56399071 -4.6181049 -385.38324 0 1451300 -385.38325 -385.38325 2.70777 6.2057089 -0.10638539 2.0239866 -385.38325 0 1451400 -385.38325 -385.38325 0.0054574477 0.0068970065 -0.014620036 0.024095373 -385.38325 0 1451450 -385.38325 -385.38325 -0.00019645894 -0.00029858699 0.00027122072 -0.00056201055 -385.38325 0 Loop time of 0.411839 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.334375484 -385.383247845 -385.383247845 Force two-norm initial, final = 1.41534 4.15128e-06 Force max component initial, final = 1.08727 9.11051e-07 Final line search alpha, max atom move = 1 9.11051e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36671 | 0.36671 | 0.36671 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012189 | 0.012189 | 0.012189 | 0.0 | 2.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.12 Other | | 0.03238 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451450 -385.33395 -385.33395 592.26548 2947.7652 -5.0382848 -1165.9305 -385.33395 0 1451500 -385.55091 -385.55091 -41.764481 -66.603044 268.11844 -326.80884 -385.55091 0 1451600 -385.73726 -385.73726 31.891777 38.316819 62.323917 -4.9654042 -385.73726 0 1451700 -385.74185 -385.74185 25.507479 7.6040878 38.216208 30.702142 -385.74185 0 1451800 -385.74208 -385.74208 1.4227301 1.9906703 1.0992174 1.1783025 -385.74208 0 1451900 -385.74208 -385.74208 0.23816714 0.12671566 0.6053102 -0.017524447 -385.74208 0 1452000 -385.74208 -385.74208 0.047539782 0.09953098 -0.030356238 0.073444604 -385.74208 0 1452100 -385.74208 -385.74208 0.029561556 0.072798589 -0.0095402973 0.025426375 -385.74208 0 1452200 -385.74208 -385.74208 0.0026607103 -0.0058791348 0.0044814947 0.0093797711 -385.74208 0 1452300 -385.74208 -385.74208 -4.0965238e-05 -1.1934766e-05 -5.88963e-05 -5.2064649e-05 -385.74208 0 1452400 -385.74208 -385.74208 -2.3940405e-07 -2.4072179e-07 -2.0632134e-07 -2.7116902e-07 -385.74208 0 1452455 -385.74208 -385.74208 -2.6554714e-08 -5.4169728e-08 -1.3065067e-08 -1.2429347e-08 -385.74208 0 Loop time of 0.915063 on 1 procs for 1005 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.333950346 -385.742081123 -385.742081123 Force two-norm initial, final = 3.91746 7.11801e-11 Force max component initial, final = 3.62289 6.50949e-11 Final line search alpha, max atom move = 1 6.50949e-11 Iterations, force evaluations = 1005 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8312 | 0.8312 | 0.8312 | 0.0 | 90.84 Neigh | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.05 Comm | 0.017614 | 0.017614 | 0.017614 | 0.0 | 1.92 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.12 Other | | 0.06457 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452455 -385.36449 -385.36449 1181.8056 5404.6631 59.301784 -1918.5479 -385.36449 0 1452500 -386.14476 -386.14476 -140.15247 -470.70896 221.94917 -171.69762 -386.14476 0 1452600 -386.27498 -386.27498 172.16031 361.64025 86.356563 68.484114 -386.27498 0 1452700 -386.27662 -386.27662 0.095695343 0.12404073 0.091415019 0.071630276 -386.27662 0 1452800 -386.27662 -386.27662 0.0012373915 0.00164447 0.00065996229 0.0014077423 -386.27662 0 1452876 -386.27662 -386.27662 5.377815e-09 2.7576414e-09 1.1503705e-08 1.872099e-09 -386.27662 0 Loop time of 0.400652 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.364485438 -386.276616589 -386.276616589 Force two-norm initial, final = 7.01705 3.10362e-11 Force max component initial, final = 6.54988 1.38052e-11 Final line search alpha, max atom move = 1 1.38052e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36177 | 0.36177 | 0.36177 | 0.0 | 90.29 Neigh | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.10 Comm | 0.0077958 | 0.0077958 | 0.0077958 | 0.0 | 1.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.03014 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452876 -385.19571 -385.19571 2483.4451 4913.9506 226.36444 2310.0201 -385.19571 0 1452900 -385.6627 -385.6627 -36.782012 -8.2066628 -289.30007 187.16069 -385.6627 0 1453000 -385.66419 -385.66419 -2.8813933 10.236786 -2.1003021 -16.780664 -385.66419 0 1453100 -385.6642 -385.6642 -0.031106846 -0.14172911 -0.043234891 0.091643463 -385.6642 0 1453200 -385.6642 -385.6642 -4.2174439e-05 -4.5237515e-05 -6.7432653e-05 -1.385315e-05 -385.6642 0 1453300 -385.6642 -385.6642 2.2110998e-09 2.1504291e-08 -2.8904803e-08 1.4033811e-08 -385.6642 0 1453324 -385.6642 -385.6642 4.6856959e-09 4.3721146e-09 7.5306299e-09 2.1543431e-09 -385.6642 0 Loop time of 0.434859 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.195713022 -385.664196001 -385.664196001 Force two-norm initial, final = 6.79699 1.1165e-11 Force max component initial, final = 5.88688 9.04938e-12 Final line search alpha, max atom move = 1 9.04938e-12 Iterations, force evaluations = 448 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39601 | 0.39601 | 0.39601 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079799 | 0.0079799 | 0.0079799 | 0.0 | 1.84 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.14 Other | | 0.03019 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15764 ave 15764 max 15764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15764 Ave neighs/atom = 135.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453324 -382.98584 -382.98584 5143.6407 7045.3761 -394.01442 8779.5604 -382.98584 0 1453400 -383.86948 -383.86948 -28.753645 -29.271745 -106.49298 49.503793 -383.86948 0 1453500 -383.89091 -383.89091 -5.2262382 8.8847744 19.732182 -44.295671 -383.89091 0 1453600 -383.89116 -383.89116 -2.1549326 -2.2073891 -2.8579963 -1.3994123 -383.89116 0 1453700 -383.89116 -383.89116 -0.01749334 0.047477919 -0.029026552 -0.070931387 -383.89116 0 1453727 -383.89116 -383.89116 0.028138131 0.0081948366 0.025523847 0.050695709 -383.89116 0 Loop time of 0.359178 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.985840484 -383.891158406 -383.891158406 Force two-norm initial, final = 13.8316 6.97881e-05 Force max component initial, final = 10.5343 6.03525e-05 Final line search alpha, max atom move = 1 6.03525e-05 Iterations, force evaluations = 403 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32462 | 0.32462 | 0.32462 | 0.0 | 90.38 Neigh | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.11 Comm | 0.0085001 | 0.0085001 | 0.0085001 | 0.0 | 2.37 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.12 Other | | 0.02515 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2118 ave 2118 max 2118 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: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453727 -381.42964 -381.42964 4346.897 2621.6344 -603.19459 11022.251 -381.42964 0 1453800 -382.54285 -382.54285 -298.43464 374.46952 -418.67585 -851.0976 -382.54285 0 1453900 -382.78268 -382.78268 321.84492 391.60729 443.04044 130.88701 -382.78268 0 1454000 -382.78806 -382.78806 5.0274337 4.8248485 4.8117283 5.4457243 -382.78806 0 1454100 -382.78808 -382.78808 -6.7218051 -7.8621647 -7.7571522 -4.5460983 -382.78808 0 1454200 -382.78808 -382.78808 -0.093744072 -0.14645869 -0.066346175 -0.068427352 -382.78808 0 1454300 -382.78808 -382.78808 0.0042456526 -0.0074339512 0.019733707 0.00043720164 -382.78808 0 1454400 -382.78808 -382.78808 0.0085008094 0.003593594 0.019428029 0.0024808055 -382.78808 0 1454500 -382.78808 -382.78808 -2.0435541e-05 -2.4527479e-05 -2.3400213e-05 -1.337893e-05 -382.78808 0 1454600 -382.78808 -382.78808 1.3307105e-08 -1.3644097e-09 3.6275104e-08 5.010622e-09 -382.78808 0 1454700 -382.78808 -382.78808 8.2135942e-10 -8.3619885e-10 3.6922045e-09 -3.9192742e-10 -382.78808 0 1454701 -382.78808 -382.78808 -6.3288837e-09 -6.5088847e-09 -6.0557017e-09 -6.4220648e-09 -382.78808 0 Loop time of 0.928435 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.429637547 -382.788081899 -382.788081899 Force two-norm initial, final = 14.1135 1.42986e-11 Force max component initial, final = 13.3441 8.11384e-12 Final line search alpha, max atom move = 1 8.11384e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83531 | 0.83531 | 0.83531 | 0.0 | 89.97 Neigh | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.09 Comm | 0.017337 | 0.017337 | 0.017337 | 0.0 | 1.87 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.12 Other | | 0.07366 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454701 -381.58844 -381.58844 3740.6675 1791.4069 69.062715 9361.5329 -381.58844 0 1454800 -381.95286 -381.95286 -31.474953 -2.6290705 -93.295024 1.4992368 -381.95286 0 1454900 -381.95433 -381.95433 3.7326218 21.468671 -22.735414 12.464608 -381.95433 0 1455000 -381.95437 -381.95437 1.6801344 2.0437416 0.88099118 2.1156704 -381.95437 0 1455100 -381.95437 -381.95437 -0.81937333 -0.42854752 -3.3569855 1.327413 -381.95437 0 1455200 -381.95437 -381.95437 -0.24473814 -0.34314533 -0.44032648 0.049257397 -381.95437 0 1455300 -381.95437 -381.95437 -0.21462123 -0.30807775 -0.26412563 -0.071660322 -381.95437 0 1455400 -381.95437 -381.95437 -0.1090546 -0.13845122 -0.20837535 0.019662775 -381.95437 0 1455500 -381.95437 -381.95437 0.027022939 0.019719968 0.032730355 0.028618496 -381.95437 0 1455600 -381.95437 -381.95437 1.3599162e-06 1.1183557e-05 4.5062906e-06 -1.1610099e-05 -381.95437 0 1455700 -381.95437 -381.95437 -9.2483308e-08 -1.1714668e-07 -1.4223697e-07 -1.8066276e-08 -381.95437 0 1455765 -381.95437 -381.95437 -1.4053771e-08 -2.6401629e-08 6.1135999e-10 -1.6371044e-08 -381.95437 0 Loop time of 0.998738 on 1 procs for 1064 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.58843968 -381.954373473 -381.954373473 Force two-norm initial, final = 11.9265 3.87713e-11 Force max component initial, final = 11.5462 3.28742e-11 Final line search alpha, max atom move = 1 3.28742e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88254 | 0.88254 | 0.88254 | 0.0 | 88.37 Neigh | 0.021859 | 0.021859 | 0.021859 | 0.0 | 2.19 Comm | 0.020865 | 0.020865 | 0.020865 | 0.0 | 2.09 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.12 Other | | 0.07213 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 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: 15060 ave 15060 max 15060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15060 Ave neighs/atom = 129.828 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455765 -381.25741 -381.25741 3266.9694 1305.8855 121.65132 8373.3713 -381.25741 0 1455800 -381.53271 -381.53271 -793.49882 -4072.6413 818.53109 873.61379 -381.53271 0 1455900 -381.5855 -381.5855 -17.428854 -20.918715 -31.419196 0.051350219 -381.5855 0 1456000 -381.58584 -381.58584 -0.35883217 -0.33704444 -17.620777 16.881325 -381.58584 0 1456100 -381.58589 -381.58589 -0.69033462 -0.83341511 -0.86084438 -0.37674437 -381.58589 0 1456200 -381.5859 -381.5859 0.313054 0.53066383 -1.6592412 2.0677394 -381.5859 0 1456300 -381.5859 -381.5859 -0.10266233 -0.19365415 -0.05395957 -0.060373261 -381.5859 0 1456400 -381.5859 -381.5859 0.039398337 0.010632789 -0.10711189 0.21467412 -381.5859 0 1456500 -381.5859 -381.5859 0.020890625 0.042409149 -0.0034570673 0.023719792 -381.5859 0 1456600 -381.5859 -381.5859 0.0005161476 0.00033003483 -0.0001679789 0.0013863869 -381.5859 0 1456700 -381.5859 -381.5859 0.00012822031 0.00016709969 0.0001759485 4.1612751e-05 -381.5859 0 1456800 -381.5859 -381.5859 4.7787166e-07 -8.8286966e-07 1.5785908e-06 7.3789386e-07 -381.5859 0 1456900 -381.5859 -381.5859 -1.4725372e-08 -5.925848e-08 -3.6119353e-08 5.1201715e-08 -381.5859 0 1456955 -381.5859 -381.5859 -4.0014689e-08 -8.3692768e-09 -4.7480785e-08 -6.4194004e-08 -381.5859 0 Loop time of 1.08939 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.257412924 -381.585896261 -381.585896261 Force two-norm initial, final = 10.6581 1.00477e-10 Force max component initial, final = 10.405 7.95426e-11 Final line search alpha, max atom move = 1 7.95426e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98379 | 0.98379 | 0.98379 | 0.0 | 90.31 Neigh | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.11 Comm | 0.021894 | 0.021894 | 0.021894 | 0.0 | 2.01 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.03 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.13 Other | | 0.08083 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 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: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 128.655 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456955 -381.33667 -381.33667 1852.3179 655.71409 179.77903 4721.4606 -381.33667 0 1457000 -381.45555 -381.45555 454.07515 222.01158 618.2935 521.92037 -381.45555 0 1457100 -381.47424 -381.47424 -9.5051611 13.772398 -21.993184 -20.294698 -381.47424 0 1457200 -381.47457 -381.47457 0.062300721 -0.4640519 0.6550214 -0.0040673411 -381.47457 0 1457300 -381.47457 -381.47457 0.012304949 -0.038869328 0.023073309 0.052710866 -381.47457 0 1457338 -381.47457 -381.47457 0.0014585906 0.0015250802 0.0013939451 0.0014567465 -381.47457 0 Loop time of 0.344489 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.336673309 -381.474567853 -381.474567853 Force two-norm initial, final = 6.07209 3.61387e-06 Force max component initial, final = 5.93692 1.92984e-06 Final line search alpha, max atom move = 1 1.92984e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3088 | 0.3088 | 0.3088 | 0.0 | 89.64 Neigh | 0.003293 | 0.003293 | 0.003293 | 0.0 | 0.96 Comm | 0.0068235 | 0.0068235 | 0.0068235 | 0.0 | 1.98 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.13 Other | | 0.02504 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14952 ave 14952 max 14952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14952 Ave neighs/atom = 128.897 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457338 -381.422 -381.422 1305.9442 1045.7065 89.549198 2782.5768 -381.422 0 1457400 -381.46433 -381.46433 12.189369 16.634431 52.921528 -32.987851 -381.46433 0 1457500 -381.46774 -381.46774 21.507008 61.368684 -19.593009 22.74535 -381.46774 0 1457600 -381.46795 -381.46795 2.6318447 7.0736028 -1.466717 2.2886482 -381.46795 0 1457700 -381.46796 -381.46796 -0.39316403 -0.44170724 -0.46632576 -0.27145909 -381.46796 0 1457800 -381.46796 -381.46796 -0.0016299051 9.2571008e-05 -0.0038236756 -0.0011586108 -381.46796 0 1457829 -381.46796 -381.46796 -0.00051043533 -0.0011815797 0.00063372432 -0.00098345057 -381.46796 0 Loop time of 0.441261 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.421998168 -381.467957611 -381.467957611 Force two-norm initial, final = 3.84627 2.20376e-06 Force max component initial, final = 3.52222 1.49881e-06 Final line search alpha, max atom move = 1 1.49881e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39737 | 0.39737 | 0.39737 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096989 | 0.0096989 | 0.0096989 | 0.0 | 2.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.12 Other | | 0.03354 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14848 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457829 -381.33603 -381.33603 2048.774 2548.2955 1216.8349 2381.1916 -381.33603 0 1457900 -381.38468 -381.38468 97.306622 68.461747 94.854566 128.60355 -381.38468 0 1458000 -381.38696 -381.38696 42.193793 -11.347771 148.8553 -10.926146 -381.38696 0 1458100 -381.38701 -381.38701 -1.0359119 -0.82526948 -1.1532224 -1.1292437 -381.38701 0 1458200 -381.38701 -381.38701 0.0080805427 -0.072211879 0.02935199 0.067101517 -381.38701 0 1458277 -381.38701 -381.38701 -0.00038640478 -0.0016015124 -3.7556951e-05 0.00047985501 -381.38701 0 Loop time of 0.407381 on 1 procs for 448 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.336032135 -381.387009992 -381.387009992 Force two-norm initial, final = 4.72758 2.14812e-06 Force max component initial, final = 3.23555 2.03857e-06 Final line search alpha, max atom move = 1 2.03857e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36923 | 0.36923 | 0.36923 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077512 | 0.0077512 | 0.0077512 | 0.0 | 1.90 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.14 Other | | 0.02976 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458277 -381.04659 -381.04659 2351.5953 3100.5124 1876.7453 2077.528 -381.04659 0 1458300 -381.11504 -381.11504 -74.60917 -46.248797 -60.052702 -117.52601 -381.11504 0 1458400 -381.12503 -381.12503 -6.9601162 4.922896 -5.3403662 -20.462878 -381.12503 0 1458500 -381.12523 -381.12523 -1.6328559 -3.9563777 1.4104961 -2.352686 -381.12523 0 1458600 -381.12523 -381.12523 -0.16140858 0.017212161 -0.086806451 -0.41463144 -381.12523 0 1458611 -381.12523 -381.12523 0.0096644229 0.039097338 0.011523836 -0.021627906 -381.12523 0 Loop time of 0.300708 on 1 procs for 334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.046594807 -381.125234007 -381.125234007 Force two-norm initial, final = 5.38369 7.09985e-05 Force max component initial, final = 3.95351 4.99899e-05 Final line search alpha, max atom move = 1 4.99899e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27165 | 0.27165 | 0.27165 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059767 | 0.0059767 | 0.0059767 | 0.0 | 1.99 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.12 Other | | 0.02264 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2186 ave 2186 max 2186 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458611 -380.55372 -380.55372 2221.6087 2786.4009 2050.6835 1827.7416 -380.55372 0 1458700 -380.69747 -380.69747 -20.355429 6.781896 -45.35142 -22.496762 -380.69747 0 1458800 -380.69938 -380.69938 -29.037795 0.32389293 -53.6993 -33.737977 -380.69938 0 1458900 -380.69941 -380.69941 0.5413949 0.80492772 1.3488698 -0.52961285 -380.69941 0 1459000 -380.69941 -380.69941 0.0067774227 0.0091350667 0.0066684145 0.0045287869 -380.69941 0 1459100 -380.69941 -380.69941 1.9144131e-07 2.6782214e-07 -2.2292261e-06 2.5357279e-06 -380.69941 0 1459180 -380.69941 -380.69941 -1.608877e-09 2.6117575e-09 -7.7790188e-09 3.4063023e-10 -380.69941 0 Loop time of 0.506133 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.553724084 -380.699413782 -380.699413782 Force two-norm initial, final = 5.17862 1.66826e-11 Force max component initial, final = 3.56828 9.99511e-12 Final line search alpha, max atom move = 1 9.99511e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45728 | 0.45728 | 0.45728 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010121 | 0.010121 | 0.010121 | 0.0 | 2.00 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.12 Other | | 0.03804 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459180 -380.05039 -380.05039 2019.4155 2210.008 1825.2214 2023.0171 -380.05039 0 1459200 -380.1992 -380.1992 47.674194 62.629286 -109.51541 189.90871 -380.1992 0 1459300 -380.2245 -380.2245 -50.823977 -11.839623 -109.43968 -31.192626 -380.2245 0 1459400 -380.22552 -380.22552 -0.16643143 14.07702 -16.909817 2.3335026 -380.22552 0 1459500 -380.22555 -380.22555 -0.8381772 -1.2913397 -1.4882678 0.26507587 -380.22555 0 1459600 -380.22555 -380.22555 0.099388348 0.27410805 -0.89952131 0.9235783 -380.22555 0 1459700 -380.22555 -380.22555 -0.00037296751 -0.00019932384 -0.0033992341 0.0024796554 -380.22555 0 1459800 -380.22555 -380.22555 -1.1654479e-05 6.949453e-05 -0.00011921107 1.4753106e-05 -380.22555 0 1459833 -380.22555 -380.22555 2.8625684e-05 4.0554382e-05 3.498514e-05 1.0337531e-05 -380.22555 0 Loop time of 0.567967 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.050394199 -380.225551321 -380.225551321 Force two-norm initial, final = 4.81476 7.06825e-08 Force max component initial, final = 2.84163 5.22848e-08 Final line search alpha, max atom move = 1 5.22848e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51278 | 0.51278 | 0.51278 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011433 | 0.011433 | 0.011433 | 0.0 | 2.01 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.12 Other | | 0.04292 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459833 -379.64802 -379.64802 1711.9241 1811.2608 1464.8101 1859.7012 -379.64802 0 1459900 -379.83203 -379.83203 -27.468264 -45.165427 -50.081151 12.841785 -379.83203 0 1460000 -379.83703 -379.83703 -2.9693397 -2.0339572 -0.86696649 -6.0070954 -379.83703 0 1460100 -379.83708 -379.83708 -0.12836191 -0.085191439 -0.24168062 -0.058213678 -379.83708 0 1460200 -379.83708 -379.83708 -9.7703268e-05 0.0019474868 -0.0090570137 0.0068164171 -379.83708 0 1460300 -379.83708 -379.83708 1.688539e-06 -2.7780095e-05 2.6896667e-05 5.9490452e-06 -379.83708 0 1460400 -379.83708 -379.83708 5.0425299e-10 -2.7691316e-11 -1.3794905e-09 2.9199408e-09 -379.83708 0 1460462 -379.83708 -379.83708 -1.7936106e-09 -1.4626557e-09 -2.6522383e-09 -1.2659378e-09 -379.83708 0 Loop time of 0.570316 on 1 procs for 629 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.648023152 -379.83707804 -379.83707804 Force two-norm initial, final = 4.28366 4.76547e-12 Force max component initial, final = 2.39966 3.42763e-12 Final line search alpha, max atom move = 1 3.42763e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51607 | 0.51607 | 0.51607 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011198 | 0.011198 | 0.011198 | 0.0 | 1.96 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.13 Other | | 0.04214 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460462 -379.46006 -379.46006 846.20854 362.59461 1099.3569 1076.6741 -379.46006 0 1460500 -379.6251 -379.6251 115.05809 69.630611 168.59863 106.94503 -379.6251 0 1460600 -379.64269 -379.64269 -12.891905 -13.65604 39.525764 -64.54544 -379.64269 0 1460700 -379.64332 -379.64332 1.188138 -3.2867219 1.2440305 5.6071054 -379.64332 0 1460800 -379.64332 -379.64332 0.35034234 0.74204752 0.033077351 0.27590215 -379.64332 0 1460900 -379.64332 -379.64332 -0.17891598 -0.1798159 -0.29635509 -0.06057694 -379.64332 0 1461000 -379.64332 -379.64332 0.0014275681 -0.025274491 0.011511362 0.018045833 -379.64332 0 1461039 -379.64332 -379.64332 0.012095005 0.022074743 -0.0033977177 0.01760799 -379.64332 0 Loop time of 0.524169 on 1 procs for 577 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.460062964 -379.643321311 -379.643321311 Force two-norm initial, final = 2.76033 3.78408e-05 Force max component initial, final = 1.42036 2.85051e-05 Final line search alpha, max atom move = 1 2.85051e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47385 | 0.47385 | 0.47385 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010559 | 0.010559 | 0.010559 | 0.0 | 2.01 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.12 Other | | 0.03899 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461039 -379.50257 -379.50257 -164.20231 -595.58219 522.9937 -420.01845 -379.50257 0 1461100 -379.69024 -379.69024 -160.73294 -505.25598 71.985256 -48.92811 -379.69024 0 1461200 -379.69718 -379.69718 13.51191 20.678125 1.9047555 17.952848 -379.69718 0 1461300 -379.69724 -379.69724 -1.2090921 0.20207292 -2.1452854 -1.6840638 -379.69724 0 1461400 -379.69724 -379.69724 0.032562411 0.0343237 0.030952083 0.03241145 -379.69724 0 1461494 -379.69724 -379.69724 -0.00013420759 -0.00025378489 5.7708776e-05 -0.00020654667 -379.69724 0 Loop time of 0.410643 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.502570309 -379.697237255 -379.697237255 Force two-norm initial, final = 2.1414 4.29163e-07 Force max component initial, final = 0.769407 3.26898e-07 Final line search alpha, max atom move = 1 3.26898e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37092 | 0.37092 | 0.37092 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084364 | 0.0084364 | 0.0084364 | 0.0 | 2.05 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03071 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461494 -379.75657 -379.75657 -585.23436 -996.00991 185.60044 -945.29362 -379.75657 0 1461500 -379.87225 -379.87225 320.37277 504.23096 263.16363 193.72372 -379.87225 0 1461600 -379.89881 -379.89881 17.16232 24.032338 19.36145 8.0931724 -379.89881 0 1461700 -379.8989 -379.8989 1.9292443 -2.9850904 1.4570479 7.3157754 -379.8989 0 1461800 -379.8989 -379.8989 -0.3337969 -0.23293514 -0.45688416 -0.3115714 -379.8989 0 1461900 -379.8989 -379.8989 0.00045814511 -0.00023941107 -0.00084175804 0.0024556044 -379.8989 0 1461933 -379.8989 -379.8989 -2.4069349e-05 -7.1371903e-05 3.3636879e-05 -3.4473024e-05 -379.8989 0 Loop time of 0.402106 on 1 procs for 439 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.75657475 -379.898897899 -379.898897899 Force two-norm initial, final = 2.41026 1.25958e-07 Force max component initial, final = 1.28343 9.17272e-08 Final line search alpha, max atom move = 1 9.17272e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36317 | 0.36317 | 0.36317 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080988 | 0.0080988 | 0.0080988 | 0.0 | 2.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03025 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461933 -380.09788 -380.09788 -1882.6427 -2693.75 -421.78594 -2532.3922 -380.09788 0 1462000 -380.28097 -380.28097 -249.93876 -183.30219 -154.72949 -411.7846 -380.28097 0 1462100 -380.28324 -380.28324 23.333504 -29.244503 67.501091 31.743925 -380.28324 0 1462200 -380.28347 -380.28347 0.99562168 3.6877137 -0.71001989 0.0091712914 -380.28347 0 1462300 -380.28347 -380.28347 -0.082529924 -0.079834387 -0.094771966 -0.072983419 -380.28347 0 1462400 -380.28347 -380.28347 0.00040643282 0.00024870394 0.00035702596 0.00061356855 -380.28347 0 1462500 -380.28347 -380.28347 4.4657096e-08 9.90299e-07 -1.0445253e-06 1.881976e-07 -380.28347 0 1462600 -380.28347 -380.28347 3.1683667e-09 3.7750589e-09 -2.1415093e-10 5.9441921e-09 -380.28347 0 1462643 -380.28347 -380.28347 1.1542799e-09 3.7647216e-09 -2.9171847e-10 -1.0163537e-11 -380.28347 0 Loop time of 0.641612 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.09788075 -380.283474584 -380.283474584 Force two-norm initial, final = 5.01279 5.86329e-12 Force max component initial, final = 3.46221 4.81728e-12 Final line search alpha, max atom move = 1 4.81728e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58089 | 0.58089 | 0.58089 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012429 | 0.012429 | 0.012429 | 0.0 | 1.94 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.13 Other | | 0.04735 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462643 -380.65946 -380.65946 -1801.0054 -2296.3545 -566.82974 -2539.8319 -380.65946 0 1462700 -380.85345 -380.85345 434.78638 861.74782 173.28605 269.32527 -380.85345 0 1462800 -380.86392 -380.86392 -44.748988 -28.850247 -46.77095 -58.625767 -380.86392 0 1462900 -380.86412 -380.86412 7.1663705 8.5625032 9.1069163 3.829692 -380.86412 0 1463000 -380.86412 -380.86412 0.0099493532 -0.028665214 0.038316058 0.020197215 -380.86412 0 1463100 -380.86412 -380.86412 -5.7487731e-06 -1.0928218e-05 -4.4231867e-05 3.7913766e-05 -380.86412 0 1463200 -380.86412 -380.86412 -3.9439566e-07 -6.7843468e-07 -4.1011164e-08 -4.6374112e-07 -380.86412 0 1463265 -380.86412 -380.86412 1.5549727e-08 1.6147801e-08 1.1696035e-08 1.8805345e-08 -380.86412 0 Loop time of 0.573988 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.659455685 -380.864121984 -380.864121984 Force two-norm initial, final = 4.63737 3.50227e-11 Force max component initial, final = 3.24606 2.40199e-11 Final line search alpha, max atom move = 1 2.40199e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51946 | 0.51946 | 0.51946 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 1.90 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.12 Other | | 0.0428 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 14856 ave 14856 max 14856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14856 Ave neighs/atom = 128.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463265 -381.30164 -381.30164 -1855.0356 -2080.7338 -821.68276 -2662.6901 -381.30164 0 1463300 -381.497 -381.497 -863.08775 -647.28794 -1136.5973 -805.37798 -381.497 0 1463400 -381.54755 -381.54755 -0.48230755 -6.3810114 17.692364 -12.758276 -381.54755 0 1463500 -381.55039 -381.55039 -2.5757269 -5.3696586 7.9911867 -10.348709 -381.55039 0 1463600 -381.55041 -381.55041 -0.12291625 0.17524607 -0.41156043 -0.13243438 -381.55041 0 1463700 -381.55041 -381.55041 7.029398e-06 -0.00028888774 3.8296993e-05 0.00027167895 -381.55041 0 1463800 -381.55041 -381.55041 7.1072851e-08 4.8988536e-08 3.8319922e-08 1.259101e-07 -381.55041 0 1463881 -381.55041 -381.55041 -5.5321903e-10 9.418656e-10 1.7523569e-09 -4.3538796e-09 -381.55041 0 Loop time of 0.57292 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.301641574 -381.550406029 -381.550406029 Force two-norm initial, final = 4.5748 7.22211e-12 Force max component initial, final = 3.38473 5.53379e-12 Final line search alpha, max atom move = 1 5.53379e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50527 | 0.50527 | 0.50527 | 0.0 | 88.19 Neigh | 0.013099 | 0.013099 | 0.013099 | 0.0 | 2.29 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 2.04 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.12 Other | | 0.04207 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14944 Ave neighs/atom = 128.828 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463881 -382.0368 -382.0368 -2003.7387 -2187.4286 -949.15566 -2874.6319 -382.0368 0 1463900 -382.1789 -382.1789 -138.29567 -72.048437 -45.646066 -297.1925 -382.1789 0 1464000 -382.21499 -382.21499 144.92387 112.52411 114.77563 207.47187 -382.21499 0 1464100 -382.22109 -382.22109 -24.969612 -12.052002 -23.090967 -39.765868 -382.22109 0 1464200 -382.22141 -382.22141 -0.67263175 -6.3872805 7.49693 -3.1275448 -382.22141 0 1464300 -382.22145 -382.22145 0.080863391 0.2310384 -0.10994475 0.12149652 -382.22145 0 1464400 -382.22145 -382.22145 0.0035915056 0.0014036466 -0.0073949199 0.01676579 -382.22145 0 1464500 -382.22145 -382.22145 2.4564971e-06 -3.9908089e-06 4.6968745e-06 6.6634258e-06 -382.22145 0 1464596 -382.22145 -382.22145 2.1692083e-07 4.2096313e-07 1.0830487e-07 1.2149451e-07 -382.22145 0 Loop time of 0.664835 on 1 procs for 715 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.036799794 -382.221447309 -382.221447309 Force two-norm initial, final = 4.79999 7.3577e-10 Force max component initial, final = 3.62786 5.27204e-10 Final line search alpha, max atom move = 1 5.27204e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58678 | 0.58678 | 0.58678 | 0.0 | 88.26 Neigh | 0.016558 | 0.016558 | 0.016558 | 0.0 | 2.49 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 2.08 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.11 Other | | 0.04683 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 14988 ave 14988 max 14988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14988 Ave neighs/atom = 129.207 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464596 -382.64415 -382.64415 -2061.2681 -2375.0782 -834.24097 -2974.485 -382.64415 0 1464600 -382.6755 -382.6755 -3144.5269 -5281.3665 -3831.2177 -320.99653 -382.6755 0 1464700 -385.20449 -385.20449 506.95979 343.31171 674.75809 502.80956 -385.20449 0 1464800 -385.23665 -385.23665 -157.08219 -141.39774 -108.28129 -221.56755 -385.23665 0 1464900 -385.2369 -385.2369 -0.47986303 2.689969 -2.812473 -1.3170851 -385.2369 0 1465000 -385.23691 -385.23691 -0.15727755 -0.16513709 -0.074414092 -0.23228146 -385.23691 0 1465100 -385.23691 -385.23691 -0.3074137 -0.79631388 -0.073102749 -0.052824476 -385.23691 0 1465200 -385.23691 -385.23691 -0.024922458 -0.042039666 -0.014350548 -0.018377162 -385.23691 0 1465294 -385.23691 -385.23691 -0.023733036 -0.051920543 -0.026975981 0.0076974172 -385.23691 0 Loop time of 0.688711 on 1 procs for 698 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.644153033 -385.236911284 -385.236911284 Force two-norm initial, final = 4.93673 7.79716e-05 Force max component initial, final = 3.7293 6.37178e-05 Final line search alpha, max atom move = 1 6.37178e-05 Iterations, force evaluations = 698 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5977 | 0.5977 | 0.5977 | 0.0 | 86.79 Neigh | 0.027091 | 0.027091 | 0.027091 | 0.0 | 3.93 Comm | 0.014147 | 0.014147 | 0.014147 | 0.0 | 2.05 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.11 Other | | 0.04887 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 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: 15336 ave 15336 max 15336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15336 Ave neighs/atom = 132.207 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465294 -385.57896 -385.57896 -1972.4451 -2974.5258 -949.76619 -1993.0435 -385.57896 0 1465300 -385.63702 -385.63702 -860.18582 -724.12969 -737.01802 -1119.4097 -385.63702 0 1465400 -385.66136 -385.66136 -8.394054 -23.357553 34.892934 -36.717543 -385.66136 0 1465500 -385.6614 -385.6614 0.14945012 0.3350085 -0.29289109 0.40623293 -385.6614 0 1465600 -385.6614 -385.6614 0.11938605 0.068303525 -0.086328732 0.37618336 -385.6614 0 1465680 -385.6614 -385.6614 -0.016408634 -0.031819902 -0.0081023241 -0.0093036748 -385.6614 0 Loop time of 0.349274 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.578956072 -385.661400301 -385.661400301 Force two-norm initial, final = 4.61518 4.19258e-05 Force max component initial, final = 3.64796 3.89605e-05 Final line search alpha, max atom move = 1 3.89605e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31643 | 0.31643 | 0.31643 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069141 | 0.0069141 | 0.0069141 | 0.0 | 1.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.12 Other | | 0.02543 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 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: 15248 ave 15248 max 15248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15248 Ave neighs/atom = 131.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465680 -385.85756 -385.85756 -1729.5491 -2327.044 -907.03461 -1954.5688 -385.85756 0 1465700 -385.92466 -385.92466 -71.871181 252.47559 -539.29254 71.203404 -385.92466 0 1465800 -385.93195 -385.93195 0.057349548 6.9871652 -14.330685 7.5155681 -385.93195 0 1465900 -385.93196 -385.93196 -0.17179149 -0.12666378 -0.25431309 -0.1343976 -385.93196 0 1466000 -385.93196 -385.93196 -0.14629738 -0.21605836 -0.079415235 -0.14341854 -385.93196 0 1466100 -385.93196 -385.93196 -1.4887158e-05 -8.9778516e-05 -5.2971296e-05 9.8088337e-05 -385.93196 0 1466200 -385.93196 -385.93196 -5.1800367e-09 -4.6257595e-09 1.114802e-09 -1.2029153e-08 -385.93196 0 1466214 -385.93196 -385.93196 9.2469401e-09 4.0154356e-09 -1.1930374e-09 2.4918422e-08 -385.93196 0 Loop time of 0.515143 on 1 procs for 534 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.85756285 -385.931964242 -385.931964242 Force two-norm initial, final = 3.96686 3.27756e-11 Force max component initial, final = 2.84413 3.04347e-11 Final line search alpha, max atom move = 1 3.04347e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46869 | 0.46869 | 0.46869 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095379 | 0.0095379 | 0.0095379 | 0.0 | 1.85 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.11 Other | | 0.03622 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466214 -386.11165 -386.11165 -1510.2541 -2072.1382 -791.76151 -1666.8625 -386.11165 0 1466300 -386.22766 -386.22766 -27.279601 -27.263832 -3.5892437 -50.985728 -386.22766 0 1466400 -386.23 -386.23 2.0603424 2.6622425 3.0710303 0.44775442 -386.23 0 1466500 -386.23003 -386.23003 -0.30503632 -0.39876299 -0.26980867 -0.24653729 -386.23003 0 1466600 -386.23003 -386.23003 4.8127235e-05 -0.0010024132 0.00028640269 0.00086039218 -386.23003 0 1466657 -386.23003 -386.23003 -4.8272562e-08 -2.495785e-07 1.1313557e-07 -8.3747542e-09 -386.23003 0 Loop time of 0.407281 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.1116504 -386.230030479 -386.230030479 Force two-norm initial, final = 3.50777 1.68048e-09 Force max component initial, final = 2.52463 4.50732e-10 Final line search alpha, max atom move = 1 4.50732e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36858 | 0.36858 | 0.36858 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079486 | 0.0079486 | 0.0079486 | 0.0 | 1.95 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.12 Other | | 0.03019 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466657 -386.47215 -386.47215 -1751.7475 -1422.7916 -1317.0759 -2515.3751 -386.47215 0 1466700 -386.71612 -386.71612 -291.37526 -418.24018 -296.49626 -159.38934 -386.71612 0 1466800 -386.72785 -386.72785 -102.77606 -123.35517 11.30893 -196.28194 -386.72785 0 1466900 -386.72813 -386.72813 -0.60809515 0.43793641 -1.4556492 -0.80657268 -386.72813 0 1467000 -386.72813 -386.72813 0.061001556 -0.002217926 0.022352402 0.16287019 -386.72813 0 1467044 -386.72813 -386.72813 0.00047229872 0.0005049122 0.00044880626 0.00046317771 -386.72813 0 Loop time of 0.360794 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.472152169 -386.728132993 -386.728132993 Force two-norm initial, final = 4.01132 1.23155e-06 Force max component initial, final = 3.05001 6.07992e-07 Final line search alpha, max atom move = 1 6.07992e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31511 | 0.31511 | 0.31511 | 0.0 | 87.34 Neigh | 0.012664 | 0.012664 | 0.012664 | 0.0 | 3.51 Comm | 0.0078623 | 0.0078623 | 0.0078623 | 0.0 | 2.18 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.11 Other | | 0.02468 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 15484 ave 15484 max 15484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15484 Ave neighs/atom = 133.483 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467044 -387.18241 -387.18241 -2513.9814 -1835.134 -1969.9906 -3736.8194 -387.18241 0 1467100 -387.5806 -387.5806 29.004818 127.31177 -221.21753 180.92022 -387.5806 0 1467200 -387.60167 -387.60167 4.1368665 -61.351119 42.88988 30.871839 -387.60167 0 1467300 -387.60238 -387.60238 -0.9111194 -0.94871111 -0.96670832 -0.81793878 -387.60238 0 1467400 -387.60238 -387.60238 -0.016660858 0.26848354 -0.4168573 0.098391187 -387.60238 0 1467500 -387.60238 -387.60238 -3.0558393e-06 5.1956066e-06 -1.313453e-05 -1.2285946e-06 -387.60238 0 1467600 -387.60238 -387.60238 -2.5162556e-07 -4.4450278e-07 -2.6365081e-07 -4.6723103e-08 -387.60238 0 1467635 -387.60238 -387.60238 1.7250239e-09 2.1482516e-09 1.6485584e-10 2.8619644e-09 -387.60238 0 Loop time of 0.620137 on 1 procs for 591 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.18241266 -387.602381242 -387.602381242 Force two-norm initial, final = 5.72427 8.35754e-12 Force max component initial, final = 4.4999 3.45667e-12 Final line search alpha, max atom move = 1 3.45667e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5514 | 0.5514 | 0.5514 | 0.0 | 88.92 Neigh | 0.016115 | 0.016115 | 0.016115 | 0.0 | 2.60 Comm | 0.011796 | 0.011796 | 0.011796 | 0.0 | 1.90 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.11 Other | | 0.04007 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2117 ave 2117 max 2117 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 135.759 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467635 -388.25942 -388.25942 -1983.2144 -347.56476 -2040.0212 -3562.0571 -388.25942 0 1467700 -388.63941 -388.63941 -36.209094 -17.140776 -27.489951 -63.996555 -388.63941 0 1467800 -388.64365 -388.64365 -0.8237196 -0.85910514 -0.53882546 -1.0732282 -388.64365 0 1467900 -388.64365 -388.64365 0.18783935 0.44698443 -0.023100705 0.13963433 -388.64365 0 1468000 -388.64365 -388.64365 0.028359801 0.0280819 0.022001631 0.034995873 -388.64365 0 1468100 -388.64365 -388.64365 2.6646495e-07 4.2475225e-07 3.7787172e-07 -3.2291282e-09 -388.64365 0 1468168 -388.64365 -388.64365 -1.2852831e-09 -1.8735301e-09 1.7059793e-09 -3.6882987e-09 -388.64365 0 Loop time of 0.556746 on 1 procs for 533 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.259420237 -388.643647268 -388.643647268 Force two-norm initial, final = 5.16867 6.9209e-12 Force max component initial, final = 4.2532 4.4082e-12 Final line search alpha, max atom move = 1 4.4082e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50381 | 0.50381 | 0.50381 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094805 | 0.0094805 | 0.0094805 | 0.0 | 1.70 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.11 Other | | 0.04274 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468168 -388.45937 -388.45937 509.61562 786.92961 500.83634 241.0809 -388.45937 0 1468200 -388.57914 -388.57914 3.4343298 3.5689655 1.8117891 4.9222348 -388.57914 0 1468300 -388.57919 -388.57919 -0.04899626 -0.14948193 0.0647359 -0.062242753 -388.57919 0 1468400 -388.57919 -388.57919 -1.2823656e-05 -1.0788884e-05 -2.7403443e-05 -2.7864074e-07 -388.57919 0 1468499 -388.57919 -388.57919 3.8251134e-06 5.607681e-06 2.4576367e-06 3.4100225e-06 -388.57919 0 Loop time of 0.413548 on 1 procs for 331 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.459374049 -388.579191613 -388.579191613 Force two-norm initial, final = 1.61885 8.35348e-09 Force max component initial, final = 0.935942 6.67102e-09 Final line search alpha, max atom move = 1 6.67102e-09 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37367 | 0.37367 | 0.37367 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057344 | 0.0057344 | 0.0057344 | 0.0 | 1.39 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.09 Other | | 0.03372 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2125 ave 2125 max 2125 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468499 -387.00851 -387.00851 3759.0554 3839.691 3848.2824 3589.1929 -387.00851 0 1468500 -387.01864 -387.01864 -462.16116 -715.74032 -162.52142 -508.22175 -387.01864 0 1468600 -387.31364 -387.31364 15.268748 5.6291343 24.133898 16.043212 -387.31364 0 1468700 -387.31368 -387.31368 -0.076822962 -0.16995287 -0.12701221 0.066496192 -387.31368 0 1468800 -387.31368 -387.31368 -0.003064128 0.0020156683 -0.0060516903 -0.0051563618 -387.31368 0 1468900 -387.31368 -387.31368 3.5559437e-06 -1.5979009e-05 1.6974276e-05 9.672564e-06 -387.31368 0 1468982 -387.31368 -387.31368 -9.819987e-10 -8.4342943e-10 -8.6066006e-10 -1.2419066e-09 -387.31368 0 Loop time of 0.478193 on 1 procs for 483 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.008506065 -387.313681779 -387.313681779 Force two-norm initial, final = 7.94274 2.99024e-12 Force max component initial, final = 4.57805 1.47738e-12 Final line search alpha, max atom move = 1 1.47738e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43617 | 0.43617 | 0.43617 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087364 | 0.0087364 | 0.0087364 | 0.0 | 1.83 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.11 Other | | 0.03263 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 15804 ave 15804 max 15804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15804 Ave neighs/atom = 136.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468982 -384.95568 -384.95568 7022.8418 7156.9185 6155.2457 7756.3611 -384.95568 0 1469000 -385.57808 -385.57808 -287.06634 -335.21893 -57.396313 -468.58378 -385.57808 0 1469100 -385.65884 -385.65884 23.050054 26.028593 35.845047 7.2765217 -385.65884 0 1469200 -385.65972 -385.65972 -0.84507862 -4.8907097 0.17159543 2.1838784 -385.65972 0 1469300 -385.65972 -385.65972 -0.15776072 -0.71162142 -0.41403756 0.65237683 -385.65972 0 1469400 -385.65972 -385.65972 0.074288415 0.038998338 0.066764365 0.11710254 -385.65972 0 1469500 -385.65972 -385.65972 0.0073920068 0.02137328 -0.0015470818 0.0023498221 -385.65972 0 1469600 -385.65972 -385.65972 0.00054296385 0.0018306004 0.0010986722 -0.0013003811 -385.65972 0 1469673 -385.65972 -385.65972 -4.6971618e-05 2.2582585e-05 4.8920678e-05 -0.00021241812 -385.65972 0 Loop time of 0.76947 on 1 procs for 691 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.955680534 -385.659721791 -385.659721791 Force two-norm initial, final = 14.8348 2.91687e-07 Force max component initial, final = 9.26442 2.53058e-07 Final line search alpha, max atom move = 1 2.53058e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6848 | 0.6848 | 0.6848 | 0.0 | 89.00 Neigh | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.17 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 2.96 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.010945 | 0.010945 | 0.010945 | 0.0 | 1.42 Other | | 0.04955 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469673 -383.72458 -383.72458 6508.9519 5082.2585 5127.6229 9316.9744 -383.72458 0 1469700 -384.33545 -384.33545 -1771.1485 -986.68079 -2380.3821 -1946.3825 -384.33545 0 1469800 -384.42507 -384.42507 -234.85123 -59.583509 -409.59584 -235.37433 -384.42507 0 1469900 -384.42847 -384.42847 10.154017 56.404688 34.24734 -60.189976 -384.42847 0 1470000 -384.42861 -384.42861 2.0130319 -2.553019 0.73199119 7.8601236 -384.42861 0 1470100 -384.42862 -384.42862 -0.018145476 -0.12754142 0.036741682 0.036363313 -384.42862 0 1470200 -384.42862 -384.42862 -0.021547315 -0.030107178 -0.022254031 -0.012280737 -384.42862 0 1470300 -384.42862 -384.42862 -0.00019009612 0.00021114455 -0.00060780963 -0.00017362328 -384.42862 0 1470316 -384.42862 -384.42862 -6.8119337e-05 -5.8885784e-05 -5.0780761e-05 -9.4691467e-05 -384.42862 0 Loop time of 0.694518 on 1 procs for 643 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.724579975 -384.428615218 -384.428615218 Force two-norm initial, final = 14.4909 6.66855e-07 Force max component initial, final = 11.2403 1.96984e-07 Final line search alpha, max atom move = 1 1.96984e-07 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60234 | 0.60234 | 0.60234 | 0.0 | 86.73 Neigh | 0.028877 | 0.028877 | 0.028877 | 0.0 | 4.16 Comm | 0.020097 | 0.020097 | 0.020097 | 0.0 | 2.89 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.11 Other | | 0.04231 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 54 Dangerous builds = 0 All done Total wall time: 0:22:56 LAMMPS (24 Oct 2018) Lattice spacing in x,y,z = 9.5 9.5 9.5 Created orthogonal box = (0 0 0) to (11.6351 6.71751 318.12) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 15.5134 13.435 16.4545 Created 116 atoms Time spent = 0.00100183 secs 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.06306 ghost atom cutoff = 8.06306 binsize = 4.03153, bins = 3 2 79 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.06306 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.363 | 4.363 | 4.363 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.10578508 -0.10578508 -32.640665 -7.3707211e-28 -7.9425874e-31 -97.921995 -0.10578508 0 100 -364.27711 -364.27711 -21672.426 -30224.262 -30224.262 -4568.7539 -364.27711 0 200 -374.53922 -374.53922 -146.39669 -771.60296 -771.60304 1104.0159 -374.53922 0 300 -374.75086 -374.75086 254.92835 1251.7739 1251.7739 -1738.7628 -374.75086 0 400 -375.0115 -375.0115 875.58434 1942.0447 1942.0447 -1257.3364 -375.0115 0 500 -375.21332 -375.21332 -889.37756 -1269.6501 -1269.6501 -128.83239 -375.21332 0 600 -375.40916 -375.40916 -201.71858 117.88206 117.88206 -840.91985 -375.40916 0 700 -375.56626 -375.56626 -12.609495 -40.7196 -40.7196 43.610717 -375.56626 0 800 -375.80769 -375.80769 -1493.6754 -1626.7212 -1626.7212 -1227.5837 -375.80769 0 900 -375.86101 -375.86101 -1220.3977 -1541.1481 -1541.1481 -578.8969 -375.86101 0 1000 -376.03374 -376.03374 -139.54022 -149.8782 -149.8782 -118.86427 -376.03374 0 1100 -376.21139 -376.21139 -215.85154 -152.08355 -152.08355 -343.38753 -376.21139 0 1200 -376.30658 -376.30658 161.15177 365.23918 365.23918 -247.02304 -376.30658 0 1300 -376.69954 -376.69954 193.62434 94.38011 94.38011 392.11279 -376.69954 0 1400 -376.75181 -376.75181 153.48853 283.25993 283.25993 -106.05427 -376.75181 0 1500 -376.77714 -376.77714 -102.6917 -7.2811876 -7.2811876 -293.51273 -376.77714 0 1600 -376.80634 -376.80634 -391.28546 -260.93612 -260.93612 -651.98414 -376.80634 0 1700 -376.84752 -376.84752 -88.244905 164.83815 164.83815 -594.41101 -376.84752 0 1800 -376.87203 -376.87203 -72.223195 -285.72358 -285.72358 354.77757 -376.87203 0 1900 -376.9687 -376.9687 -459.5033 -538.8146 -538.8146 -300.88072 -376.9687 0 2000 -376.99095 -376.99095 584.5602 862.18588 862.18588 29.308835 -376.99095 0 2100 -377.00671 -377.00671 -600.40967 -634.39989 -634.39989 -532.42922 -377.00671 0 2200 -377.0226 -377.0226 126.41783 39.7595 39.7595 299.73449 -377.0226 0 2300 -377.03301 -377.03301 -248.22723 -87.87001 -87.87001 -568.94168 -377.03301 0 2400 -377.0424 -377.0424 58.999553 -73.140426 -73.140426 323.27951 -377.0424 0 2500 -377.05064 -377.05064 -225.84401 -306.5396 -306.5396 -64.452827 -377.05064 0 2600 -377.07042 -377.07042 -325.31759 -524.45923 -524.45923 72.965674 -377.07042 0 2700 -377.08298 -377.08298 -618.5439 -736.75299 -736.75299 -382.12571 -377.08298 0 2800 -377.09592 -377.09592 -322.65211 -360.19631 -360.19631 -247.5637 -377.09592 0 2900 -377.11518 -377.11518 -309.49444 -468.28404 -468.28404 8.0847503 -377.11518 0 3000 -377.13148 -377.13148 -174.59101 -92.340594 -92.340594 -339.09183 -377.13148 0 3100 -377.16858 -377.16858 -331.6873 -69.73279 -69.73279 -855.59631 -377.16858 0 3200 -377.18003 -377.18003 -80.750539 47.234951 47.234951 -336.72152 -377.18003 0 3300 -377.20819 -377.20819 -221.84013 -132.16557 -132.16557 -401.18925 -377.20819 0 3400 -377.21689 -377.21689 -204.68613 -66.318147 -66.318147 -481.4221 -377.21689 0 3500 -377.22644 -377.22644 -194.14024 -82.422139 -82.422139 -417.57645 -377.22644 0 3600 -377.24416 -377.24416 -637.07785 -237.43677 -237.43677 -1436.36 -377.24416 0 3700 -377.40457 -377.40457 -681.4688 -775.0298 -775.0298 -494.3468 -377.40457 0 3800 -377.41085 -377.41085 -296.99843 -233.2108 -233.2108 -424.57371 -377.41085 0 3900 -377.41847 -377.41847 205.11848 311.97763 311.97763 -8.5998235 -377.41847 0 4000 -377.44279 -377.44279 121.99295 175.04428 175.04428 15.890288 -377.44279 0 4100 -377.44968 -377.44968 -365.07556 -446.05803 -446.05803 -203.11062 -377.44968 0 4200 -377.46305 -377.46305 -11.896682 -4.3227993 -4.3227993 -27.044448 -377.46305 0 4300 -377.4679 -377.4679 14.392415 77.797122 77.797122 -112.417 -377.4679 0 4400 -377.47365 -377.47365 -1586.5989 -1891.7429 -1891.7429 -976.31068 -377.47365 0 4500 -377.48415 -377.48415 210.29885 374.45262 374.45262 -118.0087 -377.48415 0 4600 -377.4874 -377.4874 122.89944 203.62774 203.62774 -38.557176 -377.4874 0 4700 -377.49523 -377.49523 -70.284222 24.823548 24.823548 -260.49976 -377.49523 0 4800 -377.50244 -377.50244 -660.53618 -802.1511 -802.1511 -377.30633 -377.50244 0 4900 -377.51862 -377.51862 -100.12625 -11.085015 -11.085015 -278.20873 -377.51862 0 5000 -377.52395 -377.52395 -290.54279 -365.54355 -365.54355 -140.54127 -377.52395 0 5045 -377.52842 -377.52842 -3.032169 48.692952 48.692952 -106.48241 -377.52842 0 Loop time of 9.4468 on 1 procs for 5045 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.105785078732 -377.528400002 -377.528422401 Force two-norm initial, final = 1.54468 0.873331 Force max component initial, final = 1.51963 0.717871 Final line search alpha, max atom move = 0.00569179 0.00408597 Iterations, force evaluations = 5045 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7401 | 4.7401 | 4.7401 | 0.0 | 50.18 Neigh | 3.9994 | 3.9994 | 3.9994 | 0.0 | 42.34 Comm | 0.31734 | 0.31734 | 0.31734 | 0.0 | 3.36 Output | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.389 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 8046 Dangerous builds = 7092 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5045 -70.201174 -70.201174 108169.65 297163.35 -93428.862 120774.47 -70.201174 0 5100 -291.04827 -291.04827 54672.515 280397.94 -94674.029 -21706.36 -291.04827 0 5200 -361.44374 -361.44374 -632.6177 -3740.3156 -1680.4415 3522.904 -361.44374 0 5300 -371.33491 -371.33491 654.76021 3860.8053 876.6052 -2773.1299 -371.33491 0 5400 -376.43966 -376.43966 -3432.9551 -1863.7753 -3997.2416 -4437.8483 -376.43966 0 5500 -377.8915 -377.8915 -5.5862549 -2076.7744 2123.0569 -63.041222 -377.8915 0 5600 -378.25116 -378.25116 -92.434599 -1105.9215 945.14314 -116.52545 -378.25116 0 5700 -378.84221 -378.84221 205.16635 42.182731 431.97707 141.33925 -378.84221 0 5800 -379.13749 -379.13749 -40.904715 -136.80825 92.328789 -78.234688 -379.13749 0 5900 -379.18128 -379.18128 -55.765224 -54.240672 -72.536746 -40.518255 -379.18128 0 6000 -379.22996 -379.22996 6.4607758 143.06771 55.679218 -179.3646 -379.22996 0 6100 -379.42729 -379.42729 325.5623 -254.64427 313.69812 917.63306 -379.42729 0 6200 -379.46602 -379.46602 -57.766627 -60.271142 -3.6043001 -109.42444 -379.46602 0 6300 -379.47411 -379.47411 -1.5104971 4.3537828 1.6507465 -10.53602 -379.47411 0 6400 -379.4895 -379.4895 -55.065477 -79.120508 -53.815715 -32.260208 -379.4895 0 6500 -379.51872 -379.51872 -50.695773 -61.672606 -41.251982 -49.162731 -379.51872 0 6600 -379.52911 -379.52911 -7.9684856 21.247058 -26.584789 -18.567726 -379.52911 0 6700 -379.55797 -379.55797 1113.7001 1793.918 328.08446 1219.0978 -379.55797 0 6800 -379.72497 -379.72497 -112.36444 -87.390255 -100.53845 -149.1646 -379.72497 0 6900 -379.94154 -379.94154 -798.49044 -1353.2287 381.21489 -1423.4575 -379.94154 0 7000 -380.75377 -380.75377 -1132.6428 -2328.6749 -361.38703 -707.86636 -380.75377 0 7100 -381.33118 -381.33118 111.28809 -333.23616 330.63815 336.46227 -381.33118 0 7200 -381.6467 -381.6467 -100.74968 -261.32906 -80.039134 39.11915 -381.6467 0 7300 -381.97488 -381.97488 47.426721 130.14003 -18.057447 30.197582 -381.97488 0 7400 -382.3107 -382.3107 118.86438 535.19525 -1469.2496 1290.6475 -382.3107 0 7500 -382.44976 -382.44976 -1291.8148 -2367.8487 -922.87281 -584.72291 -382.44976 0 7600 -382.87858 -382.87858 -592.50412 -981.8587 -355.74127 -439.9124 -382.87858 0 7700 -383.18019 -383.18019 -509.02151 -351.73068 -582.86119 -592.47265 -383.18019 0 7800 -383.81187 -383.81187 821.97782 1885.3055 898.98017 -318.35216 -383.81187 0 7900 -384.68347 -384.68347 34.658154 -116.80184 -1833.0974 2053.8737 -384.68347 0 8000 -385.16341 -385.16341 422.31261 2155.3107 -430.96725 -457.40559 -385.16341 0 8100 -386.00661 -386.00661 560.51068 2882.84 -1562.8035 361.49549 -386.00661 0 8200 -387.98038 -387.98038 -855.00686 -890.43461 441.5403 -2116.1263 -387.98038 0 8300 -389.06997 -389.06997 630.01383 -105.17092 480.79502 1514.4174 -389.06997 0 8400 -389.21251 -389.21251 -33.574729 -30.649556 -71.484302 1.4096717 -389.21251 0 8500 -389.26659 -389.26659 67.836132 137.23959 38.766612 27.502194 -389.26659 0 8600 -389.29591 -389.29591 17.803106 4.5299389 28.663314 20.216064 -389.29591 0 8700 -389.29733 -389.29733 1.0525424 17.181765 -10.000968 -4.0231696 -389.29733 0 8800 -389.29762 -389.29762 18.902688 21.048087 5.5269169 30.133059 -389.29762 0 8900 -389.29769 -389.29769 8.0904618 19.317051 0.29847582 4.6558583 -389.29769 0 9000 -389.2977 -389.2977 -8.2544958 -16.552941 -9.1184456 0.90789885 -389.2977 0 9100 -389.29774 -389.29774 -1.8263495 -6.932557 0.92719972 0.52630873 -389.29774 0 9200 -389.29774 -389.29774 0.32140289 0.41442721 0.71662926 -0.16684779 -389.29774 0 9300 -389.29774 -389.29774 0.022503873 0.051654845 0.0080513918 0.0078053832 -389.29774 0 9400 -389.29774 -389.29774 -0.007958239 -0.035856465 0.0043226286 0.0076591196 -389.29774 0 9500 -389.29774 -389.29774 0.0022925624 0.0014964207 0.0037645245 0.0016167419 -389.29774 0 9600 -389.29774 -389.29774 4.0543732e-06 0.00033510229 0.0006459628 -0.00096890197 -389.29774 0 9700 -389.29774 -389.29774 1.4951613e-05 5.4748968e-05 -4.3081069e-06 -5.5860221e-06 -389.29774 0 9800 -389.29774 -389.29774 -2.077294e-08 -2.5890143e-08 -1.9042543e-08 -1.7386135e-08 -389.29774 0 9900 -389.29774 -389.29774 -2.7047653e-08 -4.3219104e-08 -5.9943751e-09 -3.192948e-08 -389.29774 0 9935 -389.29774 -389.29774 1.6068908e-09 -7.2790774e-09 4.7044618e-09 7.3952882e-09 -389.29774 0 Loop time of 4.57663 on 1 procs for 4890 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -70.2011736711 -389.297741245 -389.297741245 Force two-norm initial, final = 382.658 1.67196e-11 Force max component initial, final = 340.05 8.84527e-12 Final line search alpha, max atom move = 1 8.84527e-12 Iterations, force evaluations = 4890 9588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0645 | 4.0645 | 4.0645 | 0.0 | 88.81 Neigh | 0.083306 | 0.083306 | 0.083306 | 0.0 | 1.82 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 2.24 Output | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3255 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15888 ave 15888 max 15888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15888 Ave neighs/atom = 136.966 Neighbor list builds = 205 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9935 -389.28092 -389.28092 63.577625 65.710414 65.102019 59.920441 -389.28092 0 10000 -389.28333 -389.28333 -0.47541738 -0.66270757 -1.7991988 1.0356542 -389.28333 0 10100 -389.28333 -389.28333 0.00047891745 0.00010517743 -0.00010532533 0.0014369003 -389.28333 0 10181 -389.28333 -389.28333 -3.5631984e-06 -1.0721617e-06 -1.4800417e-05 5.1829831e-06 -389.28333 0 Loop time of 0.325823 on 1 procs for 246 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280919229 -389.283328489 -389.283328489 Force two-norm initial, final = 0.209927 1.88622e-08 Force max component initial, final = 0.0781373 1.75998e-08 Final line search alpha, max atom move = 1 1.75998e-08 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29764 | 0.29764 | 0.29764 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045285 | 0.0045285 | 0.0045285 | 0.0 | 1.39 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.09 Other | | 0.02334 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10181 -389.23771 -389.23771 154.3978 133.1988 177.82369 152.17091 -389.23771 0 10200 -389.24017 -389.24017 18.00476 12.799417 21.804432 19.41043 -389.24017 0 10300 -389.24019 -389.24019 0.020580923 0.028286748 0.010893125 0.022562896 -389.24019 0 10400 -389.24019 -389.24019 0.00079140096 -0.0021984858 0.002344997 0.0022276917 -389.24019 0 10500 -389.24019 -389.24019 2.2697945e-06 2.4596768e-06 3.7709529e-06 5.787539e-07 -389.24019 0 10558 -389.24019 -389.24019 2.6163173e-08 2.5499513e-08 1.8057064e-08 3.4932942e-08 -389.24019 0 Loop time of 0.362204 on 1 procs for 377 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237708912 -389.24019158 -389.24019158 Force two-norm initial, final = 0.360288 5.69656e-11 Force max component initial, final = 0.211464 4.15442e-11 Final line search alpha, max atom move = 1 4.15442e-11 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32914 | 0.32914 | 0.32914 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069184 | 0.0069184 | 0.0069184 | 0.0 | 1.91 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.12 Other | | 0.02562 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15776 ave 15776 max 15776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15776 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10558 -389.16616 -389.16616 231.46358 173.25764 288.38242 232.75066 -389.16616 0 10600 -389.16883 -389.16883 -8.9399655 -24.599294 -4.3469262 2.1263235 -389.16883 0 10700 -389.16884 -389.16884 0.2849031 0.21887962 0.55101422 0.084815447 -389.16884 0 10800 -389.16884 -389.16884 0.32624761 0.66389462 0.33289084 -0.01804264 -389.16884 0 10900 -389.16884 -389.16884 0.2530357 0.44868242 0.035739686 0.27468498 -389.16884 0 11000 -389.16884 -389.16884 1.3770562e-06 2.1211628e-06 2.8514432e-06 -8.4143745e-07 -389.16884 0 11100 -389.16884 -389.16884 -8.2372416e-09 -5.3656371e-09 -1.4104952e-08 -5.2411356e-09 -389.16884 0 11115 -389.16884 -389.16884 9.8844854e-10 3.495012e-09 -1.1344128e-09 6.0474642e-10 -389.16884 0 Loop time of 0.541122 on 1 procs for 557 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166156166 -389.168838711 -389.168838711 Force two-norm initial, final = 0.515032 6.30765e-12 Force max component initial, final = 0.342989 4.15805e-12 Final line search alpha, max atom move = 1 4.15805e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49137 | 0.49137 | 0.49137 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099039 | 0.0099039 | 0.0099039 | 0.0 | 1.83 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.12 Other | | 0.03908 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11115 -389.06697 -389.06697 284.42298 182.47439 379.42989 291.36466 -389.06697 0 11200 -389.06991 -389.06991 -0.26408658 -0.28153305 -0.2465616 -0.2641651 -389.06991 0 11300 -389.06991 -389.06991 -0.0005556874 0.0019261416 -0.0019593205 -0.0016338833 -389.06991 0 11400 -389.06991 -389.06991 -4.9676171e-05 -2.6256663e-05 -4.9845756e-05 -7.2926094e-05 -389.06991 0 11429 -389.06991 -389.06991 5.9302422e-06 8.739038e-06 8.0279731e-06 1.0237155e-06 -389.06991 0 Loop time of 0.279892 on 1 procs for 314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066974968 -389.069910519 -389.069910519 Force two-norm initial, final = 0.633448 1.42305e-08 Force max component initial, final = 0.451381 1.04005e-08 Final line search alpha, max atom move = 1 1.04005e-08 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25417 | 0.25417 | 0.25417 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052838 | 0.0052838 | 0.0052838 | 0.0 | 1.89 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.12 Other | | 0.02005 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11429 -388.94074 -388.94074 346.38127 206.73283 459.21712 373.19387 -388.94074 0 11500 -388.94419 -388.94419 0.66021282 1.8176159 0.055420072 0.10760252 -388.94419 0 11575 -388.94419 -388.94419 -0.023574426 -0.038593279 0.013446725 -0.045576725 -388.94419 0 Loop time of 0.145893 on 1 procs for 146 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.940737674 -388.944185605 -388.944185605 Force two-norm initial, final = 0.768569 7.30842e-05 Force max component initial, final = 0.546458 5.42405e-05 Final line search alpha, max atom move = 1 5.42405e-05 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13287 | 0.13287 | 0.13287 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026836 | 0.0026836 | 0.0026836 | 0.0 | 1.84 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.12 Other | | 0.01015 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11575 -388.78838 -388.78838 413.87352 252.02192 534.1273 455.47133 -388.78838 0 11600 -388.79263 -388.79263 -3.7561692 -2.950647 -9.4139755 1.0961148 -388.79263 0 11700 -388.79267 -388.79267 0.30951381 0.62518617 0.79287445 -0.4895192 -388.79267 0 11800 -388.79267 -388.79267 0.012955989 0.15351455 -0.18053599 0.065889412 -388.79267 0 11857 -388.79267 -388.79267 0.01574385 -0.0011766332 0.0064456718 0.04196251 -388.79267 0 Loop time of 0.278309 on 1 procs for 282 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.788376742 -388.792667694 -388.792667694 Force two-norm initial, final = 0.910951 5.50493e-05 Force max component initial, final = 0.635828 4.99566e-05 Final line search alpha, max atom move = 1 4.99566e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25402 | 0.25402 | 0.25402 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049963 | 0.0049963 | 0.0049963 | 0.0 | 1.80 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.12 Other | | 0.01892 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11857 -388.61196 -388.61196 491.50656 336.95673 613.60612 523.95682 -388.61196 0 11900 -388.61727 -388.61727 -29.354221 -56.891638 -7.3357503 -23.835274 -388.61727 0 12000 -388.61728 -388.61728 -1.6997792 -2.0311234 -0.72661905 -2.3415952 -388.61728 0 12100 -388.61728 -388.61728 -0.11097323 -0.036026678 -0.074145855 -0.22274717 -388.61728 0 12200 -388.61728 -388.61728 -0.027266806 -0.067155959 0.012257203 -0.02690166 -388.61728 0 12232 -388.61728 -388.61728 0.0015477624 -0.0040750674 0.0090354691 -0.00031711456 -388.61728 0 Loop time of 0.357648 on 1 procs for 375 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611955166 -388.617280658 -388.617280658 Force two-norm initial, final = 1.06535 1.30669e-05 Force max component initial, final = 0.730754 1.07632e-05 Final line search alpha, max atom move = 1 1.07632e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32117 | 0.32117 | 0.32117 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066602 | 0.0066602 | 0.0066602 | 0.0 | 1.86 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.12 Other | | 0.02933 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12232 -388.41371 -388.41371 581.5583 469.62357 686.71774 588.33359 -388.41371 0 12300 -388.42002 -388.42002 -2.7067758 -3.9424784 -2.0373388 -2.1405102 -388.42002 0 12400 -388.42002 -388.42002 0.3014499 0.2504213 0.064864251 0.58906415 -388.42002 0 12500 -388.42002 -388.42002 0.073517018 -0.10980161 0.067637175 0.26271549 -388.42002 0 12600 -388.42002 -388.42002 -0.039816954 -0.051651156 0.026987203 -0.094786909 -388.42002 0 12700 -388.42002 -388.42002 2.5401352e-06 1.6636306e-05 -3.2718263e-05 2.3702362e-05 -388.42002 0 12800 -388.42002 -388.42002 -2.1282043e-08 -3.5915662e-08 -1.2797327e-09 -2.6650735e-08 -388.42002 0 12841 -388.42002 -388.42002 4.5846071e-09 8.0154522e-09 2.3241964e-09 3.4141727e-09 -388.42002 0 Loop time of 0.581579 on 1 procs for 609 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.413706923 -388.420018052 -388.420018052 Force two-norm initial, final = 1.23865 1.15975e-11 Force max component initial, final = 0.818241 9.5569e-12 Final line search alpha, max atom move = 1 9.5569e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5288 | 0.5288 | 0.5288 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01067 | 0.01067 | 0.01067 | 0.0 | 1.83 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.12 Other | | 0.04129 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12841 -388.19606 -388.19606 676.89627 617.32268 746.80675 666.55938 -388.19606 0 12900 -388.20356 -388.20356 0.7581132 10.280162 -7.9019471 -0.1038749 -388.20356 0 13000 -388.20356 -388.20356 -0.0011020157 -0.0024639024 0.0025404508 -0.0033825957 -388.20356 0 13100 -388.20356 -388.20356 3.6529941e-09 3.978566e-08 3.9501337e-08 -6.8328015e-08 -388.20356 0 13118 -388.20356 -388.20356 1.7789625e-09 3.0295085e-09 6.2763585e-09 -3.9689796e-09 -388.20356 0 Loop time of 0.262288 on 1 procs for 277 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.196057831 -388.203563468 -388.203563468 Force two-norm initial, final = 1.42744 9.85633e-12 Force max component initial, final = 0.890375 7.48696e-12 Final line search alpha, max atom move = 1 7.48696e-12 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23764 | 0.23764 | 0.23764 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051239 | 0.0051239 | 0.0051239 | 0.0 | 1.95 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.12 Other | | 0.01916 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15784 ave 15784 max 15784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15784 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13118 -387.96268 -387.96268 760.76372 750.73849 805.52472 726.02794 -387.96268 0 13200 -387.97125 -387.97125 -0.1156165 -0.222418 -0.13483233 0.010400822 -387.97125 0 13300 -387.97125 -387.97125 7.5908171e-05 -3.0748508e-05 0.00035256322 -9.4090199e-05 -387.97125 0 13400 -387.97125 -387.97125 6.7198155e-08 4.178424e-07 -5.6862552e-07 3.5237758e-07 -387.97125 0 13449 -387.97125 -387.97125 1.9785153e-08 8.4395522e-09 3.136388e-08 1.9552027e-08 -387.97125 0 Loop time of 0.371707 on 1 procs for 331 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.962683625 -387.971249276 -387.971249276 Force two-norm initial, final = 1.59967 4.5601e-11 Force max component initial, final = 0.961058 3.7445e-11 Final line search alpha, max atom move = 1 3.7445e-11 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33316 | 0.33316 | 0.33316 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059316 | 0.0059316 | 0.0059316 | 0.0 | 1.60 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.10 Other | | 0.03219 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13449 -387.71678 -387.71678 835.29143 845.34386 863.8499 796.68054 -387.71678 0 13500 -387.72657 -387.72657 2.226578 0.82131885 20.34083 -14.482415 -387.72657 0 13600 -387.72658 -387.72658 0.18802493 0.21752554 0.86755176 -0.5210025 -387.72658 0 13700 -387.72658 -387.72658 -0.0010068687 0.018860008 0.033235038 -0.055115651 -387.72658 0 13800 -387.72658 -387.72658 -0.0026154468 -0.0025510099 -0.00041264122 -0.0048826892 -387.72658 0 13900 -387.72658 -387.72658 -3.1842753e-08 -2.6094744e-08 7.4974856e-08 -1.4440837e-07 -387.72658 0 13955 -387.72658 -387.72658 -1.0004557e-08 -1.186203e-08 -1.1253094e-08 -6.8985482e-09 -387.72658 0 Loop time of 0.485915 on 1 procs for 506 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.716777841 -387.726581312 -387.726581312 Force two-norm initial, final = 1.75548 2.13533e-11 Force max component initial, final = 1.03147 1.41733e-11 Final line search alpha, max atom move = 1 1.41733e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44154 | 0.44154 | 0.44154 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089595 | 0.0089595 | 0.0089595 | 0.0 | 1.84 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.13 Other | | 0.0347 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15752 ave 15752 max 15752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15752 Ave neighs/atom = 135.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13955 -387.46224 -387.46224 886.2942 884.20122 910.46886 864.21252 -387.46224 0 14000 -387.47305 -387.47305 49.856534 55.701179 39.195611 54.672814 -387.47305 0 14100 -387.47317 -387.47317 3.9971804 12.731807 1.0242208 -1.7644864 -387.47317 0 14200 -387.47317 -387.47317 -0.00011930554 -0.0001747893 0.00027449362 -0.00045762093 -387.47317 0 14300 -387.47317 -387.47317 -1.0782786e-07 -2.1231797e-07 -2.4397369e-08 -8.6768229e-08 -387.47317 0 14385 -387.47317 -387.47317 1.6339858e-09 5.7578083e-09 -1.4290244e-09 5.7317354e-10 -387.47317 0 Loop time of 0.404291 on 1 procs for 430 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.462244207 -387.473170499 -387.473170499 Force two-norm initial, final = 1.86352 8.06724e-12 Force max component initial, final = 1.08811 6.88647e-12 Final line search alpha, max atom move = 1 6.88647e-12 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36696 | 0.36696 | 0.36696 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077734 | 0.0077734 | 0.0077734 | 0.0 | 1.92 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.12 Other | | 0.02898 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15720 ave 15720 max 15720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15720 Ave neighs/atom = 135.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14385 -387.20216 -387.20216 907.3721 844.25608 938.28019 939.58002 -387.20216 0 14400 -387.21334 -387.21334 -35.595585 -123.09298 -196.81269 213.11892 -387.21334 0 14500 -387.21448 -387.21448 0.11306692 -0.45685304 -2.0750946 2.8711484 -387.21448 0 14600 -387.21449 -387.21449 -0.0039131878 -0.0096657318 0.01802783 -0.020101661 -387.21449 0 14689 -387.21449 -387.21449 3.5368559e-06 -5.9025733e-08 2.7417903e-06 7.9278031e-06 -387.21449 0 Loop time of 0.330823 on 1 procs for 304 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -387.202156232 -387.214486562 -387.214486562 Force two-norm initial, final = 1.913 1.57725e-08 Force max component initial, final = 1.124 9.48462e-09 Final line search alpha, max atom move = 1 9.48462e-09 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30449 | 0.30449 | 0.30449 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056307 | 0.0056307 | 0.0056307 | 0.0 | 1.70 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.10 Other | | 0.02031 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15692 ave 15692 max 15692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15692 Ave neighs/atom = 135.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14689 -386.94102 -386.94102 937.09698 811.35507 964.50848 1035.4274 -386.94102 0 14700 -386.95303 -386.95303 131.19881 -239.62067 565.76893 67.448171 -386.95303 0 14800 -386.95534 -386.95534 -1.5864868 -3.3624812 -2.1131663 0.71618718 -386.95534 0 14900 -386.95535 -386.95535 5.5564649e-05 5.4517045e-06 -0.00029271752 0.00045395976 -386.95535 0 15000 -386.95535 -386.95535 1.1396379e-08 -3.8390877e-08 2.737888e-08 4.5201135e-08 -386.95535 0 15028 -386.95535 -386.95535 4.1895952e-09 3.5423919e-09 4.0541688e-09 4.9722248e-09 -386.95535 0 Loop time of 0.330353 on 1 procs for 339 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.941021913 -386.955350961 -386.955350961 Force two-norm initial, final = 1.98566 9.53555e-12 Force max component initial, final = 1.23999 5.95387e-12 Final line search alpha, max atom move = 1 5.95387e-12 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30093 | 0.30093 | 0.30093 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060093 | 0.0060093 | 0.0060093 | 0.0 | 1.82 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.11 Other | | 0.02297 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15028 -386.68479 -386.68479 950.60417 750.38221 984.55717 1116.8731 -386.68479 0 15100 -386.70109 -386.70109 0.20030692 -19.427519 11.879667 8.1487725 -386.70109 0 15200 -386.70111 -386.70111 0.22173423 0.041225042 0.0030014342 0.62097622 -386.70111 0 15300 -386.70111 -386.70111 0.13317514 0.038255549 0.12003074 0.24123914 -386.70111 0 15400 -386.70111 -386.70111 0.14428236 0.14064826 0.14428925 0.14790956 -386.70111 0 15500 -386.70111 -386.70111 0.0026521787 0.0034721631 0.0021658451 0.0023185279 -386.70111 0 15600 -386.70111 -386.70111 0.00047214283 0.00051365713 0.00045135584 0.00045141551 -386.70111 0 15700 -386.70111 -386.70111 3.6018714e-05 3.1397423e-05 3.9994218e-05 3.66645e-05 -386.70111 0 15800 -386.70111 -386.70111 -3.6327285e-08 -9.8548031e-08 -1.4473338e-08 4.0395141e-09 -386.70111 0 15817 -386.70111 -386.70111 -1.3346783e-08 -1.4212743e-08 -1.8261562e-08 -7.5660447e-09 -386.70111 0 Loop time of 0.811602 on 1 procs for 789 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.684789569 -386.701105673 -386.701105673 Force two-norm initial, final = 2.03241 2.93e-11 Force max component initial, final = 1.33918 2.19328e-11 Final line search alpha, max atom move = 1 2.19328e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72973 | 0.72973 | 0.72973 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 1.86 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.11 Other | | 0.06574 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 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: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15817 -386.43854 -386.43854 970.43664 728.18523 1007.8966 1175.2281 -386.43854 0 15900 -386.45708 -386.45708 -1.1182753 2.0697467 -4.7816629 -0.64290975 -386.45708 0 16000 -386.4571 -386.4571 0.05592562 2.077954 -1.8765103 -0.033666861 -386.4571 0 16100 -386.4571 -386.4571 -0.00054849638 -0.00081840734 -0.00034518613 -0.00048189566 -386.4571 0 16200 -386.4571 -386.4571 -5.7704864e-06 -5.5538562e-07 -1.3922755e-05 -2.8333186e-06 -386.4571 0 16250 -386.4571 -386.4571 3.0907065e-09 3.8715372e-09 2.620945e-09 2.7796374e-09 -386.4571 0 Loop time of 0.404473 on 1 procs for 433 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.438542266 -386.457104706 -386.457104706 Force two-norm initial, final = 2.08699 1.11194e-11 Force max component initial, final = 1.41112 4.65722e-12 Final line search alpha, max atom move = 1 4.65722e-12 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3672 | 0.3672 | 0.3672 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081697 | 0.0081697 | 0.0081697 | 0.0 | 2.02 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.02854 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16250 -386.2087 -386.2087 974.43156 713.50036 1023.2066 1186.5877 -386.2087 0 16300 -386.22752 -386.22752 156.45893 -0.75467888 210.96371 259.16775 -386.22752 0 16400 -386.22936 -386.22936 0.62101829 4.2740433 -1.7627116 -0.64827684 -386.22936 0 16500 -386.22937 -386.22937 0.72010997 0.62184556 1.0126852 0.52579919 -386.22937 0 16600 -386.22937 -386.22937 1.0157807 1.6934519 0.87973024 0.47415991 -386.22937 0 16700 -386.22937 -386.22937 -0.2922017 -0.38141141 -0.068733345 -0.42646035 -386.22937 0 16800 -386.22937 -386.22937 0.016451409 0.029146161 0.021255225 -0.0010471597 -386.22937 0 16900 -386.22937 -386.22937 -0.0064272112 -0.014320746 0.0024932472 -0.0074541353 -386.22937 0 16965 -386.22937 -386.22937 0.00096780791 0.0019313145 0.00011268703 0.00085942221 -386.22937 0 Loop time of 0.642994 on 1 procs for 715 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.208702974 -386.229369939 -386.229369939 Force two-norm initial, final = 2.10232 2.7192e-06 Force max component initial, final = 1.42712 2.3282e-06 Final line search alpha, max atom move = 1 2.3282e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57893 | 0.57893 | 0.57893 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012269 | 0.012269 | 0.012269 | 0.0 | 1.91 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.11 Other | | 0.05094 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16965 -386.00011 -386.00011 957.20738 717.64666 1009.9737 1144.0018 -386.00011 0 17000 -386.01645 -386.01645 -238.76371 -46.576983 -424.94021 -244.77393 -386.01645 0 17100 -386.01887 -386.01887 -1.1931032 -6.8399763 15.528967 -12.2683 -386.01887 0 17200 -386.0189 -386.0189 -0.30597032 0.20820558 -1.1081251 -0.01799146 -386.0189 0 17300 -386.0189 -386.0189 0.00026815878 -0.00036862354 -0.0022520799 0.0034251797 -386.0189 0 17400 -386.0189 -386.0189 -1.8205179e-07 -1.2309631e-07 -5.4912031e-07 1.2606126e-07 -386.0189 0 17470 -386.0189 -386.0189 3.5627774e-08 1.8563461e-08 5.6774541e-08 3.1545318e-08 -386.0189 0 Loop time of 0.452966 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -386.000108965 -386.01889834 -386.01889834 Force two-norm initial, final = 2.06235 8.19555e-11 Force max component initial, final = 1.37858 6.85783e-11 Final line search alpha, max atom move = 1 6.85783e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40982 | 0.40982 | 0.40982 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01064 | 0.01064 | 0.01064 | 0.0 | 2.35 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.03188 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17470 -385.80471 -385.80471 957.45151 762.88002 1008.4949 1100.9796 -385.80471 0 17500 -385.81781 -385.81781 -169.53611 -200.54972 -213.2784 -94.780213 -385.81781 0 17600 -385.81957 -385.81957 -10.187846 -29.49549 -6.1794905 5.1114436 -385.81957 0 17700 -385.81959 -385.81959 0.033356454 -0.069729656 0.22235462 -0.052555597 -385.81959 0 17800 -385.81959 -385.81959 0.086395122 0.036396502 0.030619526 0.19216934 -385.81959 0 17900 -385.81959 -385.81959 -0.00057248438 -0.0003733148 0.00011117398 -0.0014553123 -385.81959 0 18000 -385.81959 -385.81959 9.0020958e-06 2.6049067e-06 2.1520071e-05 2.8813099e-06 -385.81959 0 18100 -385.81959 -385.81959 2.4174093e-08 2.8269373e-08 1.8688307e-08 2.5564598e-08 -385.81959 0 18147 -385.81959 -385.81959 -4.3446395e-09 -2.2705327e-09 -5.8335007e-09 -4.929885e-09 -385.81959 0 Loop time of 0.592054 on 1 procs for 677 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.804713651 -385.819587092 -385.819587092 Force two-norm initial, final = 2.05276 1.05991e-11 Force max component initial, final = 1.3292 7.05615e-12 Final line search alpha, max atom move = 1 7.05615e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.537 | 0.537 | 0.537 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011745 | 0.011745 | 0.011745 | 0.0 | 1.98 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.12 Other | | 0.04249 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18147 -385.61496 -385.61496 978.46014 827.20633 1014.0207 1094.1534 -385.61496 0 18200 -385.62733 -385.62733 -16.427326 12.438507 -13.272925 -48.44756 -385.62733 0 18300 -385.62799 -385.62799 -0.12366635 1.6626996 -0.61585658 -1.4178421 -385.62799 0 18400 -385.62799 -385.62799 -0.42463156 -1.0041831 0.035313365 -0.30502493 -385.62799 0 18500 -385.62799 -385.62799 0.0057384932 0.094832037 0.1260286 -0.20364516 -385.62799 0 18600 -385.62799 -385.62799 -1.8429873e-06 1.0146008e-05 -2.33506e-05 7.6756305e-06 -385.62799 0 18700 -385.62799 -385.62799 2.1185314e-09 1.5039544e-08 -1.671395e-08 8.0300006e-09 -385.62799 0 18784 -385.62799 -385.62799 5.1643576e-10 1.620709e-09 -8.7647364e-10 8.0507187e-10 -385.62799 0 Loop time of 0.574173 on 1 procs for 637 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.614959304 -385.627987755 -385.627987755 Force two-norm initial, final = 2.0898 2.97518e-12 Force max component initial, final = 1.3231 1.96261e-12 Final line search alpha, max atom move = 1 1.96261e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52062 | 0.52062 | 0.52062 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010896 | 0.010896 | 0.010896 | 0.0 | 1.90 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.12 Other | | 0.04189 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153 ave 2153 max 2153 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: 15468 ave 15468 max 15468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15468 Ave neighs/atom = 133.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18784 -385.43076 -385.43076 1004.5443 885.42149 1013.1487 1115.0628 -385.43076 0 18800 -385.4406 -385.4406 35.59949 79.670633 35.861925 -8.7340899 -385.4406 0 18900 -385.44292 -385.44292 -0.018625848 -6.6929341 4.6906003 1.9464563 -385.44292 0 19000 -385.44294 -385.44294 -0.0071070255 -0.95257204 1.1903799 -0.25912895 -385.44294 0 19100 -385.44294 -385.44294 -3.9297226e-05 -9.3133571e-05 1.2340723e-05 -3.7098829e-05 -385.44294 0 19200 -385.44294 -385.44294 1.8933845e-09 4.1225192e-08 2.5934115e-08 -6.1479153e-08 -385.44294 0 19262 -385.44294 -385.44294 -8.0013488e-09 -1.2028581e-08 -7.5244279e-10 -1.1223023e-08 -385.44294 0 Loop time of 0.430266 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.430763994 -385.442941584 -385.442941584 Force two-norm initial, final = 2.14241 2.05237e-11 Force max component initial, final = 1.35042 1.45856e-11 Final line search alpha, max atom move = 1 1.45856e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38911 | 0.38911 | 0.38911 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091093 | 0.0091093 | 0.0091093 | 0.0 | 2.12 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.13 Other | | 0.03137 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19262 -385.25268 -385.25268 1024.9618 928.16961 1004.7126 1142.0031 -385.25268 0 19300 -385.26428 -385.26428 -10.864894 -13.611147 -20.937488 1.9539526 -385.26428 0 19400 -385.26465 -385.26465 -0.18262753 0.018337683 -0.30034463 -0.26587564 -385.26465 0 19500 -385.26465 -385.26465 -0.014229083 -0.013383618 -0.019063556 -0.010240075 -385.26465 0 19600 -385.26465 -385.26465 -1.9549465e-07 2.9647934e-07 1.435605e-07 -1.0265238e-06 -385.26465 0 19700 -385.26465 -385.26465 -5.6546713e-08 -4.695247e-08 -7.672162e-08 -4.5966051e-08 -385.26465 0 19785 -385.26465 -385.26465 4.6221104e-09 9.7324605e-09 -7.7251869e-10 4.9063894e-09 -385.26465 0 Loop time of 0.479606 on 1 procs for 523 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.252678213 -385.264648667 -385.264648667 Force two-norm initial, final = 2.18638 1.34586e-11 Force max component initial, final = 1.38508 1.18182e-11 Final line search alpha, max atom move = 1 1.18182e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43511 | 0.43511 | 0.43511 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090973 | 0.0090973 | 0.0090973 | 0.0 | 1.90 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.12 Other | | 0.03473 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19785 -385.08213 -385.08213 1030.6053 944.99825 977.17928 1169.6383 -385.08213 0 19800 -385.09185 -385.09185 -40.292525 -113.76505 -25.733849 18.621325 -385.09185 0 19900 -385.09416 -385.09416 0.25087651 -1.9849153 1.0372816 1.7002632 -385.09416 0 20000 -385.09419 -385.09419 -0.57313088 -0.7846504 -0.084489893 -0.85025235 -385.09419 0 20100 -385.09419 -385.09419 -0.20684217 -0.25049071 -0.13236944 -0.23766635 -385.09419 0 20200 -385.09419 -385.09419 -0.0050751143 -0.0058447726 -0.0050771554 -0.0043034149 -385.09419 0 20300 -385.09419 -385.09419 6.6600462e-05 7.0766298e-05 6.6658173e-05 6.2376914e-05 -385.09419 0 20400 -385.09419 -385.09419 -1.2585901e-07 -2.2633484e-07 -2.5838533e-08 -1.2540367e-07 -385.09419 0 20432 -385.09419 -385.09419 -5.8789855e-10 -5.1316926e-10 -1.3450702e-09 9.4543788e-11 -385.09419 0 Loop time of 0.6131 on 1 procs for 647 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.082134754 -385.09418829 -385.09418829 Force two-norm initial, final = 2.203 6.98169e-12 Force max component initial, final = 1.42073 1.69677e-12 Final line search alpha, max atom move = 1 1.69677e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55686 | 0.55686 | 0.55686 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011316 | 0.011316 | 0.011316 | 0.0 | 1.85 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.12 Other | | 0.04408 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15356 ave 15356 max 15356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15356 Ave neighs/atom = 132.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20432 -384.92074 -384.92074 1007.4005 927.97596 925.53143 1168.6942 -384.92074 0 20500 -384.93202 -384.93202 23.625245 25.793627 22.427754 22.654354 -384.93202 0 20600 -384.93275 -384.93275 0.51979052 -1.4923381 -0.7495906 3.8013003 -384.93275 0 20700 -384.93275 -384.93275 -0.053801829 0.0023789715 -0.044082011 -0.11970245 -384.93275 0 20800 -384.93275 -384.93275 -3.7076535e-05 -0.00097197501 0.003391302 -0.0025305566 -384.93275 0 20900 -384.93275 -384.93275 5.500669e-07 6.696753e-07 5.3571401e-07 4.4481138e-07 -384.93275 0 20975 -384.93275 -384.93275 -1.4962232e-08 -2.4009291e-08 -5.6001137e-09 -1.5277292e-08 -384.93275 0 Loop time of 0.647272 on 1 procs for 543 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.920737446 -384.93275359 -384.93275359 Force two-norm initial, final = 2.1604 3.54335e-11 Force max component initial, final = 1.4218 2.92464e-11 Final line search alpha, max atom move = 1 2.92464e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57828 | 0.57828 | 0.57828 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0134 | 0.0134 | 0.0134 | 0.0 | 2.07 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.14 Other | | 0.05455 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15320 ave 15320 max 15320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15320 Ave neighs/atom = 132.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20975 -384.769 -384.769 966.16261 905.67857 861.91269 1130.8966 -384.769 0 21000 -384.7783 -384.7783 60.433951 63.268008 27.392122 90.641721 -384.7783 0 21100 -384.7804 -384.7804 17.414305 15.853611 11.695221 24.694084 -384.7804 0 21200 -384.78042 -384.78042 -0.85487654 -0.98475448 -0.98828136 -0.59159378 -384.78042 0 21300 -384.78042 -384.78042 0.29510803 0.22265872 0.27970804 0.38295733 -384.78042 0 21400 -384.78042 -384.78042 0.017327179 0.00059487904 0.031066445 0.020320213 -384.78042 0 21500 -384.78042 -384.78042 4.2466475e-07 -5.4889896e-05 0.00010354826 -4.7384369e-05 -384.78042 0 21571 -384.78042 -384.78042 -2.2261304e-07 -1.6817138e-07 -1.930808e-07 -3.0658694e-07 -384.78042 0 Loop time of 0.630662 on 1 procs for 596 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.768999188 -384.78041953 -384.78041953 Force two-norm initial, final = 2.07745 6.21903e-10 Force max component initial, final = 1.37804 3.73551e-10 Final line search alpha, max atom move = 1 3.73551e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55023 | 0.55023 | 0.55023 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011248 | 0.011248 | 0.011248 | 0.0 | 1.78 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.06827 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 132 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21571 -384.62565 -384.62565 914.91376 870.8789 788.63983 1085.2225 -384.62565 0 21600 -384.63416 -384.63416 29.381559 56.485519 25.326707 6.3324504 -384.63416 0 21700 -384.63546 -384.63546 -7.3523259 -12.455822 -23.452103 13.850947 -384.63546 0 21800 -384.63549 -384.63549 -0.028002227 -0.0061586452 -0.069846202 -0.0080018333 -384.63549 0 21900 -384.63549 -384.63549 0.0002923148 0.00015721563 0.00041300638 0.00030672238 -384.63549 0 22000 -384.63549 -384.63549 -2.9682933e-09 -8.5470614e-09 1.1294022e-08 -1.1651841e-08 -384.63549 0 22057 -384.63549 -384.63549 4.1178656e-09 3.0684909e-09 1.4409418e-09 7.8441641e-09 -384.63549 0 Loop time of 0.461946 on 1 procs for 486 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.625653752 -384.635485065 -384.635485065 Force two-norm initial, final = 1.97487 1.24677e-11 Force max component initial, final = 1.32451 9.57382e-12 Final line search alpha, max atom move = 1 9.57382e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41475 | 0.41475 | 0.41475 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011705 | 0.011705 | 0.011705 | 0.0 | 2.53 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.03482 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 15304 ave 15304 max 15304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15304 Ave neighs/atom = 131.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22057 -384.48741 -384.48741 865.80318 836.63166 722.5055 1038.2724 -384.48741 0 22100 -384.49568 -384.49568 -5.2029192 5.2573705 -5.5560956 -15.310032 -384.49568 0 22200 -384.49602 -384.49602 0.066932464 -4.3336724 1.8428065 2.6916633 -384.49602 0 22300 -384.49602 -384.49602 -0.070890064 0.56924285 -0.82257894 0.040665902 -384.49602 0 22400 -384.49602 -384.49602 -0.010223014 -0.054635547 -0.008086214 0.032052719 -384.49602 0 22500 -384.49602 -384.49602 -3.0298945e-05 -2.7078859e-05 -3.0553304e-05 -3.3264671e-05 -384.49602 0 22600 -384.49602 -384.49602 7.325556e-10 -1.5596984e-08 2.4841481e-08 -7.0468308e-09 -384.49602 0 22612 -384.49602 -384.49602 1.3065619e-09 3.4225604e-09 -2.8429051e-09 3.3400303e-09 -384.49602 0 Loop time of 0.505004 on 1 procs for 555 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.487413202 -384.496021355 -384.496021355 Force two-norm initial, final = 1.87644 1.40973e-11 Force max component initial, final = 1.26903 4.187e-12 Final line search alpha, max atom move = 1 4.187e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45582 | 0.45582 | 0.45582 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010076 | 0.010076 | 0.010076 | 0.0 | 2.00 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.12 Other | | 0.03839 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15296 ave 15296 max 15296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15296 Ave neighs/atom = 131.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22612 -384.35331 -384.35331 812.83461 791.22277 657.90835 989.37271 -384.35331 0 22700 -384.36093 -384.36093 5.1553673 2.8166897 3.3155952 9.3338169 -384.36093 0 22800 -384.36095 -384.36095 1.9423161 3.9913793 0.56942796 1.2661411 -384.36095 0 22900 -384.36095 -384.36095 0.2688948 0.51853856 0.41802685 -0.12988101 -384.36095 0 23000 -384.36095 -384.36095 0.12691972 0.15469085 0.12617319 0.099895125 -384.36095 0 23100 -384.36095 -384.36095 0.01003624 0.010048592 0.0068863643 0.013173765 -384.36095 0 23200 -384.36095 -384.36095 0.00010462694 8.6755311e-05 8.414102e-05 0.0001429845 -384.36095 0 23300 -384.36095 -384.36095 1.3095968e-06 1.5310198e-06 1.5472742e-06 8.5049639e-07 -384.36095 0 23400 -384.36095 -384.36095 -7.7686954e-09 -5.462002e-09 3.0083894e-08 -4.7927978e-08 -384.36095 0 23412 -384.36095 -384.36095 -1.5431423e-09 -1.7751648e-09 -1.7465256e-09 -1.1077366e-09 -384.36095 0 Loop time of 0.759907 on 1 procs for 800 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.353314872 -384.360950215 -384.360950215 Force two-norm initial, final = 1.76995 4.06538e-12 Force max component initial, final = 1.21082 2.17415e-12 Final line search alpha, max atom move = 1 2.17415e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68789 | 0.68789 | 0.68789 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 1.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.12 Other | | 0.05638 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15256 Ave neighs/atom = 131.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23412 -384.22225 -384.22225 752.11794 724.86716 601.36157 930.12509 -384.22225 0 23500 -384.22883 -384.22883 -10.716384 6.0565878 14.845064 -53.050804 -384.22883 0 23600 -384.22889 -384.22889 5.30189 5.3288783 4.2720693 6.3047225 -384.22889 0 23700 -384.22889 -384.22889 0.11440971 -0.3429297 0.43327397 0.25288485 -384.22889 0 23800 -384.22889 -384.22889 -0.23067489 -0.34198338 -0.13391052 -0.21613078 -384.22889 0 23900 -384.22889 -384.22889 -2.5113736e-05 -0.00028216116 -0.00049516963 0.00070198958 -384.22889 0 24000 -384.22889 -384.22889 -1.6376493e-07 1.1026634e-06 -3.6829653e-06 2.0890072e-06 -384.22889 0 24100 -384.22889 -384.22889 9.8549982e-09 1.4624431e-08 8.5438568e-09 6.3967064e-09 -384.22889 0 24110 -384.22889 -384.22889 6.1876302e-09 7.6398492e-09 7.2759401e-09 3.6471012e-09 -384.22889 0 Loop time of 0.646849 on 1 procs for 698 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.222250343 -384.228885923 -384.228885923 Force two-norm initial, final = 1.64454 1.90264e-11 Force max component initial, final = 1.13963 9.3667e-12 Final line search alpha, max atom move = 1 9.3667e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58353 | 0.58353 | 0.58353 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013059 | 0.013059 | 0.013059 | 0.0 | 2.02 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.04938 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15240 Ave neighs/atom = 131.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24110 -384.09217 -384.09217 710.78194 690.00186 549.8279 892.51607 -384.09217 0 24200 -384.09815 -384.09815 -33.330512 -33.986785 -36.892881 -29.111869 -384.09815 0 24300 -384.09822 -384.09822 12.213278 19.442446 6.0358843 11.161504 -384.09822 0 24400 -384.09822 -384.09822 0.86432893 2.3181396 -0.18348846 0.45833563 -384.09822 0 24500 -384.09822 -384.09822 0.64925138 0.59757966 0.59826732 0.75190715 -384.09822 0 24600 -384.09822 -384.09822 -0.043842576 -0.025208208 -0.069283691 -0.037035828 -384.09822 0 24700 -384.09822 -384.09822 0.03291021 0.042912347 0.036778561 0.019039722 -384.09822 0 24768 -384.09822 -384.09822 0.0034162841 0.018923908 -0.0034069704 -0.0052680858 -384.09822 0 Loop time of 0.61088 on 1 procs for 658 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.09216918 -384.098224422 -384.098224422 Force two-norm initial, final = 1.56118 2.7102e-05 Force max component initial, final = 1.09468 2.32243e-05 Final line search alpha, max atom move = 1 2.32243e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54755 | 0.54755 | 0.54755 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 1.96 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.12 Other | | 0.05052 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 131.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24768 -383.96278 -383.96278 678.29078 664.24148 498.17139 872.45947 -383.96278 0 24800 -383.96846 -383.96846 -105.55342 -122.5006 -111.83615 -82.323505 -383.96846 0 24900 -384.13949 -384.13949 -26.284186 -33.129333 -10.225261 -35.497965 -384.13949 0 25000 -384.15071 -384.15071 9.5611238 1.6314888 21.150545 5.9013373 -384.15071 0 25100 -384.1508 -384.1508 7.1016501 10.53039 6.3177925 4.4567681 -384.1508 0 25200 -384.1508 -384.1508 0.30142203 -0.26267857 0.073732322 1.0932123 -384.1508 0 25300 -384.1508 -384.1508 0.17192266 0.17226967 0.28257402 0.060924293 -384.1508 0 25400 -384.1508 -384.1508 0.0054899694 -0.028322148 0.15656024 -0.11176818 -384.1508 0 25500 -384.1508 -384.1508 -0.022485332 -0.029809752 -0.019864477 -0.017781766 -384.1508 0 25600 -384.1508 -384.1508 2.2423556e-07 -1.0147482e-06 1.4060988e-06 2.8135611e-07 -384.1508 0 25700 -384.1508 -384.1508 1.8635515e-10 -2.5055809e-10 3.4088748e-09 -2.5992512e-09 -384.1508 0 25704 -384.1508 -384.1508 -7.852578e-10 2.8096617e-11 1.9787693e-10 -2.581747e-09 -384.1508 0 Loop time of 0.858651 on 1 procs for 936 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.962776681 -384.150804632 -384.150804632 Force two-norm initial, final = 1.49948 5.94157e-12 Force max component initial, final = 1.07116 3.16718e-12 Final line search alpha, max atom move = 1 3.16718e-12 Iterations, force evaluations = 936 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77684 | 0.77684 | 0.77684 | 0.0 | 90.47 Neigh | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.05 Comm | 0.016741 | 0.016741 | 0.016741 | 0.0 | 1.95 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.12 Other | | 0.06341 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 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: 15128 ave 15128 max 15128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15128 Ave neighs/atom = 130.414 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25704 -384.07028 -384.07028 495.91143 370.74894 347.05925 769.92611 -384.07028 0 25800 -384.07512 -384.07512 37.47964 37.780149 29.840654 44.818118 -384.07512 0 25900 -384.07532 -384.07532 3.007505 1.7252395 7.4046442 -0.10736877 -384.07532 0 26000 -384.07532 -384.07532 -0.33447541 -0.55883229 -0.29896966 -0.14562429 -384.07532 0 26100 -384.07532 -384.07532 0.0016817173 -0.0054761001 -0.0048623007 0.015383553 -384.07532 0 26200 -384.07532 -384.07532 -0.00069547066 -0.0002813231 -0.0019334418 0.00012835288 -384.07532 0 26300 -384.07532 -384.07532 -6.9117153e-06 -3.9578017e-05 -1.9245491e-06 2.076742e-05 -384.07532 0 26400 -384.07532 -384.07532 2.8760625e-07 2.6423997e-07 2.9555934e-07 3.0301945e-07 -384.07532 0 26500 -384.07532 -384.07532 3.2947164e-08 -8.8906687e-09 8.5802674e-08 2.1929487e-08 -384.07532 0 26540 -384.07532 -384.07532 3.8402474e-09 5.6234166e-09 1.6962367e-09 4.2010889e-09 -384.07532 0 Loop time of 0.769499 on 1 procs for 836 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.070279616 -384.075318154 -384.075318154 Force two-norm initial, final = 1.15851 1.05268e-11 Force max component initial, final = 0.952247 6.96316e-12 Final line search alpha, max atom move = 1 6.96316e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69558 | 0.69558 | 0.69558 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 1.96 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.13 Other | | 0.05766 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15116 ave 15116 max 15116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15116 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26540 -383.99866 -383.99866 449.54537 269.24254 314.41089 764.98268 -383.99866 0 26600 -384.00576 -384.00576 -121.214 -97.78853 -224.99545 -40.858021 -384.00576 0 26700 -384.00737 -384.00737 -83.442067 -81.953028 -115.4407 -52.932476 -384.00737 0 26800 -384.00755 -384.00755 -10.942726 -12.197958 -14.930197 -5.7000226 -384.00755 0 26900 -384.00755 -384.00755 -0.046855292 -0.0022614918 -0.11331141 -0.024992976 -384.00755 0 27000 -384.00755 -384.00755 -0.0046374695 -0.0069483406 -0.0040967517 -0.0028673163 -384.00755 0 27100 -384.00755 -384.00755 -7.3604873e-06 2.2658243e-05 -2.6357827e-05 -1.8381878e-05 -384.00755 0 27200 -384.00755 -384.00755 -4.0497452e-08 -4.1894352e-08 -4.2433327e-08 -3.7164677e-08 -384.00755 0 27261 -384.00755 -384.00755 5.3819202e-09 1.2471704e-08 5.728671e-10 3.1011897e-09 -384.00755 0 Loop time of 0.668438 on 1 procs for 721 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.998664076 -384.007553109 -384.007553109 Force two-norm initial, final = 1.09396 1.86142e-11 Force max component initial, final = 0.947332 1.54676e-11 Final line search alpha, max atom move = 1 1.54676e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60368 | 0.60368 | 0.60368 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01291 | 0.01291 | 0.01291 | 0.0 | 1.93 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.12 Other | | 0.0509 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2168 ave 2168 max 2168 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27261 -383.9368 -383.9368 401.20923 206.22069 282.27799 715.129 -383.9368 0 27300 -383.94009 -383.94009 23.143676 -1.69525 56.973459 14.152819 -383.94009 0 27400 -383.94062 -383.94062 -1.6223922 -0.69827395 -4.3239176 0.15501485 -383.94062 0 27500 -383.94062 -383.94062 -1.1752873 -2.2220119 -1.6742611 0.37041112 -383.94062 0 27600 -383.94063 -383.94063 -0.80044632 -1.00429 -1.0511696 -0.34587944 -383.94063 0 27700 -383.94063 -383.94063 0.095176739 0.16907906 0.026585025 0.08986613 -383.94063 0 27800 -383.94063 -383.94063 0.0009334022 0.0018515506 -0.0011222876 0.0020709436 -383.94063 0 27900 -383.94063 -383.94063 5.8452836e-06 1.1024653e-05 2.8650953e-06 3.6461025e-06 -383.94063 0 28000 -383.94063 -383.94063 1.7681192e-09 -1.1416413e-09 2.2391176e-08 -1.5945177e-08 -383.94063 0 28093 -383.94063 -383.94063 1.2277705e-08 1.0691354e-08 1.5805142e-08 1.033662e-08 -383.94063 0 Loop time of 0.787421 on 1 procs for 832 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.936801409 -383.940626685 -383.940626685 Force two-norm initial, final = 1.00322 2.69738e-11 Force max component initial, final = 0.886812 1.96154e-11 Final line search alpha, max atom move = 1 1.96154e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71161 | 0.71161 | 0.71161 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015628 | 0.015628 | 0.015628 | 0.0 | 1.98 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.12 Other | | 0.05908 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15068 ave 15068 max 15068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15068 Ave neighs/atom = 129.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28093 -383.86825 -383.86825 381.4472 189.76515 268.24878 686.32766 -383.86825 0 28100 -383.87001 -383.87001 15.564122 -1.9130148 48.735492 -0.13011207 -383.87001 0 28200 -383.87162 -383.87162 -6.7221972 12.120754 -16.342625 -15.944721 -383.87162 0 28300 -383.87164 -383.87164 -0.12109764 -0.051302032 -0.25683909 -0.055151792 -383.87164 0 28400 -383.87164 -383.87164 -0.058288421 -0.088957318 0.014827397 -0.10073534 -383.87164 0 28500 -383.87164 -383.87164 -0.0037754149 -0.0043711161 -0.0047435698 -0.0022115588 -383.87164 0 28600 -383.87164 -383.87164 -1.5242533e-07 1.2461928e-06 -2.1906016e-06 4.8713274e-07 -383.87164 0 28665 -383.87164 -383.87164 4.5013776e-09 4.8323027e-09 8.738539e-09 -6.6708879e-11 -383.87164 0 Loop time of 0.539441 on 1 procs for 572 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.868247407 -383.871642226 -383.871642226 Force two-norm initial, final = 0.959662 1.74601e-11 Force max component initial, final = 0.851636 1.08512e-11 Final line search alpha, max atom move = 1 1.08512e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4794 | 0.4794 | 0.4794 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011029 | 0.011029 | 0.011029 | 0.0 | 2.04 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.12 Other | | 0.04825 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15044 ave 15044 max 15044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15044 Ave neighs/atom = 129.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28665 -383.79665 -383.79665 388.11025 218.17343 263.60902 682.54829 -383.79665 0 28700 -383.79979 -383.79979 -5.6216007 -15.178083 -7.1694355 5.4827167 -383.79979 0 28800 -383.8001 -383.8001 -17.632767 -10.897925 -30.859183 -11.141194 -383.8001 0 28900 -383.80011 -383.80011 -0.041808266 -0.55068313 0.13887348 0.28638486 -383.80011 0 29000 -383.80011 -383.80011 -0.77823273 -1.2139561 -1.0146616 -0.10608049 -383.80011 0 29100 -383.80011 -383.80011 0.0006187596 0.0013535453 0.0012320838 -0.00072935032 -383.80011 0 29200 -383.80011 -383.80011 -9.1730984e-08 2.8503659e-07 -1.4054351e-06 8.4520557e-07 -383.80011 0 29253 -383.80011 -383.80011 -3.4099208e-08 -4.7615933e-08 -7.6050364e-08 2.1368673e-08 -383.80011 0 Loop time of 0.525757 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.796651974 -383.800105783 -383.800105783 Force two-norm initial, final = 0.96263 1.17882e-10 Force max component initial, final = 0.84742 9.44948e-11 Final line search alpha, max atom move = 1 9.44948e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47491 | 0.47491 | 0.47491 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010542 | 0.010542 | 0.010542 | 0.0 | 2.01 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.03957 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 15024 ave 15024 max 15024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15024 Ave neighs/atom = 129.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29253 -383.72299 -383.72299 419.61517 291.51611 270.03172 697.29767 -383.72299 0 29300 -383.72657 -383.72657 33.375951 14.940118 48.985533 36.202203 -383.72657 0 29400 -383.72677 -383.72677 1.1249355 2.4186698 0.35739221 0.59874462 -383.72677 0 29493 -383.72677 -383.72677 0.013115378 0.014134228 0.001187466 0.024024441 -383.72677 0 Loop time of 0.228775 on 1 procs for 240 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.722988699 -383.726773935 -383.726773935 Force two-norm initial, final = 1.01074 6.21469e-05 Force max component initial, final = 0.866243 2.98401e-05 Final line search alpha, max atom move = 1 2.98401e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20594 | 0.20594 | 0.20594 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045545 | 0.0045545 | 0.0045545 | 0.0 | 1.99 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.11 Other | | 0.01798 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 15020 ave 15020 max 15020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15020 Ave neighs/atom = 129.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29493 -383.64842 -383.64842 441.06951 335.58085 273.33312 714.29455 -383.64842 0 29500 -383.65017 -383.65017 -1.6856336 -28.614322 24.782019 -1.2245978 -383.65017 0 29600 -383.6527 -383.6527 -1.6103215 -2.7112488 -2.3848787 0.26516303 -383.6527 0 29700 -383.65275 -383.65275 -0.46624 0.57452428 -2.7637477 0.79050338 -383.65275 0 29800 -383.65275 -383.65275 -0.36059359 -0.97243244 0.61154581 -0.72089415 -383.65275 0 29900 -383.65275 -383.65275 -0.0043737134 -0.03715639 0.12771208 -0.10367683 -383.65275 0 30000 -383.65275 -383.65275 -1.6579637e-06 1.7665523e-05 -3.971774e-06 -1.866764e-05 -383.65275 0 30044 -383.65275 -383.65275 -2.9561387e-07 -9.9965792e-07 -2.5608835e-07 3.6890466e-07 -383.65275 0 Loop time of 0.496781 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.648423739 -383.652748967 -383.652748967 Force two-norm initial, final = 1.05111 2.62995e-09 Force max component initial, final = 0.887971 1.24363e-09 Final line search alpha, max atom move = 1 1.24363e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44866 | 0.44866 | 0.44866 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098181 | 0.0098181 | 0.0098181 | 0.0 | 1.98 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.13 Other | | 0.03754 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 15012 ave 15012 max 15012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15012 Ave neighs/atom = 129.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30044 -383.57317 -383.57317 427.01991 309.46029 264.08154 707.5179 -383.57317 0 30100 -383.57704 -383.57704 10.712428 12.350505 12.905632 6.8811483 -383.57704 0 30200 -383.57738 -383.57738 -3.4027565 -5.9696134 -6.6636956 2.4250397 -383.57738 0 30300 -383.57738 -383.57738 0.30312985 -0.00147823 0.4396955 0.47117228 -383.57738 0 30400 -383.57738 -383.57738 1.2225672 1.2789611 0.63215213 1.7565884 -383.57738 0 30500 -383.57738 -383.57738 -9.3808911e-05 7.6612263e-06 -0.00025863822 -3.0449733e-05 -383.57738 0 30508 -383.57738 -383.57738 1.5756949e-06 3.2914128e-05 -3.6858019e-05 8.6709754e-06 -383.57738 0 Loop time of 0.426995 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.573166966 -383.57737927 -383.57737927 Force two-norm initial, final = 1.02782 8.50355e-08 Force max component initial, final = 0.880265 4.59068e-08 Final line search alpha, max atom move = 1 4.59068e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38383 | 0.38383 | 0.38383 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087364 | 0.0087364 | 0.0087364 | 0.0 | 2.05 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.13 Other | | 0.03374 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 15004 ave 15004 max 15004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15004 Ave neighs/atom = 129.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30508 -383.49498 -383.49498 410.40158 287.19586 252.3963 691.61259 -383.49498 0 30600 -383.49906 -383.49906 -20.356783 -44.590858 4.9443688 -21.423859 -383.49906 0 30700 -383.49914 -383.49914 1.5453035 3.495981 3.0600291 -1.9200996 -383.49914 0 30800 -383.49914 -383.49914 0.0031319408 0.0078061457 0.014291073 -0.012701397 -383.49914 0 30900 -383.49914 -383.49914 1.8697656e-05 2.2874874e-05 1.7738949e-05 1.5479146e-05 -383.49914 0 31000 -383.49914 -383.49914 -3.1627058e-08 -1.7510361e-08 -3.2093809e-08 -4.5277004e-08 -383.49914 0 31043 -383.49914 -383.49914 1.6188824e-09 1.6255874e-09 3.1259475e-09 1.0511223e-10 -383.49914 0 Loop time of 0.475564 on 1 procs for 535 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.494983901 -383.499137442 -383.499137442 Force two-norm initial, final = 0.995859 4.75593e-12 Force max component initial, final = 0.86121 3.89677e-12 Final line search alpha, max atom move = 1 3.89677e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42086 | 0.42086 | 0.42086 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017248 | 0.017248 | 0.017248 | 0.0 | 3.63 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.12 Other | | 0.03681 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 15004 ave 15004 max 15004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15004 Ave neighs/atom = 129.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31043 -383.41236 -383.41236 401.97731 284.1726 235.82637 685.93296 -383.41236 0 31100 -383.41613 -383.41613 -22.74647 -125.40919 -7.2982772 64.468062 -383.41613 0 31200 -383.41666 -383.41666 -25.424997 -0.42025355 -48.546314 -27.308422 -383.41666 0 31300 -383.41667 -383.41667 0.00051094843 -0.027008646 0.01894953 0.0095919609 -383.41667 0 31400 -383.41667 -383.41667 8.7944906e-06 7.9522783e-06 3.6159726e-06 1.4815221e-05 -383.41667 0 31500 -383.41667 -383.41667 -2.2330744e-09 5.5090297e-09 5.7748149e-09 -1.7983068e-08 -383.41667 0 31600 -383.41667 -383.41667 -1.7799211e-09 -4.6717853e-09 3.1646387e-11 -6.996243e-10 -383.41667 0 31601 -383.41667 -383.41667 2.1405323e-09 1.9870594e-09 1.7469195e-09 2.6876181e-09 -383.41667 0 Loop time of 0.491892 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.412363812 -383.416670495 -383.416670495 Force two-norm initial, final = 0.982103 6.68937e-12 Force max component initial, final = 0.854911 3.34909e-12 Final line search alpha, max atom move = 1 3.34909e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44449 | 0.44449 | 0.44449 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010037 | 0.010037 | 0.010037 | 0.0 | 2.04 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.13 Other | | 0.03658 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14984 ave 14984 max 14984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14984 Ave neighs/atom = 129.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31601 -383.32543 -383.32543 428.5117 364.64652 220.81711 700.07147 -383.32543 0 31700 -383.33074 -383.33074 30.193827 26.305331 30.123762 34.152387 -383.33074 0 31800 -383.33092 -383.33092 -0.051254961 3.3858705 -2.4607841 -1.0788512 -383.33092 0 31900 -383.33092 -383.33092 -0.39976864 -0.20120505 -0.75527519 -0.24282567 -383.33092 0 32000 -383.33092 -383.33092 0.13461836 0.06595048 0.16055624 0.17734837 -383.33092 0 32100 -383.33092 -383.33092 1.2341154e-05 6.8011611e-05 -2.8309692e-05 -2.6784577e-06 -383.33092 0 32200 -383.33092 -383.33092 6.6177971e-09 -8.5783257e-08 1.5876405e-08 8.9760244e-08 -383.33092 0 32216 -383.33092 -383.33092 -6.5583801e-07 -6.8880759e-07 -6.6586429e-07 -6.1284215e-07 -383.33092 0 Loop time of 0.564503 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.325427813 -383.330917794 -383.330917794 Force two-norm initial, final = 1.03338 1.42593e-09 Force max component initial, final = 0.873415 8.60442e-10 Final line search alpha, max atom move = 1 8.60442e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50973 | 0.50973 | 0.50973 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011369 | 0.011369 | 0.011369 | 0.0 | 2.01 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.12 Other | | 0.04259 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14968 ave 14968 max 14968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14968 Ave neighs/atom = 129.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32216 -383.23732 -383.23732 434.84426 406.92461 198.51866 699.0895 -383.23732 0 32300 -383.24314 -383.24314 -25.399895 -1.9633977 -26.584374 -47.651914 -383.24314 0 32400 -383.24345 -383.24345 -3.5007037 -3.3287884 -6.7714483 -0.40187448 -383.24345 0 32500 -383.24345 -383.24345 -0.037878892 -0.056893063 -0.015616328 -0.041127284 -383.24345 0 32600 -383.24345 -383.24345 -0.0025789359 -0.0078993379 -0.0049187899 0.0050813202 -383.24345 0 32624 -383.24345 -383.24345 -0.00011738752 -0.0044116461 0.001460399 0.0025990845 -383.24345 0 Loop time of 0.36122 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.23731852 -383.243448017 -383.243448017 Force two-norm initial, final = 1.05147 6.95614e-06 Force max component initial, final = 0.873279 5.51796e-06 Final line search alpha, max atom move = 1 5.51796e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32587 | 0.32587 | 0.32587 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072849 | 0.0072849 | 0.0072849 | 0.0 | 2.02 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.12 Other | | 0.02755 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14964 ave 14964 max 14964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14964 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32624 -383.14802 -383.14802 434.81174 454.30317 181.14388 668.98818 -383.14802 0 32700 -383.1527 -383.1527 -9.2635131 1.58416 -50.634984 21.260285 -383.1527 0 32800 -383.15293 -383.15293 -12.386832 -19.503565 17.466301 -35.123233 -383.15293 0 32900 -383.15295 -383.15295 -0.038405118 -0.01037757 -0.1102847 0.0054469159 -383.15295 0 33000 -383.15295 -383.15295 0.00054746752 0.0011084115 -0.0010225775 0.0015565686 -383.15295 0 33100 -383.15295 -383.15295 3.0242328e-09 -1.0555631e-09 1.3998142e-08 -3.8698807e-09 -383.15295 0 33200 -383.15295 -383.15295 -2.7960924e-09 -4.0194214e-09 -2.2111783e-09 -2.1576775e-09 -383.15295 0 33236 -383.15295 -383.15295 -1.4989536e-10 -2.0102649e-09 4.6675492e-09 -3.1069705e-09 -383.15295 0 Loop time of 0.555908 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.148023554 -383.152950944 -383.152950944 Force two-norm initial, final = 1.04779 8.06445e-12 Force max component initial, final = 0.836742 5.8449e-12 Final line search alpha, max atom move = 1 5.8449e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50076 | 0.50076 | 0.50076 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01297 | 0.01297 | 0.01297 | 0.0 | 2.33 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.11 Other | | 0.04143 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14948 ave 14948 max 14948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14948 Ave neighs/atom = 128.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33236 -383.0537 -383.0537 433.23958 501.05065 172.29446 626.37362 -383.0537 0 33300 -383.05782 -383.05782 -8.4377501 -11.432517 -2.3178019 -11.562931 -383.05782 0 33400 -383.05814 -383.05814 -14.738015 23.150828 -70.464213 3.0993408 -383.05814 0 33500 -383.05816 -383.05816 -0.17992264 -0.15645953 -0.092738826 -0.29056958 -383.05816 0 33600 -383.05816 -383.05816 0.0016165291 -0.0062331977 -0.00048105544 0.01156384 -383.05816 0 33700 -383.05816 -383.05816 1.0422479e-07 -1.3186193e-07 3.3318899e-08 4.1121741e-07 -383.05816 0 33730 -383.05816 -383.05816 2.453576e-08 -3.8332119e-08 3.6987105e-08 7.4952294e-08 -383.05816 0 Loop time of 0.429918 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.053698677 -383.058164484 -383.058164484 Force two-norm initial, final = 1.0392 1.21502e-10 Force max component initial, final = 0.784279 9.38512e-11 Final line search alpha, max atom move = 1 9.38512e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3892 | 0.3892 | 0.3892 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008523 | 0.008523 | 0.008523 | 0.0 | 1.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.11 Other | | 0.03161 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33730 -382.9542 -382.9542 428.00091 531.77836 158.43385 593.79052 -382.9542 0 33800 -382.95857 -382.95857 -102.28652 -120.36871 -94.963192 -91.52765 -382.95857 0 33900 -382.95879 -382.95879 -3.2743166 -2.2766964 1.2997101 -8.8459634 -382.95879 0 34000 -382.95879 -382.95879 -0.0075441414 -0.01025044 -0.15595556 0.14357357 -382.95879 0 34074 -382.95879 -382.95879 -3.9791021e-05 -0.0016028197 0.0014161329 6.731367e-05 -382.95879 0 Loop time of 0.308593 on 1 procs for 344 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.95420362 -382.958788695 -382.958788695 Force two-norm initial, final = 1.03166 2.80782e-06 Force max component initial, final = 0.74421 2.0106e-06 Final line search alpha, max atom move = 1 2.0106e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2794 | 0.2794 | 0.2794 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060141 | 0.0060141 | 0.0060141 | 0.0 | 1.95 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.12 Other | | 0.02274 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34074 -382.84999 -382.84999 408.54074 503.96985 131.01449 590.63787 -382.84999 0 34100 -382.85355 -382.85355 -348.5453 -379.45992 -499.60283 -166.57314 -382.85355 0 34200 -382.85503 -382.85503 5.5342945 1.9163661 0.39798492 14.288532 -382.85503 0 34300 -382.85505 -382.85505 0.40472676 0.31715681 0.55173727 0.34528619 -382.85505 0 34400 -382.85505 -382.85505 0.16386435 0.50363849 -0.1270578 0.11501237 -382.85505 0 34500 -382.85505 -382.85505 0.0014318356 0.014569401 -0.014697582 0.0044236879 -382.85505 0 34600 -382.85505 -382.85505 -1.1942123e-05 -1.4722768e-05 -1.1726145e-05 -9.3774558e-06 -382.85505 0 34700 -382.85505 -382.85505 4.2383564e-08 3.036654e-08 4.5362588e-08 5.1421566e-08 -382.85505 0 34723 -382.85505 -382.85505 2.5688983e-09 5.6309167e-09 1.5172308e-09 5.5854761e-10 -382.85505 0 Loop time of 0.549166 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.849989071 -382.855051513 -382.855051513 Force two-norm initial, final = 1.00269 8.34821e-12 Force max component initial, final = 0.740984 7.07132e-12 Final line search alpha, max atom move = 1 7.07132e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49699 | 0.49699 | 0.49699 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010903 | 0.010903 | 0.010903 | 0.0 | 1.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.12 Other | | 0.04051 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34723 -382.74138 -382.74138 381.70353 460.52135 101.54142 583.04782 -382.74138 0 34800 -382.74652 -382.74652 -166.67539 -120.37467 -219.41914 -160.23238 -382.74652 0 34900 -382.74685 -382.74685 2.9939241 1.0446104 3.629934 4.3072279 -382.74685 0 35000 -382.74685 -382.74685 0.25585301 0.13906405 0.48988997 0.138605 -382.74685 0 35100 -382.74685 -382.74685 0.00018118505 0.0042941313 -0.0089412556 0.0051906794 -382.74685 0 35200 -382.74685 -382.74685 -1.6821465e-07 -1.4837375e-07 -7.9258175e-08 -2.7701204e-07 -382.74685 0 35270 -382.74685 -382.74685 -5.1214268e-09 -6.4098495e-09 -5.9249192e-09 -3.0295118e-09 -382.74685 0 Loop time of 0.471098 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.74138005 -382.746846205 -382.746846205 Force two-norm initial, final = 0.95875 1.35154e-11 Force max component initial, final = 0.732207 8.05857e-12 Final line search alpha, max atom move = 1 8.05857e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42544 | 0.42544 | 0.42544 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094082 | 0.0094082 | 0.0094082 | 0.0 | 2.00 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.12 Other | | 0.03558 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14904 ave 14904 max 14904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14904 Ave neighs/atom = 128.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35270 -382.62827 -382.62827 363.06183 434.76361 80.318461 574.10342 -382.62827 0 35300 -382.63243 -382.63243 -11.391853 -51.904154 -23.156863 40.885458 -382.63243 0 35400 -382.63422 -382.63422 -1.8410978 -0.06107261 -2.4964778 -2.9657431 -382.63422 0 35500 -382.63422 -382.63422 0.38465244 0.43137226 0.29601347 0.4265716 -382.63422 0 35600 -382.63422 -382.63422 0.21506124 0.17197491 0.33769778 0.13551103 -382.63422 0 35700 -382.63422 -382.63422 -0.015705811 -0.0185489 -0.012831723 -0.015736811 -382.63422 0 35800 -382.63422 -382.63422 1.4246566e-05 7.8254684e-06 1.1207068e-05 2.3707161e-05 -382.63422 0 35900 -382.63422 -382.63422 1.2825944e-08 1.435067e-08 1.9071826e-08 5.0553371e-09 -382.63422 0 35901 -382.63422 -382.63422 -3.3308581e-09 -4.4009026e-09 2.9708023e-09 -8.5624738e-09 -382.63422 0 Loop time of 0.555389 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.628274213 -382.634224901 -382.634224901 Force two-norm initial, final = 0.930297 1.50719e-11 Force max component initial, final = 0.721726 1.07632e-11 Final line search alpha, max atom move = 1 1.07632e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50153 | 0.50153 | 0.50153 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011139 | 0.011139 | 0.011139 | 0.0 | 2.01 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.12 Other | | 0.04191 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14900 Ave neighs/atom = 128.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35901 -382.51143 -382.51143 352.83761 419.77642 62.378586 576.35782 -382.51143 0 36000 -382.51772 -382.51772 10.93311 31.699273 9.6612322 -8.5611748 -382.51772 0 36100 -382.51789 -382.51789 5.0918163 5.490671 6.594662 3.1901159 -382.51789 0 36200 -382.5179 -382.5179 1.0122707 1.2537463 1.1588045 0.62426142 -382.5179 0 36300 -382.5179 -382.5179 0.86679027 1.8218741 0.16356679 0.61492988 -382.5179 0 36400 -382.5179 -382.5179 0.32046334 0.48661838 -0.20179019 0.67656183 -382.5179 0 36500 -382.5179 -382.5179 0.015309193 0.01576164 0.038402214 -0.0082362761 -382.5179 0 36600 -382.5179 -382.5179 0.015749079 0.06767823 -0.031870733 0.011439741 -382.5179 0 36641 -382.5179 -382.5179 -0.0001390331 0.00030811798 -0.0021766534 0.0014514361 -382.5179 0 Loop time of 0.688794 on 1 procs for 740 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.511427 -382.517898805 -382.517898805 Force two-norm initial, final = 0.922448 6.86706e-06 Force max component initial, final = 0.725358 2.74241e-06 Final line search alpha, max atom move = 1 2.74241e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62072 | 0.62072 | 0.62072 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01385 | 0.01385 | 0.01385 | 0.0 | 2.01 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.12 Other | | 0.05327 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14900 Ave neighs/atom = 128.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36641 -382.39181 -382.39181 342.17583 418.43636 43.598254 564.49289 -382.39181 0 36700 -382.39755 -382.39755 102.8543 161.87518 99.674178 47.01354 -382.39755 0 36800 -382.39806 -382.39806 -20.980503 -18.384574 -39.97826 -4.5786738 -382.39806 0 36900 -382.3981 -382.3981 -1.0425969 -1.5277703 -1.2088171 -0.39120335 -382.3981 0 37000 -382.3981 -382.3981 0.44553015 0.93474021 -0.28726765 0.68911788 -382.3981 0 37100 -382.3981 -382.3981 -0.00027566537 0.0012956892 0.0012152134 -0.0033378987 -382.3981 0 37129 -382.3981 -382.3981 0.0011589125 0.00044642456 0.002032957 0.00099735586 -382.3981 0 Loop time of 0.428846 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.391807508 -382.398101681 -382.398101681 Force two-norm initial, final = 0.910909 2.91555e-06 Force max component initial, final = 0.711246 2.56412e-06 Final line search alpha, max atom move = 1 2.56412e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38739 | 0.38739 | 0.38739 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085757 | 0.0085757 | 0.0085757 | 0.0 | 2.00 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.12 Other | | 0.03229 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14884 ave 14884 max 14884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14884 Ave neighs/atom = 128.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37129 -382.26851 -382.26851 344.56609 457.09507 32.350271 544.25292 -382.26851 0 37200 -382.27403 -382.27403 9.8025603 1.9019903 -2.6415682 30.147259 -382.27403 0 37300 -382.27433 -382.27433 -8.329572 0.87050764 -8.3832117 -17.476012 -382.27433 0 37400 -382.27434 -382.27434 0.91117758 1.798718 0.89276943 0.04204529 -382.27434 0 37500 -382.27434 -382.27434 -0.050043047 -0.13313133 0.021103326 -0.038101138 -382.27434 0 37600 -382.27434 -382.27434 -0.00028988683 -0.0024979803 0.0012465365 0.0003817833 -382.27434 0 37700 -382.27434 -382.27434 -4.881697e-06 4.2443119e-05 -4.1678731e-05 -1.540948e-05 -382.27434 0 37800 -382.27434 -382.27434 9.0985348e-08 -2.1745963e-07 2.9488636e-07 1.9552931e-07 -382.27434 0 37866 -382.27434 -382.27434 -2.8916056e-09 -9.0407214e-09 2.0551291e-10 1.6039174e-10 -382.27434 0 Loop time of 0.6591 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.268505355 -382.274340564 -382.274340564 Force two-norm initial, final = 0.923316 1.27853e-11 Force max component initial, final = 0.686483 1.14145e-11 Final line search alpha, max atom move = 1 1.14145e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59333 | 0.59333 | 0.59333 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013594 | 0.013594 | 0.013594 | 0.0 | 2.06 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.12 Other | | 0.05123 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 128.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37866 -382.1411 -382.1411 350.45132 498.31231 21.873757 531.16789 -382.1411 0 37900 -382.14591 -382.14591 59.908098 25.678466 -33.067069 187.1129 -382.14591 0 38000 -382.14678 -382.14678 1.9124054 -0.013549447 7.5420369 -1.7912712 -382.14678 0 38100 -382.14681 -382.14681 0.44004721 -1.5610548 2.7272146 0.15398182 -382.14681 0 38200 -382.14681 -382.14681 0.083406041 0.031975997 0.15500562 0.063236512 -382.14681 0 38300 -382.14681 -382.14681 -9.8102059e-05 -2.9232149e-05 7.8898392e-05 -0.00034397242 -382.14681 0 38317 -382.14681 -382.14681 -0.00011680148 -0.00013067878 -0.00011245433 -0.00010727133 -382.14681 0 Loop time of 0.403486 on 1 procs for 451 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.141103458 -382.146807671 -382.146807671 Force two-norm initial, final = 0.94803 2.68496e-07 Force max component initial, final = 0.670633 1.65129e-07 Final line search alpha, max atom move = 1 1.65129e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36517 | 0.36517 | 0.36517 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079885 | 0.0079885 | 0.0079885 | 0.0 | 1.98 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.12 Other | | 0.02975 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38317 -382.01027 -382.01027 356.31774 529.49378 13.098353 526.36109 -382.01027 0 38400 -382.01598 -382.01598 27.424317 -29.392601 20.337409 91.328143 -382.01598 0 38500 -382.01605 -382.01605 0.20425746 0.42524944 0.0056995254 0.18182342 -382.01605 0 38600 -382.01605 -382.01605 0.021808315 0.020199685 -0.016490735 0.061715995 -382.01605 0 38700 -382.01605 -382.01605 -1.9137032e-05 -2.7617728e-05 -1.5905518e-05 -1.3887851e-05 -382.01605 0 38726 -382.01605 -382.01605 -8.2019494e-08 1.0140424e-06 1.7298178e-07 -1.4330826e-06 -382.01605 0 Loop time of 0.37899 on 1 procs for 409 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.010272446 -382.016046481 -382.016046481 Force two-norm initial, final = 0.973961 2.53153e-09 Force max component initial, final = 0.669137 1.8113e-09 Final line search alpha, max atom move = 1 1.8113e-09 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34346 | 0.34346 | 0.34346 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074365 | 0.0074365 | 0.0074365 | 0.0 | 1.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.11 Other | | 0.02759 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38726 -381.87728 -381.87728 371.17955 566.62312 9.5427729 537.37277 -381.87728 0 38800 -381.88306 -381.88306 5.5085456 -3.5873035 21.237084 -1.1241436 -381.88306 0 38900 -381.88331 -381.88331 -2.7811041 -3.6474119 2.1112143 -6.8071148 -381.88331 0 39000 -381.88331 -381.88331 -0.043749654 -0.026096388 -0.066047424 -0.039105151 -381.88331 0 39100 -381.88331 -381.88331 -0.011835167 -0.013412046 -0.0033846341 -0.018708822 -381.88331 0 39200 -381.88331 -381.88331 -5.726206e-07 -6.0009477e-07 -4.523157e-07 -6.6545132e-07 -381.88331 0 39300 -381.88331 -381.88331 -1.2615844e-09 1.0139738e-08 4.3303079e-09 -1.8254799e-08 -381.88331 0 39347 -381.88331 -381.88331 1.0766325e-09 1.4711965e-09 -5.7614886e-10 2.3348498e-09 -381.88331 0 Loop time of 0.587939 on 1 procs for 621 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.877280247 -381.883308625 -381.883308625 Force two-norm initial, final = 1.02028 4.00609e-12 Force max component initial, final = 0.716705 2.95383e-12 Final line search alpha, max atom move = 1 2.95383e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5309 | 0.5309 | 0.5309 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01116 | 0.01116 | 0.01116 | 0.0 | 1.90 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.12 Other | | 0.04507 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 128.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39347 -381.74375 -381.74375 374.45389 570.32463 4.4313992 548.60562 -381.74375 0 39400 -381.74961 -381.74961 20.27138 94.584659 -44.879445 11.108926 -381.74961 0 39500 -381.74998 -381.74998 -4.9983074 -1.3840383 -13.08782 -0.52306332 -381.74998 0 39600 -381.74998 -381.74998 -1.1373511 -2.2451113 -0.16408804 -1.002854 -381.74998 0 39700 -381.74998 -381.74998 0.29500243 -0.73234717 -0.21398475 1.8313392 -381.74998 0 39795 -381.74998 -381.74998 -8.5283158e-05 0.00013415033 -0.00037998616 -1.0013651e-05 -381.74998 0 Loop time of 0.492671 on 1 procs for 448 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.74374644 -381.749982711 -381.749982711 Force two-norm initial, final = 1.03679 2.25765e-06 Force max component initial, final = 0.722043 6.024e-07 Final line search alpha, max atom move = 1 6.024e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44445 | 0.44445 | 0.44445 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080628 | 0.0080628 | 0.0080628 | 0.0 | 1.64 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.10 Other | | 0.03958 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39795 -381.61054 -381.61054 368.05703 535.1212 1.6787415 567.37114 -381.61054 0 39800 -381.61414 -381.61414 -517.67064 -454.12984 -826.82995 -272.05215 -381.61414 0 39900 -381.61691 -381.61691 -7.5252856 -7.2926822 -2.7160257 -12.567149 -381.61691 0 40000 -381.61699 -381.61699 -1.7486105 -1.1469787 -0.27862397 -3.8202288 -381.61699 0 40100 -381.61699 -381.61699 -0.52105551 -0.78126995 -0.54089706 -0.24099951 -381.61699 0 40200 -381.61699 -381.61699 0.0028112273 -0.0037631477 0.0075923032 0.0046045263 -381.61699 0 40300 -381.61699 -381.61699 1.7135969e-06 2.3092069e-06 1.1708273e-06 1.6607566e-06 -381.61699 0 40400 -381.61699 -381.61699 1.3435929e-07 1.1082675e-07 5.4603504e-08 2.376476e-07 -381.61699 0 40483 -381.61699 -381.61699 -1.4906839e-09 -8.7686109e-10 -1.4809203e-09 -2.1142703e-09 -381.61699 0 Loop time of 0.753583 on 1 procs for 688 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.610538186 -381.616990976 -381.616990976 Force two-norm initial, final = 1.02629 3.9317e-12 Force max component initial, final = 0.718962 2.67956e-12 Final line search alpha, max atom move = 1 2.67956e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66423 | 0.66423 | 0.66423 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012272 | 0.012272 | 0.012272 | 0.0 | 1.63 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.10 Other | | 0.07616 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 128.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40483 -381.47844 -381.47844 353.26592 481.06247 -0.5474155 579.2827 -381.47844 0 40500 -381.48367 -381.48367 3.4070649 -129.6265 117.79535 22.052351 -381.48367 0 40600 -381.48514 -381.48514 0.044709348 -1.1611655 0.22750263 1.0677909 -381.48514 0 40700 -381.48515 -381.48515 -0.023278165 -0.037811609 -0.008787644 -0.023235242 -381.48515 0 40800 -381.48515 -381.48515 -0.039661412 -0.02215847 -0.025213122 -0.071612644 -381.48515 0 40900 -381.48515 -381.48515 -7.2447276e-06 -7.0798162e-06 -1.1313242e-05 -3.3411251e-06 -381.48515 0 41000 -381.48515 -381.48515 8.4597163e-10 -5.4132856e-10 -2.5514481e-09 5.6306915e-09 -381.48515 0 41013 -381.48515 -381.48515 -7.8843798e-09 -1.0169981e-08 -9.7454554e-09 -3.7377032e-09 -381.48515 0 Loop time of 0.491828 on 1 procs for 530 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.478441456 -381.485146155 -381.485146155 Force two-norm initial, final = 0.996961 2.1274e-11 Force max component initial, final = 0.734733 1.29107e-11 Final line search alpha, max atom move = 1 1.29107e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44177 | 0.44177 | 0.44177 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094771 | 0.0094771 | 0.0094771 | 0.0 | 1.93 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.12 Other | | 0.03988 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14888 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 128.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41013 -381.34834 -381.34834 341.02489 433.0632 -0.73392305 590.74538 -381.34834 0 41100 -381.3553 -381.3553 -6.1338488 -2.2379632 0.90579654 -17.06938 -381.3553 0 41200 -381.35537 -381.35537 1.3639307 0.62613003 3.7377683 -0.27210625 -381.35537 0 41300 -381.35537 -381.35537 -0.027061461 -0.027085491 -0.02260821 -0.031490683 -381.35537 0 41400 -381.35537 -381.35537 8.3849979e-08 7.5013122e-07 -5.7254769e-07 7.3966415e-08 -381.35537 0 41453 -381.35537 -381.35537 -4.3803553e-09 -2.9884811e-10 -7.6397881e-09 -5.2024297e-09 -381.35537 0 Loop time of 0.399063 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.348341303 -381.355367665 -381.355367665 Force two-norm initial, final = 0.975724 1.73184e-11 Force max component initial, final = 0.749964 9.70698e-12 Final line search alpha, max atom move = 1 9.70698e-12 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36002 | 0.36002 | 0.36002 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080245 | 0.0080245 | 0.0080245 | 0.0 | 2.01 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.13 Other | | 0.03044 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14852 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 128.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41453 -381.22117 -381.22117 314.67701 370.14734 -2.2701431 576.15382 -381.22117 0 41500 -381.22747 -381.22747 -9.7690494 -14.745738 -0.60211754 -13.959292 -381.22747 0 41600 -381.22819 -381.22819 -1.2834715 2.3579314 -6.0855383 -0.12280763 -381.22819 0 41700 -381.2282 -381.2282 0.64574952 0.64076324 0.39652802 0.89995729 -381.2282 0 41800 -381.2282 -381.2282 0.22547247 0.25873038 0.24413524 0.17355178 -381.2282 0 41900 -381.2282 -381.2282 0.00042875759 0.0013458526 0.00083034235 -0.00088992214 -381.2282 0 41989 -381.2282 -381.2282 -3.6715052e-05 -6.0023317e-05 4.3543057e-05 -9.3664894e-05 -381.2282 0 Loop time of 0.496902 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.221167918 -381.228201914 -381.228201914 Force two-norm initial, final = 0.920871 1.53219e-07 Force max component initial, final = 0.732129 1.19026e-07 Final line search alpha, max atom move = 1 1.19026e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44924 | 0.44924 | 0.44924 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00998 | 0.00998 | 0.00998 | 0.0 | 2.01 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.03699 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41989 -381.09695 -381.09695 299.3785 356.01895 -8.2146206 550.33117 -381.09695 0 42000 -381.10196 -381.10196 -58.852659 -61.582705 -45.00716 -69.968111 -381.10196 0 42100 -381.10394 -381.10394 0.087541397 -2.2238179 -0.72339869 3.2098408 -381.10394 0 42200 -381.10401 -381.10401 -0.97425669 -1.9006232 -1.885993 0.86384608 -381.10401 0 42300 -381.10401 -381.10401 -2.7315357 -3.051805 -2.6940458 -2.4487561 -381.10401 0 42400 -381.10401 -381.10401 0.79221394 1.4574873 0.54926039 0.36989415 -381.10401 0 42500 -381.10401 -381.10401 -0.00057003101 -0.00090865401 -0.0030721851 0.0022707461 -381.10401 0 42600 -381.10401 -381.10401 -1.2206143e-07 2.4247137e-07 3.8101833e-07 -9.8967398e-07 -381.10401 0 42700 -381.10401 -381.10401 -3.9711347e-09 -3.1844527e-09 2.1343183e-09 -1.086327e-08 -381.10401 0 42800 -381.10401 -381.10401 -9.8879072e-10 -1.7039183e-09 -1.0328182e-10 -1.159172e-09 -381.10401 0 42808 -381.10401 -381.10401 -1.1138146e-09 2.5072371e-11 -4.0977574e-09 7.3124115e-10 -381.10401 0 Loop time of 0.703803 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.096953415 -381.104014979 -381.104014979 Force two-norm initial, final = 0.888744 5.77572e-12 Force max component initial, final = 0.699962 5.21605e-12 Final line search alpha, max atom move = 1 5.21605e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6363 | 0.6363 | 0.6363 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013933 | 0.013933 | 0.013933 | 0.0 | 1.98 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.12 Other | | 0.05255 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 128.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42808 -380.97683 -380.97683 296.13057 373.00134 -12.24993 527.6403 -380.97683 0 42900 -380.98368 -380.98368 10.416429 11.040683 19.15623 1.0523719 -380.98368 0 43000 -380.9839 -380.9839 0.14184555 -0.54220853 0.62649618 0.34124901 -380.9839 0 43100 -380.98391 -380.98391 0.088248157 0.25608163 -0.14638361 0.15504646 -380.98391 0 43200 -380.98391 -380.98391 -0.044044084 -0.031115925 -0.044406264 -0.056610063 -380.98391 0 43300 -380.98391 -380.98391 -0.00029137177 -0.00022410389 -0.00027634205 -0.00037366938 -380.98391 0 43400 -380.98391 -380.98391 -3.5584623e-08 -6.4529344e-08 -7.3623916e-08 3.1399391e-08 -380.98391 0 43472 -380.98391 -380.98391 4.0376899e-09 4.4046239e-09 8.2239769e-09 -5.1553111e-10 -380.98391 0 Loop time of 0.589055 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.976834612 -380.983905211 -380.983905211 Force two-norm initial, final = 0.880999 1.22948e-11 Force max component initial, final = 0.671724 1.04782e-11 Final line search alpha, max atom move = 1 1.04782e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53137 | 0.53137 | 0.53137 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012053 | 0.012053 | 0.012053 | 0.0 | 2.05 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.12 Other | | 0.04475 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43472 -380.86166 -380.86166 280.70485 377.57032 -23.49383 488.03806 -380.86166 0 43500 -380.86739 -380.86739 -140.01163 -166.61187 -119.47345 -133.94959 -380.86739 0 43600 -380.86857 -380.86857 -4.7058008 -3.7999159 -4.2427696 -6.0747169 -380.86857 0 43700 -380.86858 -380.86858 -0.79292709 -0.18967849 -1.3113644 -0.87773837 -380.86858 0 43800 -380.86858 -380.86858 0.059407613 0.2174898 0.13707863 -0.17634559 -380.86858 0 43900 -380.86858 -380.86858 0.0070204403 0.01039597 0.0063957796 0.0042695714 -380.86858 0 44000 -380.86858 -380.86858 7.2112915e-05 0.00011586265 2.1516451e-05 7.8959649e-05 -380.86858 0 44077 -380.86858 -380.86858 -1.2525669e-06 -3.0007661e-06 -1.5114761e-06 7.545415e-07 -380.86858 0 Loop time of 0.541624 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.861661675 -380.868582201 -380.868582201 Force two-norm initial, final = 0.849183 4.452e-09 Force max component initial, final = 0.621886 3.82698e-09 Final line search alpha, max atom move = 1 3.82698e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48945 | 0.48945 | 0.48945 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 2.07 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.12 Other | | 0.04019 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44077 -380.75202 -380.75202 280.13412 403.96418 -31.543049 467.98122 -380.75202 0 44100 -380.75757 -380.75757 2.6443621 -5.9191437 -9.1198503 22.97208 -380.75757 0 44200 -380.75882 -380.75882 -52.76656 -72.114705 0.30195006 -86.486925 -380.75882 0 44300 -380.7589 -380.7589 1.3116865 -2.689784 5.8154269 0.80941654 -380.7589 0 44400 -380.7589 -380.7589 -0.28264352 -0.69510971 -0.18338869 0.030567855 -380.7589 0 44500 -380.7589 -380.7589 0.00019402693 -0.0016233605 0.0024752204 -0.00026977915 -380.7589 0 44562 -380.7589 -380.7589 -5.0393813e-06 -1.2606201e-06 -4.0128826e-06 -9.8446412e-06 -380.7589 0 Loop time of 0.425691 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.752023115 -380.7589015 -380.7589015 Force two-norm initial, final = 0.853279 1.39853e-08 Force max component initial, final = 0.59687 1.25586e-08 Final line search alpha, max atom move = 1 1.25586e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38439 | 0.38439 | 0.38439 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085914 | 0.0085914 | 0.0085914 | 0.0 | 2.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.03208 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44562 -380.64934 -380.64934 296.9337 454.17779 -36.293712 472.91703 -380.64934 0 44600 -380.65546 -380.65546 10.965289 12.56562 5.159129 15.171117 -380.65546 0 44700 -380.65614 -380.65614 0.97280788 1.246664 1.4930774 0.17868223 -380.65614 0 44800 -380.65614 -380.65614 0.13930698 0.45099652 -0.59853226 0.56545668 -380.65614 0 44900 -380.65614 -380.65614 -0.0010106975 -0.004459623 0.013020949 -0.011593419 -380.65614 0 45000 -380.65614 -380.65614 -2.3230442e-06 -2.2249307e-05 -7.0291906e-05 8.557208e-05 -380.65614 0 45044 -380.65614 -380.65614 -2.4427558e-08 6.6740627e-08 -6.5649015e-08 -7.4374287e-08 -380.65614 0 Loop time of 0.416884 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.649339278 -380.656144528 -380.656144528 Force two-norm initial, final = 0.89962 1.54784e-09 Force max component initial, final = 0.603719 4.91481e-10 Final line search alpha, max atom move = 1 4.91481e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37346 | 0.37346 | 0.37346 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012175 | 0.012175 | 0.012175 | 0.0 | 2.92 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.13 Other | | 0.03063 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2207 ave 2207 max 2207 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45044 -380.55439 -380.55439 275.96731 407.36183 -45.411746 465.95185 -380.55439 0 45100 -380.5603 -380.5603 -19.798268 -45.928966 28.578346 -42.044183 -380.5603 0 45200 -380.56072 -380.56072 1.1265764 5.0700284 -0.20098318 -1.4893159 -380.56072 0 45300 -380.56072 -380.56072 -0.41270787 -0.79295763 -0.061466265 -0.38369972 -380.56072 0 45400 -380.56072 -380.56072 -0.0018777073 0.014802838 -0.046482865 0.026046905 -380.56072 0 45425 -380.56072 -380.56072 2.6460922e-05 -0.00079123731 0.0016531497 -0.00078252964 -380.56072 0 Loop time of 0.346407 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.554388067 -380.560723864 -380.560723864 Force two-norm initial, final = 0.855111 2.98689e-06 Force max component initial, final = 0.595391 2.11429e-06 Final line search alpha, max atom move = 1 2.11429e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31205 | 0.31205 | 0.31205 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066447 | 0.0066447 | 0.0066447 | 0.0 | 1.92 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.12 Other | | 0.02723 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45425 -380.46621 -380.46621 254.65188 357.71884 -53.422347 459.65915 -380.46621 0 45500 -380.47186 -380.47186 -26.970957 -50.382986 14.018776 -44.548661 -380.47186 0 45600 -380.47205 -380.47205 0.18775262 0.083920096 0.035156143 0.44418161 -380.47205 0 45700 -380.47205 -380.47205 0.0091086193 0.0059511717 0.013453686 0.0079210003 -380.47205 0 45800 -380.47205 -380.47205 -7.9577041e-07 -3.7948515e-07 -8.6220824e-07 -1.1456178e-06 -380.47205 0 45900 -380.47205 -380.47205 -6.3958489e-09 -3.8162468e-10 -3.9464111e-09 -1.4859511e-08 -380.47205 0 45935 -380.47205 -380.47205 -1.2315202e-09 1.2604456e-09 1.3765809e-09 -6.331587e-09 -380.47205 0 Loop time of 0.602374 on 1 procs for 510 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.466209705 -380.472045901 -380.472045901 Force two-norm initial, final = 0.810672 8.77169e-12 Force max component initial, final = 0.587882 8.09894e-12 Final line search alpha, max atom move = 1 8.09894e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 3.58 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.0348 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45935 -380.38419 -380.38419 243.19932 322.28198 -56.824675 464.14066 -380.38419 0 46000 -380.3895 -380.3895 -2.7681413 -9.4724234 -24.32407 25.49207 -380.3895 0 46100 -380.38968 -380.38968 -13.14396 -3.8440139 -7.7565001 -27.831367 -380.38968 0 46200 -380.38971 -380.38971 0.12821792 0.3100381 0.016129433 0.05848623 -380.38971 0 46294 -380.38971 -380.38971 -0.011928782 0.016491286 -0.026041687 -0.026235945 -380.38971 0 Loop time of 0.338441 on 1 procs for 359 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384187017 -380.389709546 -380.389709546 Force two-norm initial, final = 0.788913 5.25287e-05 Force max component initial, final = 0.594123 3.35865e-05 Final line search alpha, max atom move = 1 3.35865e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30491 | 0.30491 | 0.30491 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00699 | 0.00699 | 0.00699 | 0.0 | 2.07 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.11 Other | | 0.0261 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46294 -380.30833 -380.30833 231.72185 290.60204 -59.180111 463.74362 -380.30833 0 46300 -380.31195 -380.31195 -12.138158 4.1548531 -81.551633 40.982305 -380.31195 0 46400 -380.31351 -380.31351 5.3441006 9.4504667 6.2014929 0.38034231 -380.31351 0 46500 -380.31355 -380.31355 -0.51381422 -0.39691043 -0.51989538 -0.62463687 -380.31355 0 46600 -380.31355 -380.31355 0.0020894111 -0.019335845 0.059786631 -0.034182553 -380.31355 0 46700 -380.31355 -380.31355 5.2532828e-06 8.4405385e-06 -7.4302069e-05 8.1621379e-05 -380.31355 0 46800 -380.31355 -380.31355 2.0035848e-09 4.1067725e-08 -2.0138705e-08 -1.4918266e-08 -380.31355 0 46844 -380.31355 -380.31355 2.0136544e-09 -8.4664185e-09 9.7236203e-09 4.7837613e-09 -380.31355 0 Loop time of 0.569474 on 1 procs for 550 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.308326183 -380.313553461 -380.313553461 Force two-norm initial, final = 0.766389 2.17273e-11 Force max component initial, final = 0.594115 1.24682e-11 Final line search alpha, max atom move = 1 1.24682e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51094 | 0.51094 | 0.51094 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 3.03 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.11 Other | | 0.04054 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 127.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46844 -380.23824 -380.23824 217.86301 262.73056 -58.345624 449.2041 -380.23824 0 46900 -380.24277 -380.24277 -0.84950642 -9.5789544 15.880061 -8.8496259 -380.24277 0 47000 -380.243 -380.243 -2.2675225 -2.5593253 -2.8967534 -1.3464886 -380.243 0 47100 -380.24301 -380.24301 -0.64662708 -0.35336929 -1.2138824 -0.37262956 -380.24301 0 47200 -380.24301 -380.24301 -0.0078810907 -0.12999126 -0.28547505 0.39182304 -380.24301 0 47300 -380.24301 -380.24301 -3.9582977e-05 0.00056399587 -0.00064158871 -4.1156096e-05 -380.24301 0 47400 -380.24301 -380.24301 2.0471233e-06 1.0134425e-06 2.2799344e-06 2.8479931e-06 -380.24301 0 47500 -380.24301 -380.24301 1.5008305e-09 2.1094748e-10 -5.1481396e-09 9.4396836e-09 -380.24301 0 47503 -380.24301 -380.24301 -2.7972714e-09 -6.9707415e-09 2.5480799e-09 -3.9691526e-09 -380.24301 0 Loop time of 0.630275 on 1 procs for 659 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.238235585 -380.243007424 -380.243007424 Force two-norm initial, final = 0.732947 1.18445e-11 Force max component initial, final = 0.575961 8.94341e-12 Final line search alpha, max atom move = 1 8.94341e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56634 | 0.56634 | 0.56634 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011938 | 0.011938 | 0.011938 | 0.0 | 1.89 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.05109 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47503 -380.17305 -380.17305 201.24668 237.04945 -56.554331 423.24492 -380.17305 0 47600 -380.17744 -380.17744 4.548818 31.148767 -14.087234 -3.4150791 -380.17744 0 47700 -380.17749 -380.17749 0.21055288 -0.1452709 0.47819831 0.29873123 -380.17749 0 47800 -380.17749 -380.17749 0.00015870509 -0.0010164522 -0.00043286211 0.0019254296 -380.17749 0 47877 -380.17749 -380.17749 1.1600707e-07 -9.2950294e-07 7.262861e-06 -5.9853369e-06 -380.17749 0 Loop time of 0.321728 on 1 procs for 374 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.173048843 -380.177486788 -380.177486788 Force two-norm initial, final = 0.691447 1.63928e-08 Force max component initial, final = 0.543077 9.32547e-09 Final line search alpha, max atom move = 1 9.32547e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2908 | 0.2908 | 0.2908 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063908 | 0.0063908 | 0.0063908 | 0.0 | 1.99 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.13 Other | | 0.02408 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14836 ave 14836 max 14836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14836 Ave neighs/atom = 127.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47877 -380.11223 -380.11223 178.76427 191.89319 -56.375895 400.77553 -380.11223 0 47900 -380.11598 -380.11598 -9.7028169 49.453839 -21.386267 -57.176023 -380.11598 0 48000 -380.11643 -380.11643 6.6525809 16.524457 3.438792 -0.0055063414 -380.11643 0 48100 -380.11645 -380.11645 0.4335091 1.4504923 -0.068860942 -0.08110403 -380.11645 0 48200 -380.11646 -380.11646 1.3186013 0.31168259 1.7365689 1.9075522 -380.11646 0 48300 -380.11646 -380.11646 0.034493207 0.032747466 0.0043141375 0.066418016 -380.11646 0 48400 -380.11646 -380.11646 -0.0037124889 -0.0039378997 -0.0032923984 -0.0039071687 -380.11646 0 48430 -380.11646 -380.11646 -0.00034928416 -0.00081563507 0.0005525221 -0.0007847395 -380.11646 0 Loop time of 0.56682 on 1 procs for 553 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.112232701 -380.116455394 -380.116455394 Force two-norm initial, final = 0.645062 1.98785e-06 Force max component initial, final = 0.514585 1.04786e-06 Final line search alpha, max atom move = 1 1.04786e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49737 | 0.49737 | 0.49737 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030666 | 0.030666 | 0.030666 | 0.0 | 5.41 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.11 Other | | 0.038 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48430 -380.05534 -380.05534 156.39381 151.93704 -57.53469 374.77908 -380.05534 0 48500 -380.05936 -380.05936 -0.51109027 -1.3465646 3.5819278 -3.768634 -380.05936 0 48600 -380.0594 -380.0594 -5.8634402 -5.8753379 -8.6780861 -3.0368966 -380.0594 0 48700 -380.0594 -380.0594 -0.0015798735 -0.0025528958 -0.00086615059 -0.0013205741 -380.0594 0 48708 -380.0594 -380.0594 -0.0034613738 -0.004463607 -0.0018559359 -0.0040645784 -380.0594 0 Loop time of 0.247903 on 1 procs for 278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.055340691 -380.059400912 -380.059400912 Force two-norm initial, final = 0.600387 8.12598e-06 Force max component initial, final = 0.48149 5.73775e-06 Final line search alpha, max atom move = 1 5.73775e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22419 | 0.22419 | 0.22419 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004972 | 0.004972 | 0.004972 | 0.0 | 2.01 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.12 Other | | 0.0184 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48708 -380.00196 -380.00196 140.18755 117.86107 -59.488988 362.19056 -380.00196 0 48800 -380.00597 -380.00597 16.908714 16.011961 33.319297 1.394885 -380.00597 0 48900 -380.00603 -380.00603 0.29222147 0.099484917 0.47175383 0.30542568 -380.00603 0 49000 -380.00603 -380.00603 0.0090792132 0.015306021 0.0085681454 0.0033634735 -380.00603 0 49100 -380.00603 -380.00603 5.8314041e-09 6.9915838e-08 -7.3550954e-09 -4.5066531e-08 -380.00603 0 49134 -380.00603 -380.00603 2.4801203e-07 1.0437259e-07 2.943875e-07 3.4527601e-07 -380.00603 0 Loop time of 0.382952 on 1 procs for 426 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.001962477 -380.006028534 -380.006028534 Force two-norm initial, final = 0.57553 5.99166e-10 Force max component initial, final = 0.465565 4.43816e-10 Final line search alpha, max atom move = 1 4.43816e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34547 | 0.34547 | 0.34547 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076745 | 0.0076745 | 0.0076745 | 0.0 | 2.00 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.12 Other | | 0.02927 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49134 -379.9524 -379.9524 128.86015 84.281374 -60.485337 362.78443 -379.9524 0 49200 -379.95651 -379.95651 -0.52301663 -37.212853 18.856222 16.787581 -379.95651 0 49300 -379.95674 -379.95674 4.5147883 7.0980951 2.2288372 4.2174325 -379.95674 0 49400 -379.95675 -379.95675 -0.17189806 1.121875 -0.35158967 -1.2859795 -379.95675 0 49500 -379.95675 -379.95675 0.017725528 0.25259886 -0.3436743 0.14425202 -379.95675 0 49600 -379.95675 -379.95675 0.00012205579 4.9588729e-05 0.00016372798 0.00015285068 -379.95675 0 49700 -379.95675 -379.95675 -1.0016569e-09 9.6713389e-09 -1.0159181e-08 -2.5171287e-09 -379.95675 0 49756 -379.95675 -379.95675 2.2347012e-09 7.2294437e-09 -1.9609015e-09 1.4355614e-09 -379.95675 0 Loop time of 0.564427 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.952397128 -379.956753234 -379.956753234 Force two-norm initial, final = 0.568764 1.05388e-11 Force max component initial, final = 0.46657 9.30416e-12 Final line search alpha, max atom move = 1 9.30416e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50711 | 0.50711 | 0.50711 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011565 | 0.011565 | 0.011565 | 0.0 | 2.05 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.12 Other | | 0.04497 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49756 -379.90792 -379.90792 121.51455 54.563855 -56.40827 366.38806 -379.90792 0 49800 -379.91242 -379.91242 -24.324521 -67.19658 -16.27489 10.497907 -379.91242 0 49900 -379.91285 -379.91285 0.25483695 -0.72252761 0.61629318 0.87074526 -379.91285 0 50000 -379.91285 -379.91285 0.65418401 0.74347023 0.52321998 0.69586182 -379.91285 0 50100 -379.91285 -379.91285 0.35657449 0.22386027 0.5106538 0.3352094 -379.91285 0 50200 -379.91285 -379.91285 -0.0066199655 -0.020469047 -0.00099840855 0.0016075588 -379.91285 0 50300 -379.91285 -379.91285 -0.001814702 -0.0022948114 -0.0023531928 -0.00079610174 -379.91285 0 50400 -379.91285 -379.91285 -5.1004677e-07 -1.7544764e-06 -5.3830656e-07 7.6264268e-07 -379.91285 0 50473 -379.91285 -379.91285 -2.6915657e-09 -1.1776068e-09 -3.9417092e-08 3.2520002e-08 -379.91285 0 Loop time of 0.647577 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907916339 -379.912851389 -379.912851389 Force two-norm initial, final = 0.568453 1.58032e-10 Force max component initial, final = 0.471473 5.07513e-11 Final line search alpha, max atom move = 1 5.07513e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58195 | 0.58195 | 0.58195 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012896 | 0.012896 | 0.012896 | 0.0 | 1.99 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.12 Other | | 0.0518 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50473 -379.87042 -379.87042 114.99869 40.045702 -53.982049 358.93242 -379.87042 0 50500 -379.87507 -379.87507 5.156215 9.8213579 10.956397 -5.3091095 -379.87507 0 50600 -379.87586 -379.87586 8.2997535 12.643047 10.770552 1.4856619 -379.87586 0 50700 -379.87589 -379.87589 0.037711918 -0.046060897 0.014531651 0.144665 -379.87589 0 50800 -379.87589 -379.87589 -0.0049030677 0.0016297227 0.021007945 -0.03734687 -379.87589 0 50900 -379.87589 -379.87589 -3.0656352e-05 -3.3868849e-05 -3.0514116e-05 -2.7586092e-05 -379.87589 0 51000 -379.87589 -379.87589 3.6902173e-08 -6.246832e-08 1.484836e-07 2.4691237e-08 -379.87589 0 51100 -379.87589 -379.87589 4.9466523e-09 7.5008386e-09 2.0950617e-09 5.2440566e-09 -379.87589 0 51138 -379.87589 -379.87589 2.1724686e-09 -3.6662477e-10 6.1421656e-09 7.4186485e-10 -379.87589 0 Loop time of 0.614065 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.87042066 -379.875891871 -379.875891871 Force two-norm initial, final = 0.559834 8.23203e-12 Force max component initial, final = 0.462195 7.91401e-12 Final line search alpha, max atom move = 1 7.91401e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55439 | 0.55439 | 0.55439 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 2.01 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.12 Other | | 0.04644 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51138 -379.84128 -379.84128 107.00062 41.691138 -55.946565 335.25728 -379.84128 0 51200 -379.84661 -379.84661 -26.626476 -26.426552 -34.469517 -18.983359 -379.84661 0 51300 -379.84692 -379.84692 -1.5776333 -0.054309658 0.24443836 -4.9230287 -379.84692 0 51400 -379.84692 -379.84692 -0.37652565 -0.40547073 -0.19071347 -0.53339275 -379.84692 0 51500 -379.84692 -379.84692 0.42043122 0.71791478 0.30390807 0.23947082 -379.84692 0 51600 -379.84692 -379.84692 -0.0061078366 -0.016231703 0.0012011803 -0.0032929872 -379.84692 0 51700 -379.84692 -379.84692 -0.00018771839 -0.0012380253 0.0012614896 -0.00058661944 -379.84692 0 51800 -379.84692 -379.84692 -5.1411821e-06 -6.2404366e-06 -1.7279583e-06 -7.4551516e-06 -379.84692 0 51900 -379.84692 -379.84692 2.5221868e-08 2.9948767e-08 1.5526375e-08 3.0190461e-08 -379.84692 0 51951 -379.84692 -379.84692 -8.3850047e-09 -4.7437616e-09 -1.5174546e-08 -5.2367071e-09 -379.84692 0 Loop time of 0.739863 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.841282687 -379.846921296 -379.846921296 Force two-norm initial, final = 0.53541 2.17461e-11 Force max component initial, final = 0.432033 1.95663e-11 Final line search alpha, max atom move = 1 1.95663e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66743 | 0.66743 | 0.66743 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 2.02 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.12 Other | | 0.0564 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51951 -379.82096 -379.82096 89.038598 35.566084 -57.105282 288.65499 -379.82096 0 52000 -379.82578 -379.82578 6.9768916 71.250698 -57.329744 7.0097213 -379.82578 0 52100 -379.82639 -379.82639 -10.681908 -19.968539 -16.485083 4.4078986 -379.82639 0 52200 -379.82643 -379.82643 1.431708 6.1462311 5.4781855 -7.3292927 -379.82643 0 52300 -379.82644 -379.82644 0.78172173 2.022729 0.64239665 -0.31996042 -379.82644 0 52400 -379.82644 -379.82644 0.062048905 -0.0093589204 0.018479553 0.17702608 -379.82644 0 52500 -379.82644 -379.82644 0.0039502525 -0.011760427 -0.0041616972 0.027772882 -379.82644 0 52600 -379.82644 -379.82644 0.006485964 0.0083452005 0.0048475934 0.0062650979 -379.82644 0 52700 -379.82644 -379.82644 -1.7472103e-07 -1.5049174e-05 7.5646798e-06 6.960331e-06 -379.82644 0 52765 -379.82644 -379.82644 -2.0749091e-08 -1.931033e-08 -3.233243e-08 -1.0604515e-08 -379.82644 0 Loop time of 0.741373 on 1 procs for 814 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.820964469 -379.826437909 -379.826437909 Force two-norm initial, final = 0.486335 7.52441e-11 Force max component initial, final = 0.372256 4.17158e-11 Final line search alpha, max atom move = 1 4.17158e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.669 | 0.669 | 0.669 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014563 | 0.014563 | 0.014563 | 0.0 | 1.96 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.12 Other | | 0.05677 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52765 -379.80873 -379.80873 54.278694 11.310951 -64.919828 216.44496 -379.80873 0 52800 -379.81322 -379.81322 -5.6494961 -19.691007 3.275826 -0.53330704 -379.81322 0 52900 -379.81387 -379.81387 0.61128705 -0.020814461 0.39247229 1.4622033 -379.81387 0 53000 -379.81387 -379.81387 0.026574766 -0.34117607 -0.017210684 0.43811106 -379.81387 0 53100 -379.81387 -379.81387 -0.098456261 0.0035885435 -0.089885938 -0.20907139 -379.81387 0 53200 -379.81387 -379.81387 6.6022324e-05 -0.00025439959 0.00010331644 0.00034915012 -379.81387 0 53300 -379.81387 -379.81387 -1.1952014e-08 1.2668914e-07 -1.5492116e-07 -7.6240261e-09 -379.81387 0 53371 -379.81387 -379.81387 1.5403593e-08 1.5131578e-08 1.6972247e-08 1.4106955e-08 -379.81387 0 Loop time of 0.553691 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808729331 -379.813872871 -379.813872871 Force two-norm initial, final = 0.415782 3.55177e-11 Force max component initial, final = 0.279312 2.19087e-11 Final line search alpha, max atom move = 1 2.19087e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50097 | 0.50097 | 0.50097 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010878 | 0.010878 | 0.010878 | 0.0 | 1.96 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.12 Other | | 0.04106 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53371 -379.80364 -379.80364 -3.469552 -63.349487 -81.810438 134.75127 -379.80364 0 53400 -379.80786 -379.80786 29.272342 -33.335147 58.777387 62.374787 -379.80786 0 53500 -379.80869 -379.80869 -2.7716954 -1.5029333 -0.85929316 -5.9528598 -379.80869 0 53600 -379.8087 -379.8087 -1.9253219 0.78107189 -3.2406246 -3.3164129 -379.8087 0 53700 -379.8087 -379.8087 -0.3504 0.18965249 -0.89677917 -0.34407332 -379.8087 0 53800 -379.8087 -379.8087 -2.1339256e-06 -6.1619361e-05 2.1053213e-05 3.4164371e-05 -379.8087 0 53824 -379.8087 -379.8087 -2.929919e-06 -0.00013636816 0.00073763556 -0.00061005716 -379.8087 0 Loop time of 0.428348 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.803637344 -379.808698432 -379.808698432 Force two-norm initial, final = 0.363921 1.26085e-06 Force max component initial, final = 0.173977 9.52535e-07 Final line search alpha, max atom move = 1 9.52535e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38665 | 0.38665 | 0.38665 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085602 | 0.0085602 | 0.0085602 | 0.0 | 2.00 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.03251 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53824 -379.80565 -379.80565 -35.429953 -87.467843 -99.210643 80.388629 -379.80565 0 53900 -379.81054 -379.81054 -47.258137 -1.6904432 -119.78207 -20.301896 -379.81054 0 54000 -379.81072 -379.81072 0.32652642 -0.95073669 3.2627352 -1.3324192 -379.81072 0 54100 -379.81072 -379.81072 -0.61417581 -0.37199086 -1.7161104 0.24557381 -379.81072 0 54200 -379.81072 -379.81072 -0.11043556 -0.11162817 -0.091843515 -0.12783498 -379.81072 0 54300 -379.81072 -379.81072 -0.00021528158 -0.00039392293 -9.5939854e-05 -0.00015598194 -379.81072 0 54400 -379.81072 -379.81072 -4.2893008e-06 -6.8370261e-06 -3.7813635e-06 -2.2495129e-06 -379.81072 0 54500 -379.81072 -379.81072 -5.918594e-09 5.4349123e-09 -4.8731371e-08 2.5540677e-08 -379.81072 0 54548 -379.81072 -379.81072 3.4683931e-09 2.7837911e-09 1.4367705e-09 6.1846176e-09 -379.81072 0 Loop time of 0.660597 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.805645486 -379.810721962 -379.810721962 Force two-norm initial, final = 0.350272 1.59838e-11 Force max component initial, final = 0.128141 7.98721e-12 Final line search alpha, max atom move = 1 7.98721e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.597 | 0.597 | 0.597 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 1.98 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.11 Other | | 0.04965 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54548 -379.81441 -379.81441 -54.463304 -88.905775 -121.73085 47.246718 -379.81441 0 54600 -379.81875 -379.81875 -45.295375 -42.238127 -28.376609 -65.271388 -379.81875 0 54700 -379.81922 -379.81922 -6.8055103 -6.9977259 -10.627858 -2.7909474 -379.81922 0 54800 -379.81932 -379.81932 0.029327555 -0.025908926 0.5743789 -0.46048731 -379.81932 0 54900 -379.81932 -379.81932 0.0032161192 0.21818828 0.26998808 -0.47852801 -379.81932 0 55000 -379.81932 -379.81932 3.2504682e-06 3.9408634e-06 2.1559728e-06 3.6545684e-06 -379.81932 0 55100 -379.81932 -379.81932 3.9597111e-10 1.5553106e-09 6.5773771e-10 -1.025135e-09 -379.81932 0 55124 -379.81932 -379.81932 1.9786495e-09 7.5399175e-10 3.8713127e-09 1.3106439e-09 -379.81932 0 Loop time of 0.522104 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.814405346 -379.819324773 -379.819324773 Force two-norm initial, final = 0.348595 6.03377e-12 Force max component initial, final = 0.157284 5.0034e-12 Final line search alpha, max atom move = 1 5.0034e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47099 | 0.47099 | 0.47099 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010676 | 0.010676 | 0.010676 | 0.0 | 2.04 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.31 Other | | 0.03867 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55124 -379.82895 -379.82895 -59.509366 -73.657726 -142.23347 37.363099 -379.82895 0 55200 -379.83375 -379.83375 -65.924807 -55.78298 -125.83662 -16.154824 -379.83375 0 55300 -379.83386 -379.83386 0.012353657 0.38204391 -0.12205604 -0.2229269 -379.83386 0 55400 -379.83386 -379.83386 -0.0031905575 0.0035124279 -0.0033672051 -0.0097168954 -379.83386 0 55500 -379.83386 -379.83386 1.7615606e-06 -2.2992571e-05 1.1812705e-05 1.6464547e-05 -379.83386 0 55584 -379.83386 -379.83386 -5.1260965e-09 -8.251146e-09 -4.8452573e-09 -2.2818862e-09 -379.83386 0 Loop time of 0.407606 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.828951672 -379.833855587 -379.833855587 Force two-norm initial, final = 0.350139 1.45897e-11 Force max component initial, final = 0.183846 1.06721e-11 Final line search alpha, max atom move = 1 1.06721e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36813 | 0.36813 | 0.36813 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081451 | 0.0081451 | 0.0081451 | 0.0 | 2.00 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03075 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55584 -379.84884 -379.84884 -69.626362 -60.624815 -163.91907 15.664798 -379.84884 0 55600 -379.8526 -379.8526 -36.958143 -20.74605 -42.027796 -48.100582 -379.8526 0 55700 -379.8529 -379.8529 2.7371338 0.46484002 -5.3196236 13.066185 -379.8529 0 55800 -379.85292 -379.85292 -0.16176855 -0.085165984 0.27204246 -0.67218213 -379.85292 0 55900 -379.85292 -379.85292 -0.017451372 -0.099532112 -0.020392008 0.067570004 -379.85292 0 56000 -379.85292 -379.85292 -1.3781826e-05 -3.8410814e-05 0.00014716264 -0.0001500973 -379.85292 0 56035 -379.85292 -379.85292 1.75599e-07 7.147874e-08 6.0178888e-07 -1.4647061e-07 -379.85292 0 Loop time of 0.409017 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.848843598 -379.852923366 -379.852923366 Force two-norm initial, final = 0.353225 8.70952e-10 Force max component initial, final = 0.211967 7.78276e-10 Final line search alpha, max atom move = 1 7.78276e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36809 | 0.36809 | 0.36809 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082505 | 0.0082505 | 0.0082505 | 0.0 | 2.02 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.12 Other | | 0.03211 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56035 -379.87105 -379.87105 -97.840762 -82.426946 -184.76412 -26.331219 -379.87105 0 56100 -379.8746 -379.8746 2.2386973 4.6183879 3.980294 -1.8825899 -379.8746 0 56200 -379.87461 -379.87461 1.8589873 -1.0851282 3.2946087 3.3674813 -379.87461 0 56300 -379.87461 -379.87461 2.1302515 1.7563407 3.676809 0.95760484 -379.87461 0 56400 -379.87461 -379.87461 -0.086413537 -0.079242164 0.16262834 -0.34262678 -379.87461 0 56500 -379.87461 -379.87461 -0.17445904 -0.4442154 -0.15006091 0.070899194 -379.87461 0 56600 -379.87461 -379.87461 -0.29842392 -0.084670788 -0.2943767 -0.51622428 -379.87461 0 56700 -379.87461 -379.87461 -0.099248657 -0.0058214217 -0.067655615 -0.22426893 -379.87461 0 56800 -379.87461 -379.87461 -3.0307345e-05 1.2144275e-06 -3.5163023e-05 -5.6973439e-05 -379.87461 0 56900 -379.87461 -379.87461 -1.1607595e-06 1.9133041e-06 -2.3463165e-06 -3.049266e-06 -379.87461 0 56909 -379.87461 -379.87461 6.9319807e-08 -1.9466018e-07 1.6118947e-07 2.4143013e-07 -379.87461 0 Loop time of 0.776419 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.871053048 -379.874612177 -379.874612177 Force two-norm initial, final = 0.371728 1.31481e-09 Force max component initial, final = 0.238947 3.74663e-10 Final line search alpha, max atom move = 1 3.74663e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69718 | 0.69718 | 0.69718 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 2.00 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.12 Other | | 0.06262 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56909 -379.89482 -379.89482 -116.63097 -111.86484 -199.04867 -38.979386 -379.89482 0 57000 -379.89835 -379.89835 3.4139717 2.5795391 3.4315272 4.230849 -379.89835 0 57100 -379.89835 -379.89835 -0.53285662 -0.4910235 -0.17378534 -0.93376101 -379.89835 0 57200 -379.89835 -379.89835 -0.099721196 0.076154114 -0.53541783 0.16010013 -379.89835 0 57300 -379.89835 -379.89835 -0.21165521 -0.29712606 -0.0011621052 -0.33667746 -379.89835 0 57400 -379.89835 -379.89835 -0.0065919773 0.012250893 -0.042012312 0.009985487 -379.89835 0 57489 -379.89835 -379.89835 0.0036010086 0.0060645625 0.0024161799 0.0023222833 -379.89835 0 Loop time of 0.531011 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.894820065 -379.898348235 -379.898348235 Force two-norm initial, final = 0.395481 9.06559e-06 Force max component initial, final = 0.257382 7.84066e-06 Final line search alpha, max atom move = 1 7.84066e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47929 | 0.47929 | 0.47929 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010707 | 0.010707 | 0.010707 | 0.0 | 2.02 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.12 Other | | 0.04027 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57489 -379.92061 -379.92061 -135.94712 -147.07434 -210.47724 -50.289776 -379.92061 0 57500 -379.92411 -379.92411 -34.192001 -58.469746 -25.605971 -18.500285 -379.92411 0 57600 -379.92432 -379.92432 -1.2103227 -0.76172891 -1.5801857 -1.2890534 -379.92432 0 57700 -379.92432 -379.92432 1.1064779 2.0750806 1.4426404 -0.19828741 -379.92432 0 57800 -379.92432 -379.92432 0.40563644 1.4052641 -0.42200183 0.23364703 -379.92432 0 57900 -379.92432 -379.92432 0.009064507 -0.016943041 0.015365351 0.028771211 -379.92432 0 58000 -379.92432 -379.92432 0.000254815 0.00042991963 0.00095324569 -0.00061872031 -379.92432 0 58100 -379.92432 -379.92432 -6.5830387e-05 -9.2956079e-05 -7.7083143e-05 -2.7451938e-05 -379.92432 0 58200 -379.92432 -379.92432 -1.1533158e-05 -1.0506332e-05 -1.1891987e-05 -1.2201153e-05 -379.92432 0 58252 -379.92432 -379.92432 3.6401413e-09 4.7950898e-08 -1.0432659e-07 6.7296115e-08 -379.92432 0 Loop time of 0.682961 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.920612252 -379.92431985 -379.92431985 Force two-norm initial, final = 0.425585 1.73887e-10 Force max component initial, final = 0.272095 1.34826e-10 Final line search alpha, max atom move = 1 1.34826e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61637 | 0.61637 | 0.61637 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013493 | 0.013493 | 0.013493 | 0.0 | 1.98 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.13 Other | | 0.05204 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58252 -379.94924 -379.94924 -163.41639 -194.36838 -222.60095 -73.279831 -379.94924 0 58300 -379.95317 -379.95317 -26.262673 -41.790224 -27.921189 -9.0766072 -379.95317 0 58400 -379.95323 -379.95323 -4.2745719 -4.3121871 -5.4904297 -3.0210989 -379.95323 0 58500 -379.95323 -379.95323 -0.030052789 0.15309312 -0.049859767 -0.19339172 -379.95323 0 58600 -379.95323 -379.95323 0.025715099 0.014910963 -0.03428571 0.096520045 -379.95323 0 58700 -379.95323 -379.95323 -2.3018691e-05 -0.0011636868 0.00050616231 0.00058846839 -379.95323 0 58800 -379.95323 -379.95323 -5.3595987e-08 -4.1007018e-08 -1.6907728e-07 4.9296334e-08 -379.95323 0 58858 -379.95323 -379.95323 -1.9042988e-09 2.4220248e-09 -3.134124e-09 -5.0007971e-09 -379.95323 0 Loop time of 0.548478 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.949239817 -379.953226361 -379.953226361 Force two-norm initial, final = 0.471501 1.14629e-11 Force max component initial, final = 0.287683 6.46211e-12 Final line search alpha, max atom move = 1 6.46211e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48786 | 0.48786 | 0.48786 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010676 | 0.010676 | 0.010676 | 0.0 | 1.95 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.12 Other | | 0.04916 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58858 -379.98181 -379.98181 -199.98009 -255.61348 -235.53054 -108.79625 -379.98181 0 58900 -379.98608 -379.98608 12.380858 6.9461721 9.0467913 21.149611 -379.98608 0 59000 -379.98618 -379.98618 -1.196562 0.57749343 1.234124 -5.4013033 -379.98618 0 59100 -379.98618 -379.98618 -0.00082362261 0.0025316309 -0.0056330366 0.00063053786 -379.98618 0 59200 -379.98618 -379.98618 -2.8979404e-05 -2.6433074e-06 -8.7454332e-05 3.1594264e-06 -379.98618 0 59300 -379.98618 -379.98618 -2.7857958e-09 -4.2155732e-09 -8.8457593e-10 -3.2572383e-09 -379.98618 0 59329 -379.98618 -379.98618 -1.4200858e-10 -1.4221993e-09 3.2619023e-10 6.6998332e-10 -379.98618 0 Loop time of 0.435179 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.981813848 -379.986180608 -379.986180608 Force two-norm initial, final = 0.538508 3.04772e-12 Force max component initial, final = 0.330231 1.83694e-12 Final line search alpha, max atom move = 1 1.83694e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39344 | 0.39344 | 0.39344 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085807 | 0.0085807 | 0.0085807 | 0.0 | 1.97 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.12 Other | | 0.03252 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59329 -380.01954 -380.01954 -231.2491 -294.33022 -254.65623 -144.76085 -380.01954 0 59400 -380.02416 -380.02416 0.45708783 0.31617199 20.184179 -19.129087 -380.02416 0 59500 -380.02425 -380.02425 -0.42823521 -0.52701956 -0.28685559 -0.47083047 -380.02425 0 59600 -380.02425 -380.02425 -1.1826523e-05 -9.4483269e-05 -0.00076332576 0.00082232946 -380.02425 0 59700 -380.02425 -380.02425 1.3265491e-06 9.1920395e-07 5.9483496e-07 2.4656085e-06 -380.02425 0 59800 -380.02425 -380.02425 -1.9897553e-09 -1.9412901e-09 -2.1694741e-09 -1.8585017e-09 -380.02425 0 59892 -380.02425 -380.02425 -2.1988443e-09 -2.9342342e-09 -2.9407283e-09 -7.2157037e-10 -380.02425 0 Loop time of 0.512567 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.019539221 -380.024250949 -380.024250949 Force two-norm initial, final = 0.597463 5.75385e-12 Force max component initial, final = 0.380089 3.79553e-12 Final line search alpha, max atom move = 1 3.79553e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46145 | 0.46145 | 0.46145 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010021 | 0.010021 | 0.010021 | 0.0 | 1.96 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.12 Other | | 0.04039 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59892 -380.06282 -380.06282 -255.54965 -310.55091 -271.23925 -184.85878 -380.06282 0 59900 -380.06646 -380.06646 73.224094 28.719615 209.95595 -19.003278 -380.06646 0 60000 -380.06771 -380.06771 3.5779557 -3.4425097 -10.325293 24.501669 -380.06771 0 60100 -380.06771 -380.06771 -0.057151073 -0.06959866 -0.031051889 -0.070802669 -380.06771 0 60200 -380.06771 -380.06771 0.0098256383 0.011358321 0.0075310544 0.010587539 -380.06771 0 60300 -380.06771 -380.06771 1.189784e-07 -2.2633993e-07 2.107725e-06 -1.5244498e-06 -380.06771 0 60312 -380.06771 -380.06771 1.9500165e-08 2.1880045e-08 4.0931593e-08 -4.3111417e-09 -380.06771 0 Loop time of 0.383943 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.062820213 -380.067710189 -380.067710189 Force two-norm initial, final = 0.639558 1.13665e-10 Force max component initial, final = 0.400843 5.2802e-11 Final line search alpha, max atom move = 1 5.2802e-11 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34651 | 0.34651 | 0.34651 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007581 | 0.007581 | 0.007581 | 0.0 | 1.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.15 Other | | 0.02919 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60312 -380.1112 -380.1112 -271.55057 -310.67322 -284.53764 -219.44085 -380.1112 0 60400 -380.11622 -380.11622 -8.0047456 -19.663426 -8.0101615 3.6593511 -380.11622 0 60500 -380.11624 -380.11624 0.37960369 -0.51818036 0.88040218 0.77658927 -380.11624 0 60600 -380.11625 -380.11625 0.013232517 0.087708967 0.002801176 -0.050812593 -380.11625 0 60645 -380.11625 -380.11625 -0.0088354264 -0.016283934 0.0054549276 -0.015677273 -380.11625 0 Loop time of 0.321613 on 1 procs for 333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.111196838 -380.116245127 -380.116245127 Force two-norm initial, final = 0.666009 3.27724e-05 Force max component initial, final = 0.400789 2.09985e-05 Final line search alpha, max atom move = 1 2.09985e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27929 | 0.27929 | 0.27929 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011093 | 0.011093 | 0.011093 | 0.0 | 3.45 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.11 Other | | 0.03081 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60645 -380.16439 -380.16439 -283.47947 -302.68618 -298.1187 -249.63352 -380.16439 0 60700 -380.16945 -380.16945 72.837341 84.032581 74.890487 59.588956 -380.16945 0 60800 -380.16958 -380.16958 6.69711 1.4273294 5.2872721 13.376728 -380.16958 0 60900 -380.16959 -380.16959 0.27205653 0.79390384 0.023020807 -0.00075507104 -380.16959 0 61000 -380.16959 -380.16959 -0.021382821 -0.04841474 0.0044219687 -0.020155692 -380.16959 0 61100 -380.16959 -380.16959 -4.0590934e-05 1.1704494e-07 0.00093519234 -0.0010570822 -380.16959 0 61200 -380.16959 -380.16959 -3.4197039e-07 -8.5149735e-07 -1.0062491e-06 8.3183523e-07 -380.16959 0 61239 -380.16959 -380.16959 4.1234264e-07 4.120499e-07 3.7536724e-07 4.4961076e-07 -380.16959 0 Loop time of 0.527321 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.164385696 -380.169586449 -380.169586449 Force two-norm initial, final = 0.686184 9.39674e-10 Force max component initial, final = 0.39027 5.79674e-10 Final line search alpha, max atom move = 1 5.79674e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47422 | 0.47422 | 0.47422 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010462 | 0.010462 | 0.010462 | 0.0 | 1.98 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.12 Other | | 0.04189 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61239 -380.22194 -380.22194 -287.58544 -294.12473 -308.23823 -260.39335 -380.22194 0 61300 -380.22711 -380.22711 -15.304402 -15.485991 9.5523273 -39.979543 -380.22711 0 61400 -380.22719 -380.22719 1.8915244 2.5919784 0.69949251 2.3831023 -380.22719 0 61500 -380.22719 -380.22719 0.47975671 0.8848189 0.56787512 -0.013423886 -380.22719 0 61600 -380.22719 -380.22719 0.077430634 0.087113808 0.29129681 -0.14611872 -380.22719 0 61700 -380.22719 -380.22719 7.1844415e-05 -1.115346e-05 0.00054320162 -0.00031651491 -380.22719 0 61723 -380.22719 -380.22719 -0.00030955178 -0.00038939622 -0.00019613227 -0.00034312685 -380.22719 0 Loop time of 0.436172 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.221943873 -380.227193539 -380.227193539 Force two-norm initial, final = 0.693026 7.26231e-07 Force max component initial, final = 0.397197 5.01506e-07 Final line search alpha, max atom move = 1 5.01506e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39341 | 0.39341 | 0.39341 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089123 | 0.0089123 | 0.0089123 | 0.0 | 2.04 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.13 Other | | 0.03317 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61723 -380.28317 -380.28317 -299.39228 -310.34748 -319.20546 -268.62391 -380.28317 0 61800 -380.28835 -380.28835 -4.0347775 -6.9831846 -11.068821 5.947673 -380.28835 0 61900 -380.28844 -380.28844 1.7447587 4.6517709 -1.040113 1.6226181 -380.28844 0 62000 -380.28844 -380.28844 0.081580996 -0.12095316 0.20196652 0.16372963 -380.28844 0 62100 -380.28844 -380.28844 -0.0040964973 -0.0016324444 -0.0044479495 -0.0062090981 -380.28844 0 62200 -380.28844 -380.28844 -4.893385e-08 -1.0277892e-09 -4.6370193e-07 3.1792817e-07 -380.28844 0 62300 -380.28844 -380.28844 7.227946e-09 -5.7504096e-10 1.1610292e-08 1.0648587e-08 -380.28844 0 62314 -380.28844 -380.28844 2.1442573e-09 1.7414257e-09 4.8651568e-09 -1.7381047e-10 -380.28844 0 Loop time of 0.516092 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.283168491 -380.288437464 -380.288437464 Force two-norm initial, final = 0.71647 8.25246e-12 Force max component initial, final = 0.411094 6.26198e-12 Final line search alpha, max atom move = 1 6.26198e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46506 | 0.46506 | 0.46506 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01036 | 0.01036 | 0.01036 | 0.0 | 2.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.12 Other | | 0.03995 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62314 -380.34751 -380.34751 -325.12561 -352.41842 -332.88968 -290.06874 -380.34751 0 62400 -380.35279 -380.35279 -57.898164 -70.661439 -58.938947 -44.094105 -380.35279 0 62500 -380.35286 -380.35286 3.5925198 1.0008626 5.6137015 4.1629952 -380.35286 0 62600 -380.35286 -380.35286 -0.0013489232 -0.0038651549 -0.00043799744 0.00025638281 -380.35286 0 62614 -380.35286 -380.35286 -0.0021395091 -0.0021116891 -0.0033228032 -0.00098403487 -380.35286 0 Loop time of 0.274842 on 1 procs for 300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.347508158 -380.352855787 -380.352855787 Force two-norm initial, final = 0.768677 7.99397e-06 Force max component initial, final = 0.453595 4.27374e-06 Final line search alpha, max atom move = 1 4.27374e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24787 | 0.24787 | 0.24787 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054629 | 0.0054629 | 0.0054629 | 0.0 | 1.99 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.13 Other | | 0.02108 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62614 -380.41455 -380.41455 -346.01174 -381.99534 -348.41156 -307.62832 -380.41455 0 62700 -380.41993 -380.41993 -12.398089 -10.008606 -0.68541789 -26.500242 -380.41993 0 62800 -380.42006 -380.42006 0.95516813 -1.0320222 -2.2486594 6.146186 -380.42006 0 62900 -380.42007 -380.42007 2.0737826 2.4639194 1.0557187 2.7017098 -380.42007 0 63000 -380.42007 -380.42007 1.5920201 5.1629881 0.56919749 -0.95612535 -380.42007 0 63100 -380.42007 -380.42007 -0.0011004835 -0.00071666255 -0.000680384 -0.001904404 -380.42007 0 63143 -380.42007 -380.42007 -0.0016929234 -0.0017941649 0.00018273279 -0.0034673381 -380.42007 0 Loop time of 0.492118 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.414551718 -380.420068893 -380.420068893 Force two-norm initial, final = 0.811688 5.04416e-06 Force max component initial, final = 0.491318 4.45944e-06 Final line search alpha, max atom move = 1 4.45944e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43648 | 0.43648 | 0.43648 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098603 | 0.0098603 | 0.0098603 | 0.0 | 2.00 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.12 Other | | 0.04511 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63143 -380.48395 -380.48395 -363.3995 -409.52885 -364.4937 -316.17596 -380.48395 0 63200 -380.4893 -380.4893 -91.740789 -71.046006 -94.647889 -109.52847 -380.4893 0 63300 -380.48964 -380.48964 0.61481778 -2.3733834 2.093913 2.1239238 -380.48964 0 63400 -380.48965 -380.48965 0.60449825 -0.24818727 1.5143926 0.54728943 -380.48965 0 63500 -380.48965 -380.48965 -1.0441927 -1.1344875 -1.1517185 -0.84637212 -380.48965 0 63600 -380.48965 -380.48965 -0.00025927053 4.0352004e-05 -3.8147985e-05 -0.00078001561 -380.48965 0 63696 -380.48965 -380.48965 -3.0612619e-06 -3.5672179e-06 4.1972907e-06 -9.8138585e-06 -380.48965 0 Loop time of 0.501073 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.483945985 -380.489646927 -380.489646927 Force two-norm initial, final = 0.848431 1.56538e-08 Force max component initial, final = 0.526317 1.2612e-08 Final line search alpha, max atom move = 1 1.2612e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45295 | 0.45295 | 0.45295 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098634 | 0.0098634 | 0.0098634 | 0.0 | 1.97 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.03756 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63696 -380.55525 -380.55525 -364.59187 -410.10797 -373.40123 -310.26641 -380.55525 0 63700 -380.55871 -380.55871 -178.35736 68.763202 -275.2146 -328.62069 -380.55871 0 63800 -380.56079 -380.56079 -5.3634674 -4.3043411 -15.301088 3.5150269 -380.56079 0 63900 -380.56091 -380.56091 0.13708278 -0.46816696 0.57966188 0.2997534 -380.56091 0 64000 -380.56091 -380.56091 -0.076070236 0.27143503 -0.42290971 -0.076736028 -380.56091 0 64100 -380.56091 -380.56091 0.0038738825 0.0028891545 0.068569562 -0.059837069 -380.56091 0 64200 -380.56091 -380.56091 -0.00017886813 -4.5330872e-05 -0.00036089672 -0.00013037681 -380.56091 0 64300 -380.56091 -380.56091 2.1070292e-07 5.5577102e-08 6.0887985e-07 -3.2348189e-08 -380.56091 0 64400 -380.56091 -380.56091 -4.6493764e-09 3.3919193e-08 -4.4859305e-08 -3.0080171e-09 -380.56091 0 64484 -380.56091 -380.56091 -1.6261734e-10 -1.0197691e-09 3.1245071e-09 -2.59259e-09 -380.56091 0 Loop time of 0.714162 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.555248915 -380.560909429 -380.560909429 Force two-norm initial, final = 0.849829 5.8111e-12 Force max component initial, final = 0.526616 4.00898e-12 Final line search alpha, max atom move = 1 4.00898e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64422 | 0.64422 | 0.64422 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014383 | 0.014383 | 0.014383 | 0.0 | 2.01 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.13 Other | | 0.0545 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64484 -380.58027 -380.58027 -93.745121 -117.45454 -98.353165 -65.427654 -380.58027 0 64500 -380.58192 -380.58192 27.156918 -16.396073 47.275997 50.590831 -380.58192 0 64600 -380.58194 -380.58194 -0.19416582 -0.21891223 -0.16928326 -0.19430198 -380.58194 0 64685 -380.58194 -380.58194 8.3255275e-05 -0.00049779478 -0.00077259713 0.0015201577 -380.58194 0 Loop time of 0.17945 on 1 procs for 201 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.580274398 -380.581940622 -380.581940622 Force two-norm initial, final = 0.255369 2.28478e-06 Force max component initial, final = 0.150701 1.95003e-06 Final line search alpha, max atom move = 1 1.95003e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16223 | 0.16223 | 0.16223 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003557 | 0.003557 | 0.003557 | 0.0 | 1.98 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.14 Other | | 0.01333 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64685 -380.58464 -380.58464 -54.431683 -78.933521 -46.696864 -37.664664 -380.58464 0 64700 -380.58634 -380.58634 44.60425 -20.782843 44.735708 109.85988 -380.58634 0 64800 -380.58637 -380.58637 0.090505476 -0.18324664 0.35412998 0.10063309 -380.58637 0 64900 -380.58637 -380.58637 0.09478748 0.072267066 -0.18713198 0.39922736 -380.58637 0 65000 -380.58637 -380.58637 0.022990205 0.12758681 0.015086609 -0.0737028 -380.58637 0 65100 -380.58637 -380.58637 0.0019587784 0.0011725441 -0.0017531031 0.0064568941 -380.58637 0 65155 -380.58637 -380.58637 -0.00020982309 -0.0001087846 -0.00037343154 -0.00014725313 -380.58637 0 Loop time of 0.437762 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.584640658 -380.586374317 -380.586374317 Force two-norm initial, final = 0.189272 1.71999e-06 Force max component initial, final = 0.101261 4.79031e-07 Final line search alpha, max atom move = 1 4.79031e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39579 | 0.39579 | 0.39579 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085549 | 0.0085549 | 0.0085549 | 0.0 | 1.95 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.12 Other | | 0.03277 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65155 -380.57272 -380.57272 -18.063745 -44.588777 4.9120368 -14.514496 -380.57272 0 65200 -380.57457 -380.57457 -1.0488304 -1.1591782 2.1930872 -4.1804003 -380.57457 0 65300 -380.57457 -380.57457 0.86113363 0.88999368 0.66289421 1.030513 -380.57457 0 65400 -380.57457 -380.57457 0.080789312 0.10323233 -0.0049597105 0.14409531 -380.57457 0 65500 -380.57457 -380.57457 0.0028516855 0.0028853536 0.0055335339 0.00013616883 -380.57457 0 65513 -380.57457 -380.57457 -0.0011834178 -0.0071062144 0.0014268933 0.0021290675 -380.57457 0 Loop time of 0.329257 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.572724609 -380.574574973 -380.574574973 Force two-norm initial, final = 0.154556 9.83874e-06 Force max component initial, final = 0.0693075 9.11626e-06 Final line search alpha, max atom move = 1 9.11626e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29657 | 0.29657 | 0.29657 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066683 | 0.0066683 | 0.0066683 | 0.0 | 2.03 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.11 Other | | 0.02555 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65513 -380.54497 -380.54497 16.540203 -17.025863 53.339357 13.307116 -380.54497 0 65600 -380.54706 -380.54706 -0.6637337 -1.8877593 -0.83967076 0.73622892 -380.54706 0 65700 -380.54706 -380.54706 -0.7129229 -0.27442069 -0.54915111 -1.3151969 -380.54706 0 65800 -380.54706 -380.54706 -0.023980641 -0.021045543 -0.085214499 0.034318118 -380.54706 0 65900 -380.54706 -380.54706 5.5040964e-07 3.3764291e-05 -5.9847502e-05 2.773444e-05 -380.54706 0 66000 -380.54706 -380.54706 1.3935375e-08 -4.6283595e-08 -3.3672883e-09 9.1457009e-08 -380.54706 0 66079 -380.54706 -380.54706 4.0731312e-09 1.0523782e-08 9.23665e-10 7.7194616e-10 -380.54706 0 Loop time of 0.510241 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544971883 -380.547061618 -380.547061618 Force two-norm initial, final = 0.164415 1.38567e-11 Force max component initial, final = 0.0718659 1.35006e-11 Final line search alpha, max atom move = 1 1.35006e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45674 | 0.45674 | 0.45674 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010493 | 0.010493 | 0.010493 | 0.0 | 2.06 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.13 Other | | 0.04225 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66079 -380.50236 -380.50236 44.690428 -3.8355444 96.724875 41.181952 -380.50236 0 66100 -380.50478 -380.50478 -11.43814 -22.5977 -14.015634 2.2989131 -380.50478 0 66200 -380.50486 -380.50486 -0.34117044 0.1008841 -1.160434 0.036038576 -380.50486 0 66300 -380.50486 -380.50486 -0.0063855896 -0.0055490345 -0.0065429521 -0.0070647821 -380.50486 0 66351 -380.50486 -380.50486 4.5226407e-06 9.7113666e-06 -2.5861924e-06 6.4427477e-06 -380.50486 0 Loop time of 0.243586 on 1 procs for 272 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.502355951 -380.504864167 -380.504864167 Force two-norm initial, final = 0.205891 4.29576e-08 Force max component initial, final = 0.124059 1.24592e-08 Final line search alpha, max atom move = 1 1.24592e-08 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21974 | 0.21974 | 0.21974 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049353 | 0.0049353 | 0.0049353 | 0.0 | 2.03 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.12 Other | | 0.01857 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66351 -380.44643 -380.44643 62.297688 -10.261866 129.93416 67.22077 -380.44643 0 66400 -380.44951 -380.44951 12.550751 7.2940589 -4.451103 34.809298 -380.44951 0 66500 -380.44956 -380.44956 1.4320473 1.6045286 1.367153 1.3244601 -380.44956 0 66600 -380.44956 -380.44956 0.032031159 0.4630925 -0.34322824 -0.023770779 -380.44956 0 66700 -380.44956 -380.44956 -0.0024761693 -0.16580761 -0.033404392 0.1917835 -380.44956 0 66800 -380.44956 -380.44956 -6.8766584e-05 -0.0008656066 -9.587433e-05 0.00075518118 -380.44956 0 66900 -380.44956 -380.44956 2.9062844e-06 6.3457911e-06 1.9468227e-06 4.2623948e-07 -380.44956 0 66981 -380.44956 -380.44956 -7.2111882e-11 -1.3747329e-09 3.1640799e-11 1.1267565e-09 -380.44956 0 Loop time of 0.571839 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.446431607 -380.449556965 -380.449556965 Force two-norm initial, final = 0.252231 4.99562e-12 Force max component initial, final = 0.166656 1.76393e-12 Final line search alpha, max atom move = 1 1.76393e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51713 | 0.51713 | 0.51713 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011402 | 0.011402 | 0.011402 | 0.0 | 1.99 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.13 Other | | 0.04248 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66981 -380.37947 -380.37947 87.772252 11.472507 159.48613 92.358117 -380.37947 0 67000 -380.38307 -380.38307 24.419171 79.159257 35.941558 -41.843302 -380.38307 0 67100 -380.38338 -380.38338 -1.2040741 -0.87979991 -0.029436325 -2.7029861 -380.38338 0 67200 -380.3834 -380.3834 -3.3698016 -1.0833488 -3.999624 -5.026432 -380.3834 0 67300 -380.3834 -380.3834 0.31676571 0.57407859 0.10185446 0.27436406 -380.3834 0 67400 -380.3834 -380.3834 0.0030003843 0.0011968657 0.0040089289 0.0037953583 -380.3834 0 67500 -380.3834 -380.3834 2.2175727e-09 2.9637285e-08 -1.9119672e-07 1.6821215e-07 -380.3834 0 67596 -380.3834 -380.3834 2.0570231e-09 2.7596043e-10 3.4810229e-09 2.4140859e-09 -380.3834 0 Loop time of 0.54846 on 1 procs for 615 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.37946851 -380.383398016 -380.383398016 Force two-norm initial, final = 0.299517 5.65259e-12 Force max component initial, final = 0.204573 4.46548e-12 Final line search alpha, max atom move = 1 4.46548e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49589 | 0.49589 | 0.49589 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011091 | 0.011091 | 0.011091 | 0.0 | 2.02 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.14 Other | | 0.04063 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67596 -380.3041 -380.3041 112.0886 43.007094 181.71153 111.54717 -380.3041 0 67600 -380.30624 -380.30624 -280.49959 -468.25958 380.22727 -753.46646 -380.30624 0 67700 -380.30874 -380.30874 0.16407312 -2.5279083 8.0193916 -4.9992639 -380.30874 0 67800 -380.30879 -380.30879 0.30648114 1.0799278 0.55740543 -0.71788979 -380.30879 0 67900 -380.30879 -380.30879 1.1335486 1.0433983 1.4488227 0.90842483 -380.30879 0 68000 -380.30879 -380.30879 -0.0062124186 -0.02948539 0.00859729 0.0022508439 -380.30879 0 68033 -380.30879 -380.30879 0.0050979489 -0.0031476109 0.0078552703 0.010586187 -380.30879 0 Loop time of 0.390734 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.304098014 -380.308786362 -380.308786362 Force two-norm initial, final = 0.343149 2.01231e-05 Force max component initial, final = 0.233113 1.35767e-05 Final line search alpha, max atom move = 1 1.35767e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35256 | 0.35256 | 0.35256 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078063 | 0.0078063 | 0.0078063 | 0.0 | 2.00 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.02978 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68033 -380.22278 -380.22278 131.49567 68.382402 193.91955 132.18507 -380.22278 0 68100 -380.22798 -380.22798 9.6138249 45.651891 -12.807856 -4.0025598 -380.22798 0 68200 -380.22811 -380.22811 -7.3303978 -11.010046 -11.644577 0.66342945 -380.22811 0 68300 -380.22811 -380.22811 0.24737164 0.21482239 0.15892331 0.36836923 -380.22811 0 68400 -380.22811 -380.22811 0.0019061656 0.0073411323 0.0029714211 -0.0045940567 -380.22811 0 68500 -380.22811 -380.22811 1.8341818e-05 -3.0667737e-05 1.1530066e-06 8.4540185e-05 -380.22811 0 68600 -380.22811 -380.22811 -1.2149704e-08 -5.5819306e-08 -9.2021853e-09 2.8572378e-08 -380.22811 0 68612 -380.22811 -380.22811 -5.359316e-09 -5.9115892e-09 -4.9823751e-09 -5.1839837e-09 -380.22811 0 Loop time of 0.530705 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.222780579 -380.228114003 -380.228114003 Force two-norm initial, final = 0.381422 1.48118e-11 Force max component initial, final = 0.248822 7.58917e-12 Final line search alpha, max atom move = 1 7.58917e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47959 | 0.47959 | 0.47959 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010561 | 0.010561 | 0.010561 | 0.0 | 1.99 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.12 Other | | 0.03981 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68612 -380.13804 -380.13804 152.39713 100.88869 205.38084 150.92186 -380.13804 0 68700 -380.14388 -380.14388 -10.566917 12.370558 15.402506 -59.473816 -380.14388 0 68800 -380.14399 -380.14399 1.2117536 0.97125664 -0.29978536 2.9637895 -380.14399 0 68900 -380.144 -380.144 1.0879825 -0.64175375 1.5214652 2.384236 -380.144 0 69000 -380.144 -380.144 -0.029645102 -0.098662173 -0.0240445 0.033771368 -380.144 0 69100 -380.144 -380.144 -8.0401709e-05 -7.2576954e-05 -8.9727149e-05 -7.8901024e-05 -380.144 0 69200 -380.144 -380.144 -7.8848859e-09 -1.130611e-08 -8.7845977e-09 -3.5639505e-09 -380.144 0 69263 -380.144 -380.144 -7.1150922e-09 -9.3617807e-09 -9.2103621e-09 -2.7731339e-09 -380.144 0 Loop time of 0.592454 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.138041042 -380.144001148 -380.144001148 Force two-norm initial, final = 0.422115 1.90116e-11 Force max component initial, final = 0.263586 1.20209e-11 Final line search alpha, max atom move = 1 1.20209e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53062 | 0.53062 | 0.53062 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011784 | 0.011784 | 0.011784 | 0.0 | 1.99 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.12 Other | | 0.04924 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69263 -380.05237 -380.05237 173.37591 124.89991 221.80533 173.42249 -380.05237 0 69300 -380.05834 -380.05834 1.7263847 9.4158106 3.956413 -8.1930695 -380.05834 0 69400 -380.05878 -380.05878 2.0069483 4.539542 2.2158465 -0.7345437 -380.05878 0 69500 -380.05878 -380.05878 -0.44197194 -1.0165775 0.3270071 -0.63634544 -380.05878 0 69600 -380.05878 -380.05878 0.10430097 -0.38132579 0.38593492 0.30829377 -380.05878 0 69700 -380.05878 -380.05878 0.12562107 0.2077504 0.14573094 0.023381857 -380.05878 0 69800 -380.05878 -380.05878 -0.0043132658 -0.010029036 -0.00086124267 -0.0020495187 -380.05878 0 69900 -380.05878 -380.05878 0.00052106858 0.010094189 -0.010381608 0.0018506253 -380.05878 0 70000 -380.05878 -380.05878 -3.4047026e-07 6.3308833e-07 -7.7628023e-07 -8.7821889e-07 -380.05878 0 70100 -380.05878 -380.05878 -3.4113438e-09 -6.1401669e-09 4.6159652e-09 -8.7098295e-09 -380.05878 0 70130 -380.05878 -380.05878 3.7795958e-09 9.984426e-10 5.6950103e-09 4.6453346e-09 -380.05878 0 Loop time of 0.77854 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.052368218 -380.058784538 -380.058784538 Force two-norm initial, final = 0.466355 1.26351e-11 Force max component initial, final = 0.284736 7.31303e-12 Final line search alpha, max atom move = 1 7.31303e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69986 | 0.69986 | 0.69986 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015548 | 0.015548 | 0.015548 | 0.0 | 2.00 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.12 Other | | 0.06202 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70130 -379.96767 -379.96767 199.93235 154.2057 237.79895 207.7924 -379.96767 0 70200 -379.97423 -379.97423 38.001052 30.318793 62.329882 21.35448 -379.97423 0 70300 -379.97453 -379.97453 0.059486801 2.7088583 -2.4005831 -0.12981472 -379.97453 0 70400 -379.97453 -379.97453 0.00013016013 0.00040559887 -6.8890601e-05 5.3772113e-05 -379.97453 0 70500 -379.97453 -379.97453 1.3353468e-07 1.3653636e-07 1.126706e-07 1.5139709e-07 -379.97453 0 70544 -379.97453 -379.97453 5.9238331e-09 2.6803718e-08 -3.5056563e-08 2.6024344e-08 -379.97453 0 Loop time of 0.374852 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.967670035 -379.974529054 -379.974529054 Force two-norm initial, final = 0.52019 8.65642e-11 Force max component initial, final = 0.305354 4.50323e-11 Final line search alpha, max atom move = 1 4.50323e-11 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33769 | 0.33769 | 0.33769 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083418 | 0.0083418 | 0.0083418 | 0.0 | 2.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.13 Other | | 0.02827 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70544 -379.8859 -379.8859 214.30077 157.04073 244.75244 241.10912 -379.8859 0 70600 -379.89284 -379.89284 17.353362 -4.7899014 0.6013945 56.248593 -379.89284 0 70700 -379.89306 -379.89306 -0.38542098 -0.86647635 0.46129279 -0.75107936 -379.89306 0 70800 -379.89307 -379.89307 -0.11699512 0.16022749 -0.50889473 -0.0023181271 -379.89307 0 70900 -379.89307 -379.89307 -0.0064818706 0.017939663 -0.1392035 0.10181822 -379.89307 0 71000 -379.89307 -379.89307 0.024541438 0.022639204 0.011364799 0.03962031 -379.89307 0 71100 -379.89307 -379.89307 0.00013347006 -0.0009605998 0.00079305503 0.00056795495 -379.89307 0 71200 -379.89307 -379.89307 5.9960778e-07 3.4381057e-06 1.0266728e-05 -1.1906011e-05 -379.89307 0 71300 -379.89307 -379.89307 6.4000322e-10 -2.7754425e-08 9.2015893e-09 2.0472845e-08 -379.89307 0 71400 -379.89307 -379.89307 3.3469695e-09 2.9597894e-09 5.3124943e-09 1.7686246e-09 -379.89307 0 71442 -379.89307 -379.89307 1.7520645e-09 1.6082863e-09 -3.2426441e-09 6.8905512e-09 -379.89307 0 Loop time of 0.802288 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.885899206 -379.893067085 -379.893067085 Force two-norm initial, final = 0.553677 1.0178e-11 Force max component initial, final = 0.314388 8.84918e-12 Final line search alpha, max atom move = 1 8.84918e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71706 | 0.71706 | 0.71706 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 2.01 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.13 Other | | 0.06796 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71442 -379.80815 -379.80815 208.15011 138.22798 242.5734 243.64894 -379.80815 0 71500 -379.81481 -379.81481 -3.8072755 -3.3012402 -8.4061934 0.28560705 -379.81481 0 71600 -379.81497 -379.81497 -2.478983 9.9756737 -6.8256152 -10.587007 -379.81497 0 71700 -379.815 -379.815 -1.9567569 -1.2329363 -3.2404691 -1.3968653 -379.815 0 71800 -379.815 -379.815 0.041382243 0.033423492 0.043333267 0.047389971 -379.815 0 71871 -379.815 -379.815 0.0041064443 0.0041224395 0.0044785207 0.0037183726 -379.815 0 Loop time of 0.381819 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808148784 -379.815000021 -379.815000021 Force two-norm initial, final = 0.546662 9.71418e-06 Force max component initial, final = 0.313081 5.75682e-06 Final line search alpha, max atom move = 1 5.75682e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34493 | 0.34493 | 0.34493 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075576 | 0.0075576 | 0.0075576 | 0.0 | 1.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.13 Other | | 0.0287 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71871 -379.73359 -379.73359 203.28901 137.06308 237.76954 235.03442 -379.73359 0 71900 -379.73944 -379.73944 -8.5812087 60.875001 -33.017969 -53.600658 -379.73944 0 72000 -379.73985 -379.73985 -3.4099374 -5.1224301 0.5716901 -5.679072 -379.73985 0 72100 -379.73985 -379.73985 -1.9933406 0.2743346 -0.64436679 -5.6099895 -379.73985 0 72200 -379.73985 -379.73985 -0.93325693 -0.17063488 -1.7149034 -0.91423257 -379.73985 0 72300 -379.73985 -379.73985 0.22027799 0.20999294 0.21035975 0.24048129 -379.73985 0 72400 -379.73985 -379.73985 -0.062460928 -0.10144055 -0.080618338 -0.0053238962 -379.73985 0 72471 -379.73985 -379.73985 0.012437488 0.0096539782 0.031546086 -0.0038875993 -379.73985 0 Loop time of 0.541071 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.733589638 -379.739854155 -379.739854155 Force two-norm initial, final = 0.535768 6.32066e-05 Force max component initial, final = 0.305623 4.05611e-05 Final line search alpha, max atom move = 1 4.05611e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48877 | 0.48877 | 0.48877 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010819 | 0.010819 | 0.010819 | 0.0 | 2.00 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.13 Other | | 0.04066 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2185 ave 2185 max 2185 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72471 -379.66131 -379.66131 218.61219 170.39703 244.85143 240.58809 -379.66131 0 72500 -379.66684 -379.66684 24.733322 75.443579 -19.226324 17.982711 -379.66684 0 72600 -379.66734 -379.66734 3.2894291 3.8706472 2.599525 3.398115 -379.66734 0 72700 -379.66734 -379.66734 0.019090941 -0.09381404 0.16692746 -0.0158406 -379.66734 0 72800 -379.66734 -379.66734 0.00060281094 0.002341822 -0.00064157506 0.00010818584 -379.66734 0 72900 -379.66734 -379.66734 1.8698734e-07 1.1055439e-07 2.2534427e-07 2.2506337e-07 -379.66734 0 72958 -379.66734 -379.66734 -3.3523799e-08 -1.2980506e-08 -3.1447178e-08 -5.6143712e-08 -379.66734 0 Loop time of 0.436413 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.661314361 -379.667342952 -379.667342952 Force two-norm initial, final = 0.560334 8.59745e-11 Force max component initial, final = 0.314811 7.21753e-11 Final line search alpha, max atom move = 1 7.21753e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39461 | 0.39461 | 0.39461 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086417 | 0.0086417 | 0.0086417 | 0.0 | 1.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.12 Other | | 0.03253 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72958 -379.59167 -379.59167 234.61837 201.96874 256.89561 244.99075 -379.59167 0 73000 -379.59729 -379.59729 -8.4973003 -7.4761687 -16.856179 -1.1595535 -379.59729 0 73100 -379.59768 -379.59768 1.3799475 0.49171846 -3.6001851 7.2483089 -379.59768 0 73200 -379.59768 -379.59768 0.039456553 -0.30484439 0.017252157 0.40596189 -379.59768 0 73300 -379.59768 -379.59768 -2.8419944e-05 -2.8805552e-05 2.1388605e-05 -7.7842885e-05 -379.59768 0 73357 -379.59768 -379.59768 4.0257259e-07 6.752341e-06 -5.4154046e-06 -1.2921859e-07 -379.59768 0 Loop time of 0.357244 on 1 procs for 399 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.591671902 -379.597682956 -379.597682956 Force two-norm initial, final = 0.588932 1.11622e-08 Force max component initial, final = 0.330389 8.68734e-09 Final line search alpha, max atom move = 1 8.68734e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32309 | 0.32309 | 0.32309 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071876 | 0.0071876 | 0.0071876 | 0.0 | 2.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.11 Other | | 0.02649 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73357 -379.52536 -379.52536 262.78422 256.97226 270.71819 260.66221 -379.52536 0 73400 -379.53109 -379.53109 -36.853949 11.833775 -38.172016 -84.223605 -379.53109 0 73500 -379.53183 -379.53183 2.5866913 -0.64312272 -1.0522025 9.455399 -379.53183 0 73600 -379.53189 -379.53189 0.85341095 0.8890383 0.95570822 0.71548633 -379.53189 0 73700 -379.53189 -379.53189 0.11262903 0.18738149 -0.30938438 0.45988999 -379.53189 0 73800 -379.53189 -379.53189 0.015045554 0.067175624 -0.045255669 0.023216708 -379.53189 0 73900 -379.53189 -379.53189 0.0027543645 0.0068334894 0.013548589 -0.012118985 -379.53189 0 74000 -379.53189 -379.53189 0.00046816476 -0.00060606335 0.00047542514 0.0015351325 -379.53189 0 74037 -379.53189 -379.53189 -0.00026749014 -0.00081143566 0.00091229479 -0.00090332953 -379.53189 0 Loop time of 0.612616 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.52535738 -379.531891395 -379.531891395 Force two-norm initial, final = 0.644184 2.11668e-06 Force max component initial, final = 0.348275 1.17421e-06 Final line search alpha, max atom move = 1 1.17421e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55224 | 0.55224 | 0.55224 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012377 | 0.012377 | 0.012377 | 0.0 | 2.02 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.12 Other | | 0.04711 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74037 -379.46493 -379.46493 294.80012 315.75361 287.60128 281.04546 -379.46493 0 74100 -379.47236 -379.47236 -60.427797 14.532399 -92.220019 -103.59577 -379.47236 0 74200 -379.47274 -379.47274 2.0449459 4.6629685 0.80892159 0.66294764 -379.47274 0 74300 -379.47274 -379.47274 0.29458686 -0.3064372 0.079824875 1.1103729 -379.47274 0 74400 -379.47274 -379.47274 0.00089543562 0.064454011 -0.011233755 -0.050533949 -379.47274 0 74500 -379.47274 -379.47274 1.4142355e-05 1.2754753e-05 -6.9411186e-05 9.9083499e-05 -379.47274 0 74576 -379.47274 -379.47274 3.2456486e-09 1.6289566e-08 6.2892191e-08 -6.9444812e-08 -379.47274 0 Loop time of 0.4835 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.464933738 -379.472741681 -379.472741681 Force two-norm initial, final = 0.71127 3.3387e-10 Force max component initial, final = 0.406377 1.27611e-10 Final line search alpha, max atom move = 1 1.27611e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43787 | 0.43787 | 0.43787 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095885 | 0.0095885 | 0.0095885 | 0.0 | 1.98 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.12 Other | | 0.03537 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74576 -379.41475 -379.41475 298.00056 332.67887 285.20389 276.11892 -379.41475 0 74600 -379.42034 -379.42034 -191.78166 -225.65195 -159.63017 -190.06287 -379.42034 0 74700 -379.4231 -379.4231 -19.601447 6.075277 -56.411954 -8.467663 -379.4231 0 74800 -379.42317 -379.42317 0.037921119 0.93984418 -0.86163604 0.035555221 -379.42317 0 74900 -379.42317 -379.42317 0.11797512 -0.22815096 0.21400053 0.36807578 -379.42317 0 75000 -379.42317 -379.42317 -0.0014708485 -0.0017328145 -0.0011908746 -0.0014888564 -379.42317 0 75100 -379.42317 -379.42317 -2.1542924e-08 -6.0348415e-08 1.8851584e-07 -1.9279619e-07 -379.42317 0 75184 -379.42317 -379.42317 1.1957709e-08 1.6757922e-08 1.4380706e-08 4.734498e-09 -379.42317 0 Loop time of 0.546551 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.414751856 -379.423173314 -379.423173314 Force two-norm initial, final = 0.717788 3.03735e-11 Force max component initial, final = 0.428409 2.15928e-11 Final line search alpha, max atom move = 1 2.15928e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49132 | 0.49132 | 0.49132 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010956 | 0.010956 | 0.010956 | 0.0 | 2.00 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.14 Other | | 0.04341 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75184 -379.37541 -379.37541 279.56932 331.62467 272.56698 234.51632 -379.37541 0 75200 -379.38085 -379.38085 69.908069 157.36551 -67.489024 119.84772 -379.38085 0 75300 -379.38263 -379.38263 6.0864121 9.3134518 12.085972 -3.1401877 -379.38263 0 75400 -379.3827 -379.3827 -1.1306091 1.3989032 1.0830736 -5.8738041 -379.3827 0 75500 -379.3827 -379.3827 0.022450308 0.62801477 -0.60839004 0.047726187 -379.3827 0 75600 -379.3827 -379.3827 0.00024172925 0.00081235314 -0.0013251199 0.0012379545 -379.3827 0 75700 -379.3827 -379.3827 -3.1195573e-08 9.7472407e-08 -1.7385207e-07 -1.7207062e-08 -379.3827 0 75721 -379.3827 -379.3827 -7.7525366e-07 -3.4321707e-07 -1.3082495e-06 -6.7429444e-07 -379.3827 0 Loop time of 0.478961 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.375409903 -379.382704577 -379.382704577 Force two-norm initial, final = 0.680699 2.05183e-09 Force max component initial, final = 0.427325 1.6868e-09 Final line search alpha, max atom move = 1 1.6868e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43367 | 0.43367 | 0.43367 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093148 | 0.0093148 | 0.0093148 | 0.0 | 1.94 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.12 Other | | 0.03527 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 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: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75721 -379.34323 -379.34323 250.96344 318.56398 254.36924 179.95708 -379.34323 0 75800 -379.34865 -379.34865 -35.899968 -48.334632 -15.905805 -43.459466 -379.34865 0 75900 -379.34885 -379.34885 -0.61283107 -0.61531978 2.7503429 -3.9735163 -379.34885 0 76000 -379.34886 -379.34886 -0.28249251 1.5522192 -1.3709019 -1.0287948 -379.34886 0 76100 -379.34886 -379.34886 -0.017420461 -0.099665206 -0.027190604 0.074594426 -379.34886 0 76174 -379.34886 -379.34886 -0.0038113896 -0.010202355 0.0019945128 -0.0032263267 -379.34886 0 Loop time of 0.408657 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.343228868 -379.348857953 -379.348857953 Force two-norm initial, final = 0.625792 2.33556e-05 Force max component initial, final = 0.410685 1.31546e-05 Final line search alpha, max atom move = 1 1.31546e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36916 | 0.36916 | 0.36916 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081587 | 0.0081587 | 0.0081587 | 0.0 | 2.00 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03077 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2165 ave 2165 max 2165 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: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76174 -379.3144 -379.3144 224.59376 300.79248 236.02612 136.96269 -379.3144 0 76200 -379.31862 -379.31862 58.791806 48.028073 32.81406 95.533285 -379.31862 0 76300 -379.31902 -379.31902 57.025044 81.790645 76.67694 12.607547 -379.31902 0 76400 -379.31905 -379.31905 -1.8434103 -3.1107722 -1.6444203 -0.77503843 -379.31905 0 76500 -379.31906 -379.31906 -0.58573964 -1.2997466 -0.32453993 -0.13293239 -379.31906 0 76600 -379.31906 -379.31906 0.2329182 0.64431247 0.019466219 0.034975901 -379.31906 0 76627 -379.31906 -379.31906 -0.019070462 0.0013490133 -0.0099934718 -0.048566929 -379.31906 0 Loop time of 0.411126 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.314402818 -379.319056089 -379.319056089 Force two-norm initial, final = 0.57588 7.48806e-05 Force max component initial, final = 0.38787 6.26273e-05 Final line search alpha, max atom move = 1 6.26273e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37111 | 0.37111 | 0.37111 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082784 | 0.0082784 | 0.0082784 | 0.0 | 2.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.14 Other | | 0.03105 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76627 -379.28771 -379.28771 222.29516 317.00562 221.75296 128.12688 -379.28771 0 76700 -379.29189 -379.29189 1.9355883 -4.5282462 15.703497 -5.368486 -379.29189 0 76800 -379.29197 -379.29197 -0.74721837 -2.6929945 1.120078 -0.6687386 -379.29197 0 76900 -379.29197 -379.29197 0.2323154 0.2832812 0.16567602 0.24798898 -379.29197 0 77000 -379.29197 -379.29197 -0.26597224 -0.32024739 -0.32807403 -0.14959529 -379.29197 0 77100 -379.29197 -379.29197 -0.0011505351 0.0025341454 -0.0035572741 -0.0024284766 -379.29197 0 77200 -379.29197 -379.29197 -4.8602345e-05 -0.00017559192 -0.00010195992 0.00013174481 -379.29197 0 77300 -379.29197 -379.29197 -2.9773608e-07 9.6314673e-07 -4.1840589e-07 -1.4379491e-06 -379.29197 0 77400 -379.29197 -379.29197 -1.0756154e-08 -3.4820374e-09 -1.0422819e-08 -1.8363605e-08 -379.29197 0 77433 -379.29197 -379.29197 4.6398063e-09 7.9347504e-10 2.903188e-09 1.0222756e-08 -379.29197 0 Loop time of 0.734143 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.287713775 -379.291967412 -379.291967412 Force two-norm initial, final = 0.575998 1.45392e-11 Force max component initial, final = 0.408841 1.31847e-11 Final line search alpha, max atom move = 1 1.31847e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66243 | 0.66243 | 0.66243 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014701 | 0.014701 | 0.014701 | 0.0 | 2.00 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.12 Other | | 0.05589 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77433 -379.26299 -379.26299 233.89199 353.5366 215.02589 133.11347 -379.26299 0 77500 -379.26705 -379.26705 10.66097 13.589458 10.242032 8.1514189 -379.26705 0 77600 -379.2671 -379.2671 -0.42618985 -0.15841692 -1.984824 0.86467134 -379.2671 0 77700 -379.2671 -379.2671 -0.11915985 -0.095003592 -0.14984045 -0.11263549 -379.2671 0 77800 -379.2671 -379.2671 -1.3169949e-08 -9.53669e-08 -9.1143935e-08 1.4700099e-07 -379.2671 0 77900 -379.2671 -379.2671 1.1021e-09 -1.4953032e-09 5.4533968e-10 4.2562635e-09 -379.2671 0 77958 -379.2671 -379.2671 1.2414468e-08 4.6322946e-09 1.0591412e-08 2.2019697e-08 -379.2671 0 Loop time of 0.473 on 1 procs for 525 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.262994297 -379.267103839 -379.267103839 Force two-norm initial, final = 0.607654 3.21726e-11 Force max component initial, final = 0.456019 2.84048e-11 Final line search alpha, max atom move = 1 2.84048e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42622 | 0.42622 | 0.42622 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096831 | 0.0096831 | 0.0096831 | 0.0 | 2.05 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.12 Other | | 0.03643 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77958 -379.24028 -379.24028 250.19734 381.72451 221.66366 147.20386 -379.24028 0 78000 -379.24412 -379.24412 -9.4740243 -5.1581033 11.82954 -35.09351 -379.24412 0 78100 -379.24435 -379.24435 -24.067476 -33.390261 -6.1566276 -32.65554 -379.24435 0 78200 -379.24437 -379.24437 0.67988836 0.19375813 1.0922736 0.75363336 -379.24437 0 78300 -379.24437 -379.24437 -0.06034627 -0.061329688 -0.04360333 -0.076105793 -379.24437 0 78400 -379.24437 -379.24437 -8.5658707e-06 -8.0309502e-06 -1.3128644e-05 -4.5380177e-06 -379.24437 0 78442 -379.24437 -379.24437 -1.7817112e-08 2.4408553e-08 -4.0086108e-08 -3.777378e-08 -379.24437 0 Loop time of 0.437885 on 1 procs for 484 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.240279629 -379.244369893 -379.244369893 Force two-norm initial, final = 0.644494 1.03091e-10 Force max component initial, final = 0.492457 5.17317e-11 Final line search alpha, max atom move = 1 5.17317e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39611 | 0.39611 | 0.39611 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008697 | 0.008697 | 0.008697 | 0.0 | 1.99 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.11 Other | | 0.03247 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78442 -379.21975 -379.21975 281.20449 438.34685 236.89591 168.37071 -379.21975 0 78500 -379.22383 -379.22383 -3.5999391 10.050892 -17.818528 -3.0321804 -379.22383 0 78600 -379.22392 -379.22392 0.24681866 0.028943648 1.5558373 -0.84432491 -379.22392 0 78700 -379.22392 -379.22392 0.013218909 0.012477081 0.013356504 0.013823141 -379.22392 0 78797 -379.22392 -379.22392 0.0003101471 0.00032376991 0.00028984495 0.00031682642 -379.22392 0 Loop time of 0.332498 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.219753797 -379.223923303 -379.223923303 Force two-norm initial, final = 0.718028 1.29344e-06 Force max component initial, final = 0.565613 4.17741e-07 Final line search alpha, max atom move = 1 4.17741e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30052 | 0.30052 | 0.30052 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067067 | 0.0067067 | 0.0067067 | 0.0 | 2.02 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.12 Other | | 0.02483 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78797 -379.20125 -379.20125 298.42415 490.04711 233.50233 171.723 -379.20125 0 78800 -379.2017 -379.2017 476.16625 446.47653 503.55325 478.46898 -379.2017 0 78900 -379.20508 -379.20508 -24.619474 -25.429674 -10.984538 -37.444212 -379.20508 0 79000 -379.2051 -379.2051 0.57723385 0.77117858 0.82106414 0.13945884 -379.2051 0 79100 -379.2051 -379.2051 -0.0042949049 -0.024861793 0.0081774929 0.0037995858 -379.2051 0 79200 -379.2051 -379.2051 -1.492817e-06 -8.2899571e-06 1.8718159e-06 1.9396903e-06 -379.2051 0 79274 -379.2051 -379.2051 9.4369458e-09 2.1532078e-08 1.298581e-08 -6.2070507e-09 -379.2051 0 Loop time of 0.42907 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.20124647 -379.205101921 -379.205101921 Force two-norm initial, final = 0.770736 3.52395e-11 Force max component initial, final = 0.632473 2.77865e-11 Final line search alpha, max atom move = 1 2.77865e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38653 | 0.38653 | 0.38653 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089269 | 0.0089269 | 0.0089269 | 0.0 | 2.08 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.12 Other | | 0.033 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79274 -379.18236 -379.18236 288.26576 497.86642 218.21954 148.71131 -379.18236 0 79300 -379.18548 -379.18548 -1.8448349 65.167047 -32.556848 -38.144703 -379.18548 0 79400 -379.18574 -379.18574 0.62739746 0.14588175 2.5047228 -0.76841221 -379.18574 0 79500 -379.18575 -379.18575 0.05956359 -0.1497419 0.13919676 0.18923591 -379.18575 0 79600 -379.18575 -379.18575 0.033946846 0.071003412 0.012254142 0.018582985 -379.18575 0 79700 -379.18575 -379.18575 6.6545795e-06 6.8137008e-06 5.5204298e-06 7.629608e-06 -379.18575 0 79776 -379.18575 -379.18575 -3.0069757e-08 -3.7351134e-08 -2.8920142e-08 -2.3937995e-08 -379.18575 0 Loop time of 0.448223 on 1 procs for 502 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.182361308 -379.185751399 -379.185751399 Force two-norm initial, final = 0.761991 7.57303e-11 Force max component initial, final = 0.642715 4.82094e-11 Final line search alpha, max atom move = 1 4.82094e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40425 | 0.40425 | 0.40425 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092771 | 0.0092771 | 0.0092771 | 0.0 | 2.07 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.12 Other | | 0.03405 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79776 -379.16092 -379.16092 265.50469 483.07871 198.73205 114.70329 -379.16092 0 79800 -379.16376 -379.16376 16.692917 16.951485 21.688923 11.438342 -379.16376 0 79900 -379.16402 -379.16402 -0.81156937 9.2129951 -4.4749744 -7.1727288 -379.16402 0 80000 -379.16403 -379.16403 0.31119868 0.29470223 0.36340864 0.27548518 -379.16403 0 80100 -379.16403 -379.16403 0.11875321 0.16900583 0.13928273 0.047971088 -379.16403 0 80200 -379.16403 -379.16403 -0.0034943095 -0.0062432752 -0.0056384769 0.0013988237 -379.16403 0 80300 -379.16403 -379.16403 1.06943e-06 9.4983605e-07 1.3811667e-06 8.7728721e-07 -379.16403 0 80400 -379.16403 -379.16403 -5.1288869e-08 -1.1931944e-07 -7.4409519e-08 3.9862358e-08 -379.16403 0 80478 -379.16403 -379.16403 2.6430037e-09 4.2882348e-10 8.4206793e-09 -9.2049177e-10 -379.16403 0 Loop time of 0.630104 on 1 procs for 702 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.160915513 -379.164025204 -379.164025204 Force two-norm initial, final = 0.725139 1.19261e-11 Force max component initial, final = 0.623751 1.08761e-11 Final line search alpha, max atom move = 1 1.08761e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56672 | 0.56672 | 0.56672 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013093 | 0.013093 | 0.013093 | 0.0 | 2.08 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.12 Other | | 0.04941 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80478 -379.13566 -379.13566 243.8633 470.06116 181.88173 79.647013 -379.13566 0 80500 -379.13834 -379.13834 -135.3514 -184.5309 -21.853619 -199.66966 -379.13834 0 80600 -379.13862 -379.13862 7.3204426 9.5293406 15.274785 -2.8427979 -379.13862 0 80700 -379.13863 -379.13863 0.28909893 1.3876798 -0.78761968 0.26723664 -379.13863 0 80800 -379.13863 -379.13863 0.059293963 0.081492134 0.14579815 -0.049408401 -379.13863 0 80900 -379.13863 -379.13863 6.4038892e-05 7.1371767e-05 -4.6772329e-06 0.00012542214 -379.13863 0 81000 -379.13863 -379.13863 1.6315546e-07 1.3625351e-07 5.8853986e-08 2.9435889e-07 -379.13863 0 81049 -379.13863 -379.13863 4.2395376e-09 3.3490023e-09 1.9676522e-09 7.4019582e-09 -379.13863 0 Loop time of 0.502968 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.135664984 -379.138629952 -379.138629952 Force two-norm initial, final = 0.693788 2.01879e-11 Force max component initial, final = 0.607033 9.56115e-12 Final line search alpha, max atom move = 1 9.56115e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45253 | 0.45253 | 0.45253 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010294 | 0.010294 | 0.010294 | 0.0 | 2.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.03944 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81049 -379.10577 -379.10577 226.59875 463.7959 168.15076 47.849602 -379.10577 0 81100 -379.10861 -379.10861 -56.110377 -35.906428 -71.823545 -60.601159 -379.10861 0 81200 -379.10874 -379.10874 -2.0545297 -1.8088194 -1.5975473 -2.7572224 -379.10874 0 81300 -379.10875 -379.10875 -0.22937836 -0.45659413 0.5446475 -0.77618846 -379.10875 0 81400 -379.10875 -379.10875 -0.030868514 -0.056131534 0.10096414 -0.13743815 -379.10875 0 81500 -379.10875 -379.10875 0.00016330161 0.0001948124 4.3549422e-05 0.00025154301 -379.10875 0 81600 -379.10875 -379.10875 3.8496243e-07 1.5389908e-06 -7.1655126e-07 3.3244773e-07 -379.10875 0 81616 -379.10875 -379.10875 3.2312713e-06 5.7818838e-06 4.3575035e-06 -4.4557352e-07 -379.10875 0 Loop time of 0.502107 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.105768452 -379.108746183 -379.108746183 Force two-norm initial, final = 0.67514 9.41421e-09 Force max component initial, final = 0.598996 7.46445e-09 Final line search alpha, max atom move = 1 7.46445e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44905 | 0.44905 | 0.44905 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013598 | 0.013598 | 0.013598 | 0.0 | 2.71 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.12 Other | | 0.03873 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81616 -379.07091 -379.07091 218.95757 479.49048 154.30516 23.077065 -379.07091 0 81700 -379.07393 -379.07393 -3.821545 -4.278195 -2.6843782 -4.5020619 -379.07393 0 81800 -379.07403 -379.07403 -0.2193503 -1.8901872 -0.087079434 1.3192158 -379.07403 0 81900 -379.07403 -379.07403 0.24527113 0.29572928 0.26142274 0.17866137 -379.07403 0 82000 -379.07403 -379.07403 -0.047211366 -0.061934252 -0.068031406 -0.011668439 -379.07403 0 82100 -379.07403 -379.07403 -0.00013345239 -0.00011125897 -0.00011068004 -0.00017841817 -379.07403 0 82169 -379.07403 -379.07403 3.1225529e-07 2.7450896e-07 3.1795738e-07 3.4429952e-07 -379.07403 0 Loop time of 0.483515 on 1 procs for 553 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.070907037 -379.074026752 -379.074026752 Force two-norm initial, final = 0.685508 8.98951e-10 Force max component initial, final = 0.619278 4.44809e-10 Final line search alpha, max atom move = 1 4.44809e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43621 | 0.43621 | 0.43621 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097935 | 0.0097935 | 0.0097935 | 0.0 | 2.03 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.12 Other | | 0.03683 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82169 -379.03059 -379.03059 233.51925 544.23161 135.39539 20.930744 -379.03059 0 82200 -379.03337 -379.03337 -131.38043 -142.54339 -118.85727 -132.74064 -379.03337 0 82300 -379.03373 -379.03373 -12.508009 -17.38331 -7.2420896 -12.898627 -379.03373 0 82400 -379.03375 -379.03375 -0.049590427 -0.018433481 2.0816957 -2.2120335 -379.03375 0 82500 -379.03375 -379.03375 -0.015379389 -0.017474605 -0.01525619 -0.013407371 -379.03375 0 82600 -379.03375 -379.03375 0.00012050095 0.0001710553 9.3765892e-05 9.6681664e-05 -379.03375 0 82700 -379.03375 -379.03375 1.1330157e-08 3.1051917e-09 1.4242847e-08 1.6642431e-08 -379.03375 0 82783 -379.03375 -379.03375 4.3389803e-09 6.9347691e-09 1.1517407e-08 -5.4352352e-09 -379.03375 0 Loop time of 0.548473 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.030592048 -379.033748936 -379.033748936 Force two-norm initial, final = 0.75532 1.88968e-11 Force max component initial, final = 0.702872 1.48772e-11 Final line search alpha, max atom move = 1 1.48772e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49424 | 0.49424 | 0.49424 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01126 | 0.01126 | 0.01126 | 0.0 | 2.05 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.12 Other | | 0.04219 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82783 -378.98339 -378.98339 232.11981 570.67745 106.57137 19.110597 -378.98339 0 82800 -378.98604 -378.98604 6.4434753 18.557859 -1.5042152 2.2767818 -378.98604 0 82900 -378.98663 -378.98663 1.0519215 -0.0042428125 2.8280856 0.33192158 -378.98663 0 83000 -378.98663 -378.98663 0.051711757 0.039429089 0.082667739 0.033038442 -378.98663 0 83070 -378.98663 -378.98663 -0.0049271207 -0.0034243228 -0.008324388 -0.0030326512 -378.98663 0 Loop time of 0.250849 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.983385867 -378.98663041 -378.98663041 Force two-norm initial, final = 0.779315 1.23645e-05 Force max component initial, final = 0.737018 1.07528e-05 Final line search alpha, max atom move = 1 1.07528e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22612 | 0.22612 | 0.22612 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050764 | 0.0050764 | 0.0050764 | 0.0 | 2.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.12 Other | | 0.01931 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83070 -378.92774 -378.92774 227.28706 589.95426 78.275233 13.631695 -378.92774 0 83100 -378.9306 -378.9306 -30.433978 -12.987173 -22.7078 -55.606959 -378.9306 0 83200 -378.93098 -378.93098 3.1316624 3.9298387 3.1996768 2.2654716 -378.93098 0 83300 -378.93098 -378.93098 -0.51243309 -0.20516658 -1.0755804 -0.25655234 -378.93098 0 83400 -378.93098 -378.93098 -0.9651656 -1.2128915 -0.65670364 -1.0259017 -378.93098 0 83500 -378.93098 -378.93098 -0.047268332 -0.18339464 0.035219589 0.006370056 -378.93098 0 83600 -378.93098 -378.93098 -0.0037200714 -0.0027349404 -0.0048266246 -0.0035986493 -378.93098 0 83700 -378.93098 -378.93098 -0.00015079999 0.00025795211 -0.00051790139 -0.00019245069 -378.93098 0 83800 -378.93098 -378.93098 -1.9296805e-07 1.2740296e-05 -4.2621477e-06 -9.0570527e-06 -378.93098 0 83887 -378.93098 -378.93098 1.3127449e-08 -1.999577e-08 8.0807409e-09 5.1297376e-08 -378.93098 0 Loop time of 0.734988 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.927737168 -378.930984317 -378.930984317 Force two-norm initial, final = 0.796964 8.00049e-11 Force max component initial, final = 0.7619 6.62744e-11 Final line search alpha, max atom move = 1 6.62744e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66169 | 0.66169 | 0.66169 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 2.05 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.12 Other | | 0.05716 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83887 -378.86171 -378.86171 234.28049 635.6749 63.583627 3.582946 -378.86171 0 83900 -378.86426 -378.86426 -6.6986611 -32.321272 11.238244 0.98704498 -378.86426 0 84000 -378.86492 -378.86492 -3.6733557 -4.1346595 -13.425655 6.5402471 -378.86492 0 84100 -378.86493 -378.86493 0.071813318 0.037601398 0.28111429 -0.10327574 -378.86493 0 84200 -378.86493 -378.86493 0.0011035235 0.0084644228 -0.0020998174 -0.0030540348 -378.86493 0 84300 -378.86493 -378.86493 -2.8383889e-05 -9.6459959e-05 2.1449838e-05 -1.0141545e-05 -378.86493 0 84397 -378.86493 -378.86493 9.8753931e-09 1.353185e-08 8.6711973e-09 7.4231322e-09 -378.86493 0 Loop time of 0.450651 on 1 procs for 510 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.861709846 -378.864927713 -378.864927713 Force two-norm initial, final = 0.851112 2.77355e-11 Force max component initial, final = 0.82094 1.74643e-11 Final line search alpha, max atom move = 1 1.74643e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40614 | 0.40614 | 0.40614 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093334 | 0.0093334 | 0.0093334 | 0.0 | 2.07 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.12 Other | | 0.03458 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84397 -378.78358 -378.78358 236.41479 665.36086 58.580612 -14.697111 -378.78358 0 84400 -378.78406 -378.78406 327.12567 462.10974 225.83842 293.42885 -378.78406 0 84500 -378.78678 -378.78678 56.147069 78.761556 41.935891 47.74376 -378.78678 0 84600 -378.78683 -378.78683 2.6829854 1.4524664 6.4422584 0.15423148 -378.78683 0 84700 -378.78684 -378.78684 0.81961612 0.588303 0.82921207 1.0413333 -378.78684 0 84800 -378.78684 -378.78684 -0.10066428 -0.22820862 -0.090408209 0.016623981 -378.78684 0 84900 -378.78684 -378.78684 0.032949137 0.022683632 0.059134328 0.017029451 -378.78684 0 84977 -378.78684 -378.78684 -0.00088940147 0.0002228787 -0.0019209597 -0.00097012345 -378.78684 0 Loop time of 0.52197 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.783583448 -378.786838094 -378.786838094 Force two-norm initial, final = 0.887822 2.80122e-06 Force max component initial, final = 0.859296 2.48153e-06 Final line search alpha, max atom move = 1 2.48153e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47003 | 0.47003 | 0.47003 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010609 | 0.010609 | 0.010609 | 0.0 | 2.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.13 Other | | 0.04054 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84977 -378.69191 -378.69191 227.46835 681.7037 56.996259 -56.294901 -378.69191 0 85000 -378.69486 -378.69486 -69.41253 -167.54299 -130.53356 89.838959 -378.69486 0 85100 -378.69536 -378.69536 0.65081867 -1.1478728 2.7513097 0.34901911 -378.69536 0 85200 -378.69537 -378.69537 -0.14092778 0.016584703 -0.24624912 -0.19311892 -378.69537 0 85300 -378.69537 -378.69537 -0.25154054 -0.10103931 -0.36545878 -0.28812355 -378.69537 0 85377 -378.69537 -378.69537 -0.00053795883 -0.00049030968 -0.00055894882 -0.00056461799 -378.69537 0 Loop time of 0.35681 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.691913687 -378.695369526 -378.695369526 Force two-norm initial, final = 0.911001 1.40579e-06 Force max component initial, final = 0.880419 7.29568e-07 Final line search alpha, max atom move = 1 7.29568e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32184 | 0.32184 | 0.32184 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072944 | 0.0072944 | 0.0072944 | 0.0 | 2.04 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.11 Other | | 0.02715 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85377 -378.58493 -378.58493 249.89451 772.83051 63.224047 -86.371034 -378.58493 0 85400 -378.5881 -378.5881 -8.9010009 -8.1937211 -14.238803 -4.2704788 -378.5881 0 85500 -378.58868 -378.58868 3.676005 1.1285027 4.8522636 5.0472487 -378.58868 0 85600 -378.58868 -378.58868 -0.56590392 -0.55234321 -0.53595742 -0.60941113 -378.58868 0 85700 -378.58868 -378.58868 -0.0049951507 -0.0070155702 -0.0087295337 0.00075965178 -378.58868 0 85800 -378.58868 -378.58868 4.438591e-07 5.3526464e-06 -9.5840903e-06 5.5630212e-06 -378.58868 0 85896 -378.58868 -378.58868 -3.7281865e-09 -2.4750421e-09 -5.3576211e-09 -3.3518962e-09 -378.58868 0 Loop time of 0.470933 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.584931566 -378.588684297 -378.588684297 Force two-norm initial, final = 1.02941 1.13879e-11 Force max component initial, final = 0.998072 6.92044e-12 Final line search alpha, max atom move = 1 6.92044e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42536 | 0.42536 | 0.42536 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094368 | 0.0094368 | 0.0094368 | 0.0 | 2.00 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.12 Other | | 0.03543 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 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: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85896 -378.46042 -378.46042 289.60377 896.15607 73.752703 -101.09748 -378.46042 0 85900 -378.46147 -378.46147 -191.58154 289.99939 -439.43988 -425.30413 -378.46147 0 86000 -378.46445 -378.46445 -11.9887 2.38048 -13.584939 -24.761642 -378.46445 0 86100 -378.46449 -378.46449 1.2367163 0.3637868 2.4373036 0.90905839 -378.46449 0 86200 -378.46449 -378.46449 0.025092012 -0.16685244 -0.18574086 0.42786933 -378.46449 0 86300 -378.46449 -378.46449 0.0012303159 0.01760258 0.010044905 -0.023956538 -378.46449 0 86389 -378.46449 -378.46449 -2.4693591e-05 -3.7783761e-05 1.4067692e-05 -5.0364705e-05 -378.46449 0 Loop time of 0.435147 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.460415215 -378.464488516 -378.464488516 Force two-norm initial, final = 1.18762 1.70546e-07 Force max component initial, final = 1.1573 6.5086e-08 Final line search alpha, max atom move = 1 6.5086e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39198 | 0.39198 | 0.39198 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008996 | 0.008996 | 0.008996 | 0.0 | 2.07 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.16 Other | | 0.03341 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86389 -378.31615 -378.31615 320.32135 994.38527 78.028883 -111.4501 -378.31615 0 86400 -378.3196 -378.3196 -21.214769 -16.417049 -47.244951 0.017692638 -378.3196 0 86500 -378.32062 -378.32062 -0.30323787 -0.91628715 0.84462192 -0.83804839 -378.32062 0 86600 -378.32065 -378.32065 1.3504206 0.89892828 1.4101537 1.7421799 -378.32065 0 86700 -378.32065 -378.32065 0.20987654 0.48862432 0.051606511 0.08939878 -378.32065 0 86800 -378.32065 -378.32065 -0.14850446 -0.24352595 0.3059327 -0.50792014 -378.32065 0 86900 -378.32065 -378.32065 0.0074523416 0.0053137154 0.059724381 -0.042681072 -378.32065 0 87000 -378.32065 -378.32065 0.024944909 -0.016843327 0.087890022 0.0037880323 -378.32065 0 87100 -378.32065 -378.32065 -0.0010964842 -0.0011594744 -0.00010770777 -0.0020222704 -378.32065 0 87192 -378.32065 -378.32065 -1.037431e-05 -1.3864798e-05 -9.6566106e-06 -7.6015202e-06 -378.32065 0 Loop time of 0.714927 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.316147286 -378.32064708 -378.32064708 Force two-norm initial, final = 1.31383 2.53303e-08 Force max component initial, final = 1.28415 1.78873e-08 Final line search alpha, max atom move = 1 1.78873e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6445 | 0.6445 | 0.6445 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 2.05 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.12 Other | | 0.05479 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87192 -378.1497 -378.1497 345.53432 1065.5034 80.53169 -109.43211 -378.1497 0 87200 -378.15302 -378.15302 -44.699843 -182.58805 201.69353 -153.20501 -378.15302 0 87300 -378.15502 -378.15502 -26.211747 -9.0764781 -12.593948 -56.964814 -378.15502 0 87400 -378.15511 -378.15511 -4.5359888 -2.6029476 -7.0159633 -3.9890555 -378.15511 0 87500 -378.15511 -378.15511 -0.038659033 -0.038319134 -0.04331702 -0.034340946 -378.15511 0 87600 -378.15511 -378.15511 6.0797036e-06 -0.00012159205 4.8652869e-05 9.1178292e-05 -378.15511 0 87639 -378.15511 -378.15511 -1.0397816e-08 7.0836313e-08 -2.9641745e-07 1.9438769e-07 -378.15511 0 Loop time of 0.406933 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.149699593 -378.155111652 -378.155111652 Force two-norm initial, final = 1.40396 4.79142e-10 Force max component initial, final = 1.37604 3.82961e-10 Final line search alpha, max atom move = 1 3.82961e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36634 | 0.36634 | 0.36634 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083916 | 0.0083916 | 0.0083916 | 0.0 | 2.06 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.13 Other | | 0.03159 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87639 -377.96001 -377.96001 373.52069 1139.4754 83.294005 -102.20731 -377.96001 0 87700 -377.96921 -377.96921 -83.743629 -249.35196 11.540447 -13.419379 -377.96921 0 87800 -377.97074 -377.97074 -7.0082974 19.180121 -2.8135425 -37.391471 -377.97074 0 87900 -377.97094 -377.97094 1.1048906 0.12821599 4.6375756 -1.4511199 -377.97094 0 88000 -377.97097 -377.97097 -0.49701941 -3.6152197 0.40230945 1.721852 -377.97097 0 88100 -377.97097 -377.97097 -0.35056778 -0.35691762 0.064973699 -0.7597594 -377.97097 0 88200 -377.97097 -377.97097 -0.062976773 -0.06807896 -0.067683785 -0.053167573 -377.97097 0 88300 -377.97097 -377.97097 -0.039753336 -0.0031668986 -0.1329331 0.016839993 -377.97097 0 88331 -377.97097 -377.97097 0.014051207 -0.011297694 0.066124308 -0.012672994 -377.97097 0 Loop time of 0.608081 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.960008912 -377.970969399 -377.970969399 Force two-norm initial, final = 1.49802 9.91213e-05 Force max component initial, final = 1.47165 8.54591e-05 Final line search alpha, max atom move = 1 8.54591e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54805 | 0.54805 | 0.54805 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012404 | 0.012404 | 0.012404 | 0.0 | 2.04 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.13 Other | | 0.04674 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2226 ave 2226 max 2226 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: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88331 -377.76451 -377.76451 381.39182 1154.1861 74.680019 -84.690716 -377.76451 0 88400 -377.78694 -377.78694 25.638003 5.1839763 97.38524 -25.655207 -377.78694 0 88500 -377.79164 -377.79164 15.45497 16.424271 27.828502 2.112138 -377.79164 0 88600 -377.79174 -377.79174 4.1390586 5.8726685 3.818457 2.7260502 -377.79174 0 88700 -377.79175 -377.79175 3.0286242 6.0308849 1.2318862 1.8231015 -377.79175 0 88800 -377.79176 -377.79176 -0.047990751 -1.5655219 1.3028814 0.11866831 -377.79176 0 88900 -377.79176 -377.79176 0.75010597 0.33112519 0.77226658 1.1469261 -377.79176 0 89000 -377.79176 -377.79176 -0.0010883671 -0.14508491 0.16545074 -0.023630929 -377.79176 0 89100 -377.79176 -377.79176 -5.1643715e-05 0.0048187159 -0.0068153357 0.0018416888 -377.79176 0 89200 -377.79176 -377.79176 5.5154569e-07 -7.8907328e-06 1.1452994e-06 8.4000704e-06 -377.79176 0 89235 -377.79176 -377.79176 1.3617342e-08 -1.7743214e-08 6.4915138e-08 -6.3198976e-09 -377.79176 0 Loop time of 0.812836 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.764509061 -377.791756634 -377.791756634 Force two-norm initial, final = 1.52047 2.62416e-10 Force max component initial, final = 1.49108 8.39065e-11 Final line search alpha, max atom move = 1 8.39065e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73275 | 0.73275 | 0.73275 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.06 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.13 Other | | 0.06214 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89235 -377.60253 -377.60253 369.75894 1121.2555 78.511711 -90.490408 -377.60253 0 89300 -377.62515 -377.62515 47.316635 5.0296582 -43.109479 180.02973 -377.62515 0 89400 -377.64236 -377.64236 -90.009932 -195.45348 252.78004 -327.35636 -377.64236 0 89500 -377.65234 -377.65234 35.923181 -48.781755 -52.12465 208.67595 -377.65234 0 89600 -377.65335 -377.65335 -0.39508961 -0.92106607 0.29080084 -0.55500359 -377.65335 0 89700 -377.65335 -377.65335 -0.031326081 -0.0052202328 -0.034232145 -0.054525866 -377.65335 0 89800 -377.65335 -377.65335 1.2734245e-06 -0.00013209825 5.1116391e-05 8.4802131e-05 -377.65335 0 89900 -377.65335 -377.65335 -3.2564907e-06 -3.47634e-06 -5.1668092e-06 -1.1263229e-06 -377.65335 0 90000 -377.65335 -377.65335 -3.9922474e-08 -2.006165e-07 3.0376023e-07 -2.2291115e-07 -377.65335 0 90055 -377.65335 -377.65335 -2.1127104e-08 -2.2685102e-08 -5.4947424e-09 -3.5201467e-08 -377.65335 0 Loop time of 0.737583 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.602526111 -377.653349959 -377.653349959 Force two-norm initial, final = 1.49236 7.18654e-11 Force max component initial, final = 1.44897 4.55403e-11 Final line search alpha, max atom move = 1 4.55403e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66387 | 0.66387 | 0.66387 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015547 | 0.015547 | 0.015547 | 0.0 | 2.11 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.12 Other | | 0.0571 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 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: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90055 -377.49973 -377.49973 358.68986 1040.1756 95.933543 -60.03952 -377.49973 0 90100 -377.52193 -377.52193 -68.369178 -45.713517 -31.153574 -128.24044 -377.52193 0 90200 -377.52654 -377.52654 0.14716203 5.0145801 -11.569778 6.9966841 -377.52654 0 90300 -377.52694 -377.52694 -29.839264 -35.011317 -29.45993 -25.046545 -377.52694 0 90400 -377.52695 -377.52695 0.014160801 -0.1861381 0.17316584 0.055454662 -377.52695 0 90500 -377.52695 -377.52695 9.9817201e-05 0.00014802346 5.2731418e-05 9.8696725e-05 -377.52695 0 90502 -377.52695 -377.52695 -6.813071e-05 -0.00087339422 -0.0003159475 0.00098494959 -377.52695 0 Loop time of 0.414616 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.499733504 -377.526949683 -377.526949683 Force two-norm initial, final = 1.40755 1.76185e-06 Force max component initial, final = 1.34044 1.26953e-06 Final line search alpha, max atom move = 1 1.26953e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37518 | 0.37518 | 0.37518 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081444 | 0.0081444 | 0.0081444 | 0.0 | 1.96 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.12 Other | | 0.0307 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90502 -377.38558 -377.38558 319.85788 931.3244 84.230285 -55.981039 -377.38558 0 90600 -377.41363 -377.41363 18.486116 34.836149 14.608611 6.013587 -377.41363 0 90700 -377.41636 -377.41636 -1.7593382 36.136851 -62.612724 21.197859 -377.41636 0 90800 -377.41655 -377.41655 -0.65890097 -0.4205803 -0.038689117 -1.5174335 -377.41655 0 90900 -377.41658 -377.41658 2.367829 -1.0174469 5.7677959 2.353138 -377.41658 0 91000 -377.41658 -377.41658 0.23247485 0.44666975 -0.25219685 0.50295164 -377.41658 0 91100 -377.41659 -377.41659 0.46935508 0.12155889 0.33542654 0.95107982 -377.41659 0 91200 -377.41659 -377.41659 0.32814858 -0.078591041 0.48012764 0.58290913 -377.41659 0 91300 -377.41659 -377.41659 -0.024742549 -0.065295196 0.0068095534 -0.015742004 -377.41659 0 91400 -377.41659 -377.41659 -4.1460627e-05 -0.00040365266 0.00049025244 -0.00021098166 -377.41659 0 91500 -377.41659 -377.41659 5.3467193e-08 -2.4267458e-07 1.0846454e-06 -6.8156921e-07 -377.41659 0 91600 -377.41659 -377.41659 -1.1886381e-08 8.8791138e-08 3.0740449e-08 -1.5519073e-07 -377.41659 0 91614 -377.41659 -377.41659 -9.2048358e-09 -8.9843345e-09 -1.2597881e-08 -6.0322915e-09 -377.41659 0 Loop time of 0.997086 on 1 procs for 1112 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.385584595 -377.416585229 -377.416585229 Force two-norm initial, final = 1.28811 5.99719e-11 Force max component initial, final = 1.20042 1.62436e-11 Final line search alpha, max atom move = 1 1.62436e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89486 | 0.89486 | 0.89486 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 2.04 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.12 Other | | 0.0804 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91614 -377.29917 -377.29917 222.26211 736.47416 48.233033 -117.92086 -377.29917 0 91700 -377.33694 -377.33694 -7.1782012 -63.712428 48.629695 -6.4518703 -377.33694 0 91800 -377.33938 -377.33938 2.3638441 91.131763 -137.16324 53.123014 -377.33938 0 91900 -377.33964 -377.33964 -0.13189142 -1.569458 0.70054261 0.47324113 -377.33964 0 92000 -377.33964 -377.33964 0.010076493 -0.098624947 -0.0066542118 0.13550864 -377.33964 0 92100 -377.33964 -377.33964 0.008431285 0.083619663 0.003308935 -0.061634743 -377.33964 0 92200 -377.33964 -377.33964 0.0091577209 0.013532855 -0.024566146 0.038506454 -377.33964 0 92300 -377.33964 -377.33964 0.0025026352 0.0030902476 -0.0013605859 0.005778244 -377.33964 0 92400 -377.33964 -377.33964 -1.1020674e-06 -1.6250409e-06 1.1092796e-06 -2.7904408e-06 -377.33964 0 92500 -377.33964 -377.33964 1.1128011e-07 2.0681571e-07 8.0033046e-08 4.6991582e-08 -377.33964 0 92600 -377.33964 -377.33964 -2.9508195e-09 -6.4342913e-08 5.0631751e-08 4.8587042e-09 -377.33964 0 92700 -377.33964 -377.33964 8.210366e-10 -8.2422912e-10 -2.693315e-10 3.5566704e-09 -377.33964 0 92751 -377.33964 -377.33964 1.9399978e-09 5.2748774e-09 5.9015101e-09 -5.3563941e-09 -377.33964 0 Loop time of 1.0288 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.299173671 -377.339637856 -377.339637856 Force two-norm initial, final = 1.07853 1.25091e-11 Force max component initial, final = 0.949632 7.62285e-12 Final line search alpha, max atom move = 1 7.62285e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92326 | 0.92326 | 0.92326 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 2.10 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.13 Other | | 0.08241 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92751 -377.2754 -377.2754 72.602459 392.06976 -22.045401 -152.21698 -377.2754 0 92800 -377.30127 -377.30127 -60.968796 8.3126015 100.66721 -291.88621 -377.30127 0 92900 -377.32467 -377.32467 -38.868539 -67.328549 -122.67498 73.397913 -377.32467 0 93000 -377.32697 -377.32697 0.58373792 1.5874787 0.81996174 -0.65622665 -377.32697 0 93100 -377.32697 -377.32697 0.19153338 0.080275146 0.21921045 0.27511454 -377.32697 0 93200 -377.32697 -377.32697 0.00031590136 0.00030442996 0.00039418567 0.00024908846 -377.32697 0 93300 -377.32697 -377.32697 1.7936779e-05 1.0627275e-05 1.9462226e-05 2.3720835e-05 -377.32697 0 93400 -377.32697 -377.32697 6.5709996e-09 1.0797435e-08 -1.7374321e-09 1.0652996e-08 -377.32697 0 93495 -377.32697 -377.32697 1.2325703e-09 1.2886585e-10 2.2795019e-09 1.289343e-09 -377.32697 0 Loop time of 0.678246 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.27540044 -377.326972066 -377.326972066 Force two-norm initial, final = 0.726551 4.13495e-12 Force max component initial, final = 0.506749 2.95448e-12 Final line search alpha, max atom move = 1 2.95448e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6019 | 0.6019 | 0.6019 | 0.0 | 88.74 Neigh | 0.0061936 | 0.0061936 | 0.0061936 | 0.0 | 0.91 Comm | 0.013734 | 0.013734 | 0.013734 | 0.0 | 2.02 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.05545 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 16 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93495 -377.32031 -377.32031 7.310167 114.30771 -21.869582 -70.507632 -377.32031 0 93500 -377.3323 -377.3323 -1.0476148 -72.303305 9.1610669 59.999394 -377.3323 0 93600 -377.34142 -377.34142 13.235757 2.9024797 76.658579 -39.853788 -377.34142 0 93700 -377.34205 -377.34205 -0.044243219 -0.019982382 -0.052445687 -0.060301587 -377.34205 0 93800 -377.34205 -377.34205 1.19549e-05 -6.6416878e-05 -4.9987657e-05 0.00015226923 -377.34205 0 93900 -377.34205 -377.34205 -3.7245693e-07 -4.7236323e-07 -2.7757721e-07 -3.6743035e-07 -377.34205 0 93968 -377.34205 -377.34205 1.2708025e-09 1.0200936e-10 -1.7512497e-09 5.4616477e-09 -377.34205 0 Loop time of 0.419241 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.32031466 -377.342045938 -377.342045938 Force two-norm initial, final = 0.477067 1.35078e-11 Force max component initial, final = 0.165105 7.08603e-12 Final line search alpha, max atom move = 1 7.08603e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37738 | 0.37738 | 0.37738 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085232 | 0.0085232 | 0.0085232 | 0.0 | 2.03 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.03274 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93968 -377.34606 -377.34606 -3.1590634 41.079891 -10.508086 -40.048995 -377.34606 0 94000 -377.36084 -377.36084 50.40845 21.193878 106.17745 23.854024 -377.36084 0 94100 -377.36412 -377.36412 12.117178 64.184622 50.886007 -78.719094 -377.36412 0 94200 -377.36427 -377.36427 6.2560404 10.044434 -2.4313966 11.155084 -377.36427 0 94300 -377.36428 -377.36428 0.13015291 0.038306777 0.18394006 0.16821188 -377.36428 0 94400 -377.36428 -377.36428 -0.00021388565 0.0012811983 -0.001615558 -0.00030729731 -377.36428 0 94500 -377.36428 -377.36428 -2.3292903e-08 -1.3710021e-06 2.770085e-06 -1.4689616e-06 -377.36428 0 94558 -377.36428 -377.36428 1.7742797e-09 -2.1185345e-08 1.877087e-09 2.4631097e-08 -377.36428 0 Loop time of 0.524043 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.346060657 -377.364278874 -377.364278874 Force two-norm initial, final = 0.436007 4.68241e-11 Force max component initial, final = 0.163498 3.19772e-11 Final line search alpha, max atom move = 1 3.19772e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46874 | 0.46874 | 0.46874 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015903 | 0.015903 | 0.015903 | 0.0 | 3.03 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.12 Other | | 0.03863 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94558 -377.37276 -377.37276 19.577207 44.29799 7.2197069 7.2139252 -377.37276 0 94600 -377.38718 -377.38718 18.691289 -27.722763 69.854994 13.941637 -377.38718 0 94700 -377.38939 -377.38939 -47.368019 -61.328696 -27.625013 -53.150346 -377.38939 0 94800 -377.38947 -377.38947 -2.8960682 -1.0793218 -5.1316749 -2.4772079 -377.38947 0 94900 -377.38947 -377.38947 0.0077133316 -0.011392389 0.010179918 0.024352465 -377.38947 0 94934 -377.38947 -377.38947 0.00041576258 -0.0027608192 0.0019230014 0.0020851056 -377.38947 0 Loop time of 0.338857 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.372756805 -377.38947279 -377.38947279 Force two-norm initial, final = 0.419286 9.95765e-06 Force max component initial, final = 0.159127 3.58979e-06 Final line search alpha, max atom move = 1 3.58979e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30591 | 0.30591 | 0.30591 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068603 | 0.0068603 | 0.0068603 | 0.0 | 2.02 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.13 Other | | 0.02557 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94934 -377.40048 -377.40048 59.040243 69.780858 29.242681 78.097192 -377.40048 0 95000 -377.41547 -377.41547 -179.93805 -242.43201 -19.810807 -277.57133 -377.41547 0 95100 -377.4167 -377.4167 7.2533224 25.428594 -30.738856 27.07023 -377.4167 0 95200 -377.41673 -377.41673 -3.0666449 -2.3429825 -1.6889197 -5.1680325 -377.41673 0 95300 -377.41673 -377.41673 -0.081570164 -0.55237341 0.38653598 -0.078873059 -377.41673 0 95400 -377.41673 -377.41673 5.0387845e-06 5.9566554e-05 -2.9577992e-05 -1.4872208e-05 -377.41673 0 95500 -377.41673 -377.41673 4.9619686e-09 -1.8786004e-09 2.7739754e-08 -1.0975248e-08 -377.41673 0 95554 -377.41673 -377.41673 1.7958348e-09 -2.3335309e-10 -3.3760813e-09 8.9969388e-09 -377.41673 0 Loop time of 0.562211 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.400478521 -377.416730995 -377.416730995 Force two-norm initial, final = 0.424249 1.48386e-11 Force max component initial, final = 0.152682 1.16942e-11 Final line search alpha, max atom move = 1 1.16942e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50336 | 0.50336 | 0.50336 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01565 | 0.01565 | 0.01565 | 0.0 | 2.78 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.13 Other | | 0.04239 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95554 -377.42999 -377.42999 72.508946 51.56464 39.266033 126.69617 -377.42999 0 95600 -377.44346 -377.44346 -46.610476 -225.79903 111.22973 -25.262131 -377.44346 0 95700 -377.44512 -377.44512 1.9895823 11.472463 -7.9578305 2.4541147 -377.44512 0 95800 -377.44548 -377.44548 -1.1035779 -9.8957649 3.0046479 3.5803831 -377.44548 0 95900 -377.44549 -377.44549 0.77424431 1.3361442 -0.44871195 1.4353007 -377.44549 0 96000 -377.44549 -377.44549 0.01579034 0.018306545 0.020489702 0.0085747733 -377.44549 0 96100 -377.44549 -377.44549 0.00069578637 0.00069814502 0.00048784803 0.00090136606 -377.44549 0 96200 -377.44549 -377.44549 2.0503094e-06 -1.9344135e-06 2.1595603e-06 5.9257814e-06 -377.44549 0 96300 -377.44549 -377.44549 -3.9698443e-08 4.271661e-09 -1.3320583e-07 9.8388407e-09 -377.44549 0 96357 -377.44549 -377.44549 5.5252244e-09 8.9733483e-09 8.7010234e-09 -1.0986984e-09 -377.44549 0 Loop time of 0.721225 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.429986144 -377.445491867 -377.445491867 Force two-norm initial, final = 0.422161 1.71355e-11 Force max component initial, final = 0.164842 1.16896e-11 Final line search alpha, max atom move = 1 1.16896e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65086 | 0.65086 | 0.65086 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014536 | 0.014536 | 0.014536 | 0.0 | 2.02 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.12 Other | | 0.05479 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96357 -377.46153 -377.46153 64.31257 -7.9203926 38.625961 162.23214 -377.46153 0 96400 -377.47543 -377.47543 -20.565129 -65.489142 -1.1463142 4.9400687 -377.47543 0 96500 -377.4778 -377.4778 -4.4985636 -5.0057599 -10.071381 1.5814497 -377.4778 0 96600 -377.47785 -377.47785 -0.28499897 -2.2115371 -1.3630631 2.7196034 -377.47785 0 96700 -377.47786 -377.47786 -0.067841926 -0.049799302 0.44076661 -0.59449309 -377.47786 0 96800 -377.47786 -377.47786 -0.10555375 -0.14070796 -0.10543304 -0.070520242 -377.47786 0 96900 -377.47786 -377.47786 -6.9677165e-05 -6.331785e-05 -6.6657303e-05 -7.905634e-05 -377.47786 0 97000 -377.47786 -377.47786 -2.0696584e-06 -2.4438782e-06 -1.866692e-06 -1.8984051e-06 -377.47786 0 97072 -377.47786 -377.47786 -3.6282182e-09 -3.67584e-09 -3.7302406e-09 -3.4785739e-09 -377.47786 0 Loop time of 0.634472 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.461532351 -377.477856422 -377.477856422 Force two-norm initial, final = 0.417132 1.62759e-11 Force max component initial, final = 0.211278 4.86358e-12 Final line search alpha, max atom move = 1 4.86358e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57351 | 0.57351 | 0.57351 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012645 | 0.012645 | 0.012645 | 0.0 | 1.99 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Other | | 0.04742 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97072 -377.50018 -377.50018 39.782025 -108.7853 34.081265 194.05011 -377.50018 0 97100 -377.51144 -377.51144 -64.822291 -3.0922159 18.469122 -209.84378 -377.51144 0 97200 -377.51495 -377.51495 48.992898 9.2582265 55.626448 82.094019 -377.51495 0 97300 -377.51515 -377.51515 -1.7428012 -2.4648937 -1.2372892 -1.5262207 -377.51515 0 97400 -377.51515 -377.51515 -0.34718426 -0.024863265 0.50643929 -1.5231288 -377.51515 0 97500 -377.51515 -377.51515 0.0038072992 0.0043469452 0.0076835099 -0.00060855758 -377.51515 0 97600 -377.51515 -377.51515 0.00013038715 0.00014294194 0.0001310115 0.00011720801 -377.51515 0 97700 -377.51515 -377.51515 3.958039e-07 6.0048956e-07 -1.0069366e-07 6.8761579e-07 -377.51515 0 97800 -377.51515 -377.51515 -2.9832499e-08 9.0361878e-09 -9.1317709e-08 -7.2159747e-09 -377.51515 0 97900 -377.51515 -377.51515 -8.4223926e-09 -1.2470629e-08 -1.0396666e-08 -2.399883e-09 -377.51515 0 97944 -377.51515 -377.51515 3.6317567e-09 3.7395711e-09 8.6818152e-09 -1.5261161e-09 -377.51515 0 Loop time of 0.796373 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.500178571 -377.515150372 -377.515150372 Force two-norm initial, final = 0.440095 1.28872e-11 Force max component initial, final = 0.253059 1.13338e-11 Final line search alpha, max atom move = 1 1.13338e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71053 | 0.71053 | 0.71053 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015927 | 0.015927 | 0.015927 | 0.0 | 2.00 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.12 Other | | 0.0688 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97944 -377.54128 -377.54128 11.931404 -201.09095 25.805828 211.07933 -377.54128 0 98000 -377.55234 -377.55234 -32.989017 -29.362013 -94.86319 25.258153 -377.55234 0 98100 -377.55483 -377.55483 2.7517543 4.6558841 0.84285903 2.7565198 -377.55483 0 98200 -377.55485 -377.55485 -0.20124755 -0.22027424 -0.14390897 -0.23955944 -377.55485 0 98300 -377.55485 -377.55485 0.092298692 0.10814757 0.64863986 -0.47989135 -377.55485 0 98400 -377.55485 -377.55485 0.034879059 0.0087368242 0.042075033 0.05382532 -377.55485 0 98478 -377.55485 -377.55485 0.0078613809 0.020089063 -0.0010769609 0.0045720406 -377.55485 0 Loop time of 0.478887 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.541278446 -377.554851177 -377.554851177 Force two-norm initial, final = 0.487563 3.19555e-05 Force max component initial, final = 0.275603 2.62753e-05 Final line search alpha, max atom move = 1 2.62753e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43247 | 0.43247 | 0.43247 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009547 | 0.009547 | 0.009547 | 0.0 | 1.99 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.12 Other | | 0.03618 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98478 -377.58328 -377.58328 -17.574356 -270.27785 12.783007 204.77177 -377.58328 0 98500 -377.5907 -377.5907 68.580283 46.177984 57.833444 101.72942 -377.5907 0 98600 -377.59326 -377.59326 9.6011302 0.65773555 10.610483 17.535172 -377.59326 0 98700 -377.594 -377.594 0.088930042 -0.50927248 0.42478757 0.35127503 -377.594 0 98800 -377.594 -377.594 0.26674225 -0.27346324 0.56846445 0.50522555 -377.594 0 98900 -377.594 -377.594 -0.023672945 -0.075467108 -0.067748653 0.072196927 -377.594 0 99000 -377.594 -377.594 -0.0099271877 -0.015134051 -0.012078103 -0.0025694098 -377.594 0 99100 -377.594 -377.594 -0.00024068283 -0.00031456521 -0.00025751394 -0.00014996933 -377.594 0 99200 -377.594 -377.594 1.7728831e-08 -1.1939712e-06 2.084229e-06 -8.3707126e-07 -377.594 0 99300 -377.594 -377.594 -1.4721947e-08 -2.2632646e-08 -6.5566959e-09 -1.49765e-08 -377.594 0 99326 -377.594 -377.594 1.7146001e-09 8.3187332e-10 1.2199323e-09 3.0919948e-09 -377.594 0 Loop time of 0.753466 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.583275635 -377.594001744 -377.594001744 Force two-norm initial, final = 0.522628 5.01048e-12 Force max component initial, final = 0.353302 4.04025e-12 Final line search alpha, max atom move = 1 4.04025e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67823 | 0.67823 | 0.67823 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01541 | 0.01541 | 0.01541 | 0.0 | 2.05 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 0.25 Other | | 0.0578 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99326 -377.61988 -377.61988 -4.6191232 -254.49139 12.024308 228.60971 -377.61988 0 99400 -377.62804 -377.62804 -1.2073997 -22.802954 4.7266547 14.4541 -377.62804 0 99500 -377.62827 -377.62827 -5.6193583 1.1947042 2.5077528 -20.560532 -377.62827 0 99600 -377.62828 -377.62828 -0.019091511 0.0056286432 -0.017361747 -0.04554143 -377.62828 0 99700 -377.62828 -377.62828 -2.671938e-05 -8.856911e-05 0.00023207352 -0.00022366256 -377.62828 0 99800 -377.62828 -377.62828 -4.2072108e-09 -1.1712602e-07 -9.5208297e-09 1.1402522e-07 -377.62828 0 99900 -377.62828 -377.62828 4.7147329e-09 1.0157124e-08 2.8400915e-10 3.7030652e-09 -377.62828 0 99916 -377.62828 -377.62828 2.5564854e-09 1.7447322e-09 7.5672486e-10 5.1679992e-09 -377.62828 0 Loop time of 0.548898 on 1 procs for 590 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.619878984 -377.628278842 -377.628278842 Force two-norm initial, final = 0.516364 9.2639e-12 Force max component initial, final = 0.332874 6.75795e-12 Final line search alpha, max atom move = 1 6.75795e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49528 | 0.49528 | 0.49528 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010881 | 0.010881 | 0.010881 | 0.0 | 1.98 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.12 Other | | 0.04198 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99916 -377.64836 -377.64836 26.150764 -201.71799 14.588922 265.58136 -377.64836 0 100000 -377.65561 -377.65561 -5.9656732 -4.4636096 -6.7680281 -6.6653817 -377.65561 0 100100 -377.65573 -377.65573 0.13556256 -2.8523082 0.45859227 2.8004036 -377.65573 0 100200 -377.65575 -377.65575 -0.38011796 -0.59415305 -0.19001089 -0.35618994 -377.65575 0 100300 -377.65575 -377.65575 0.2950477 0.15919563 0.61587111 0.11007635 -377.65575 0 100396 -377.65575 -377.65575 0.0001804075 0.00022702667 0.00018207847 0.00013211736 -377.65575 0 Loop time of 0.415929 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.64836251 -377.655749083 -377.655749083 Force two-norm initial, final = 0.501766 5.54237e-07 Force max component initial, final = 0.347481 2.97185e-07 Final line search alpha, max atom move = 1 2.97185e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3739 | 0.3739 | 0.3739 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086157 | 0.0086157 | 0.0086157 | 0.0 | 2.07 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.12 Other | | 0.03283 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100396 -377.6688 -377.6688 60.040049 -140.67511 19.219377 301.57588 -377.6688 0 100400 -377.67275 -377.67275 372.5953 164.51723 42.866967 910.4017 -377.67275 0 100500 -377.67548 -377.67548 -1.5794066 5.9233087 -0.76608264 -9.895446 -377.67548 0 100600 -377.67552 -377.67552 0.24753087 -1.3023367 2.80669 -0.76176068 -377.67552 0 100700 -377.67552 -377.67552 -0.02025372 -0.025266758 -0.024223309 -0.011271094 -377.67552 0 100800 -377.67552 -377.67552 -1.6772243e-07 1.355553e-06 -1.7647852e-05 1.5789132e-05 -377.67552 0 100900 -377.67552 -377.67552 1.0178229e-11 -2.091952e-10 -2.7531676e-09 2.9928974e-09 -377.67552 0 100958 -377.67552 -377.67552 -7.5263416e-11 -2.752945e-10 -3.5382286e-10 4.0332711e-10 -377.67552 0 Loop time of 0.514904 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.668804479 -377.675520038 -377.675520038 Force two-norm initial, final = 0.497945 2.04739e-12 Force max component initial, final = 0.39468 5.27758e-13 Final line search alpha, max atom move = 1 5.27758e-13 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46556 | 0.46556 | 0.46556 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010137 | 0.010137 | 0.010137 | 0.0 | 1.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.0385 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100958 -377.68105 -377.68105 102.56363 -59.77013 24.855777 342.60525 -377.68105 0 101000 -377.687 -377.687 -22.174299 -18.408451 -61.739047 13.6246 -377.687 0 101100 -377.6873 -377.6873 -0.68984588 6.9488452 2.4968676 -11.51525 -377.6873 0 101200 -377.68732 -377.68732 0.11866849 0.11084165 -0.067190446 0.31235427 -377.68732 0 101300 -377.68732 -377.68732 0.030589496 0.047931769 -0.018261311 0.06209803 -377.68732 0 101400 -377.68732 -377.68732 2.0438825e-05 -0.00012928516 -2.9954496e-05 0.00022055613 -377.68732 0 101500 -377.68732 -377.68732 -1.1529815e-06 -1.3164162e-06 -1.3171778e-06 -8.2535049e-07 -377.68732 0 101586 -377.68732 -377.68732 -1.5060959e-09 1.7333137e-09 -7.6429865e-10 -5.4873028e-09 -377.68732 0 Loop time of 0.577042 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.681051381 -377.687316742 -377.687316742 Force two-norm initial, final = 0.513768 9.05428e-12 Force max component initial, final = 0.448527 7.18295e-12 Final line search alpha, max atom move = 1 7.18295e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52079 | 0.52079 | 0.52079 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011355 | 0.011355 | 0.011355 | 0.0 | 1.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.12 Other | | 0.04408 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101586 -377.68566 -377.68566 139.14262 13.598344 29.014623 374.81488 -377.68566 0 101600 -377.6908 -377.6908 166.44093 -19.01441 159.08963 359.24758 -377.6908 0 101700 -377.69164 -377.69164 12.295486 14.781137 7.0131366 15.092185 -377.69164 0 101800 -377.69167 -377.69167 -3.7179449 -6.824873 -1.1517455 -3.177216 -377.69167 0 101900 -377.69168 -377.69168 -0.64557098 -0.24147418 -1.1440246 -0.55121416 -377.69168 0 102000 -377.69168 -377.69168 -0.6586173 0.58301407 -1.1181408 -1.4407252 -377.69168 0 102100 -377.69168 -377.69168 -0.2044086 -0.15412403 -0.19932411 -0.25977767 -377.69168 0 102200 -377.69168 -377.69168 -0.068564368 0.0703141 -0.16904873 -0.10695847 -377.69168 0 102300 -377.69168 -377.69168 -0.00024816665 0.0035516158 -0.012637207 0.0083410917 -377.69168 0 102400 -377.69168 -377.69168 -1.9949009e-07 5.4140133e-07 -5.4306816e-06 4.29081e-06 -377.69168 0 102487 -377.69168 -377.69168 1.3688215e-08 8.4501738e-09 1.406387e-08 1.85506e-08 -377.69168 0 Loop time of 0.813604 on 1 procs for 901 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.685660395 -377.69167861 -377.69167861 Force two-norm initial, final = 0.545541 3.7108e-11 Force max component initial, final = 0.490924 2.42953e-11 Final line search alpha, max atom move = 1 2.42953e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73319 | 0.73319 | 0.73319 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 2.11 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.12 Other | | 0.06214 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102487 -377.68388 -377.68388 138.0397 6.063037 20.38406 387.67202 -377.68388 0 102500 -377.68844 -377.68844 -17.878326 -67.96677 61.65035 -47.318559 -377.68844 0 102600 -377.68959 -377.68959 3.8928848 8.8037113 -6.7359525 9.6108955 -377.68959 0 102700 -377.68964 -377.68964 -0.79954566 -0.5270704 0.098882136 -1.9704487 -377.68964 0 102800 -377.68965 -377.68965 -0.29667764 -0.065870392 -0.53268019 -0.29148234 -377.68965 0 102900 -377.68965 -377.68965 0.015402828 0.059332723 -0.0088837709 -0.004240469 -377.68965 0 103000 -377.68965 -377.68965 -2.3064029e-06 5.1980536e-06 -6.7067316e-07 -1.1446589e-05 -377.68965 0 103100 -377.68965 -377.68965 -8.5078149e-07 5.391521e-07 6.82382e-08 -3.1597348e-06 -377.68965 0 103200 -377.68965 -377.68965 -2.1913349e-08 -2.8412349e-08 -2.4336197e-08 -1.2991502e-08 -377.68965 0 103246 -377.68965 -377.68965 -4.9254343e-10 -1.1329711e-09 5.6018105e-10 -9.0484028e-10 -377.68965 0 Loop time of 0.678577 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.683883274 -377.689646266 -377.689646266 Force two-norm initial, final = 0.558103 2.63538e-12 Force max component initial, final = 0.508058 1.48599e-12 Final line search alpha, max atom move = 1 1.48599e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61288 | 0.61288 | 0.61288 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013477 | 0.013477 | 0.013477 | 0.0 | 1.99 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.12 Other | | 0.05123 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103246 -377.67668 -377.67668 126.67618 -17.390605 7.7593459 389.6598 -377.67668 0 103300 -377.68201 -377.68201 -5.7837654 -28.816534 -2.1023071 13.567545 -377.68201 0 103400 -377.68233 -377.68233 -3.6551564 -3.7449643 -10.443151 3.2226459 -377.68233 0 103500 -377.68234 -377.68234 -0.18828013 -0.47310585 0.11593106 -0.20766561 -377.68234 0 103600 -377.68234 -377.68234 -0.00023951219 -0.00028152432 -0.00023755471 -0.00019945753 -377.68234 0 103700 -377.68234 -377.68234 -1.5326464e-09 2.6084249e-10 -1.4516452e-09 -3.4071364e-09 -377.68234 0 103769 -377.68234 -377.68234 -5.611255e-10 -5.3701249e-10 -2.4822836e-09 1.3359196e-09 -377.68234 0 Loop time of 0.461595 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.676677028 -377.682338547 -377.682338547 Force two-norm initial, final = 0.558145 4.89e-12 Force max component initial, final = 0.510999 3.25762e-12 Final line search alpha, max atom move = 1 3.25762e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41415 | 0.41415 | 0.41415 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091803 | 0.0091803 | 0.0091803 | 0.0 | 1.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.14 Other | | 0.03754 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103769 -377.6654 -377.6654 114.5845 -36.540559 -6.0665262 386.3606 -377.6654 0 103800 -377.66978 -377.66978 -69.188449 53.531974 -113.71752 -147.3798 -377.66978 0 103900 -377.67023 -377.67023 3.6804272 -1.9815834 11.022717 2.0001485 -377.67023 0 104000 -377.67029 -377.67029 0.77548544 -3.4098428 5.5264264 0.20987275 -377.67029 0 104100 -377.6703 -377.6703 -0.23192151 -0.096758557 -0.075740829 -0.52326513 -377.6703 0 104200 -377.6703 -377.6703 5.4731121e-05 0.0016142878 -0.0040538349 0.0026037405 -377.6703 0 104300 -377.6703 -377.6703 -4.0654915e-06 -3.6112475e-06 -5.5025647e-06 -3.0826623e-06 -377.6703 0 104400 -377.6703 -377.6703 4.8441237e-09 -3.861022e-09 2.5028888e-08 -6.6354952e-09 -377.6703 0 104442 -377.6703 -377.6703 2.4702681e-10 2.1464036e-10 -1.4853946e-10 6.7497953e-10 -377.6703 0 Loop time of 0.613737 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.665403661 -377.67029746 -377.67029746 Force two-norm initial, final = 0.553646 2.49585e-12 Force max component initial, final = 0.507061 8.85705e-13 Final line search alpha, max atom move = 1 8.85705e-13 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54625 | 0.54625 | 0.54625 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01243 | 0.01243 | 0.01243 | 0.0 | 2.03 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.13 Other | | 0.05416 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104442 -377.64908 -377.64908 99.613731 -57.283096 -20.579177 376.70347 -377.64908 0 104500 -377.65311 -377.65311 -3.1862504 -0.09604119 -8.1699693 -1.2927409 -377.65311 0 104600 -377.6532 -377.6532 -18.328874 -17.989403 -20.469303 -16.527916 -377.6532 0 104700 -377.65321 -377.65321 0.34604513 -0.030419784 0.79267201 0.27588318 -377.65321 0 104800 -377.65321 -377.65321 -0.0067654696 -0.0023102958 -0.0076681012 -0.010318012 -377.65321 0 104900 -377.65321 -377.65321 5.5662464e-05 5.5248396e-05 1.0914808e-05 0.00010082419 -377.65321 0 105000 -377.65321 -377.65321 -2.6235631e-08 -1.4228421e-08 -2.0202905e-08 -4.4275566e-08 -377.65321 0 105037 -377.65321 -377.65321 1.7634947e-10 -1.6276101e-09 7.8975692e-11 2.0776828e-09 -377.65321 0 Loop time of 0.502567 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.649079923 -377.653207589 -377.653207589 Force two-norm initial, final = 0.543924 4.76731e-12 Force max component initial, final = 0.494698 2.72804e-12 Final line search alpha, max atom move = 1 2.72804e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45175 | 0.45175 | 0.45175 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 2.06 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.13 Other | | 0.03973 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2181 ave 2181 max 2181 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: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105037 -377.62719 -377.62719 85.842881 -81.462758 -34.192041 373.18344 -377.62719 0 105100 -377.63075 -377.63075 -2.3059195 -7.1069619 9.3969166 -9.2077132 -377.63075 0 105200 -377.63081 -377.63081 -3.6045647 -2.3649577 -4.5872876 -3.8614488 -377.63081 0 105300 -377.63081 -377.63081 -0.40626856 -0.11472429 -1.2472497 0.14316832 -377.63081 0 105400 -377.63081 -377.63081 -0.94919282 -1.2425107 -1.4192016 -0.1858662 -377.63081 0 105500 -377.63081 -377.63081 -0.010894931 0.055881047 0.00033354578 -0.088899386 -377.63081 0 105600 -377.63081 -377.63081 -0.022902003 0.05893367 0.026939388 -0.15457907 -377.63081 0 105700 -377.63081 -377.63081 -0.010927981 0.060880735 -0.0029543681 -0.09071031 -377.63081 0 105800 -377.63081 -377.63081 -0.00069544446 0.0030811982 -0.00094781014 -0.0042197214 -377.63081 0 105821 -377.63081 -377.63081 0.0027158982 0.0056539702 -0.0032534335 0.0057471578 -377.63081 0 Loop time of 0.707364 on 1 procs for 784 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.627188141 -377.63080729 -377.63080729 Force two-norm initial, final = 0.544751 1.14756e-05 Force max component initial, final = 0.490317 7.54975e-06 Final line search alpha, max atom move = 1 7.54975e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63733 | 0.63733 | 0.63733 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 2.06 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.12 Other | | 0.05449 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105821 -377.59995 -377.59995 74.895092 -107.85053 -43.294263 375.83007 -377.59995 0 105900 -377.60326 -377.60326 29.273813 17.41623 35.619317 34.785893 -377.60326 0 106000 -377.60328 -377.60328 -0.85677864 -1.5647967 0.81806868 -1.8236079 -377.60328 0 106100 -377.60328 -377.60328 0.021413251 0.024110011 0.018970871 0.021158871 -377.60328 0 106142 -377.60328 -377.60328 0.00018016876 0.00026687141 0.00015909422 0.00011454064 -377.60328 0 Loop time of 0.283324 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.599950681 -377.603276029 -377.603276029 Force two-norm initial, final = 0.556217 4.82796e-07 Force max component initial, final = 0.493998 3.50984e-07 Final line search alpha, max atom move = 1 3.50984e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25509 | 0.25509 | 0.25509 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058353 | 0.0058353 | 0.0058353 | 0.0 | 2.06 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.12 Other | | 0.02201 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106142 -377.56789 -377.56789 57.225509 -146.37424 -53.98858 372.03934 -377.56789 0 106200 -377.57096 -377.57096 -10.705328 -16.686317 -8.8040238 -6.6256444 -377.57096 0 106300 -377.571 -377.571 0.46293739 0.43570505 -0.10953707 1.0626442 -377.571 0 106400 -377.571 -377.571 -0.015824756 0.56589646 -0.21773098 -0.39563975 -377.571 0 106500 -377.571 -377.571 -0.099074875 -0.095953067 -0.21561777 0.014346216 -377.571 0 106600 -377.571 -377.571 0.0084038784 0.0090859844 0.01196616 0.004159491 -377.571 0 106640 -377.571 -377.571 0.0024757622 0.0024997984 0.0022709867 0.0026565015 -377.571 0 Loop time of 0.43849 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.567889931 -377.570998082 -377.570998082 Force two-norm initial, final = 0.567728 5.68438e-06 Force max component initial, final = 0.489191 3.49227e-06 Final line search alpha, max atom move = 1 3.49227e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39523 | 0.39523 | 0.39523 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091045 | 0.0091045 | 0.0091045 | 0.0 | 2.08 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.13 Other | | 0.03352 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106640 -377.53155 -377.53155 42.099817 -181.01836 -64.520252 371.83806 -377.53155 0 106700 -377.53444 -377.53444 -22.940129 -25.248805 -18.665821 -24.905759 -377.53444 0 106800 -377.53449 -377.53449 -4.3271334 -5.3473143 -2.5762331 -5.0578529 -377.53449 0 106900 -377.5345 -377.5345 0.03273488 0.053243883 0.048067327 -0.0031065692 -377.5345 0 107000 -377.5345 -377.5345 -5.8236157e-08 3.0579317e-07 1.2810688e-06 -1.7615705e-06 -377.5345 0 107084 -377.5345 -377.5345 -1.2010712e-08 -2.1665576e-08 2.8442671e-09 -1.7210827e-08 -377.5345 0 Loop time of 0.396763 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.531550074 -377.534496125 -377.534496125 Force two-norm initial, final = 0.585684 4.69947e-11 Force max component initial, final = 0.489082 2.85131e-11 Final line search alpha, max atom move = 1 2.85131e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35711 | 0.35711 | 0.35711 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083013 | 0.0083013 | 0.0083013 | 0.0 | 2.09 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.13 Other | | 0.03077 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107084 -377.4916 -377.4916 25.102952 -214.04819 -78.636744 367.99379 -377.4916 0 107100 -377.49414 -377.49414 5.1448053 -3.1021747 16.289459 2.2471316 -377.49414 0 107200 -377.49436 -377.49436 2.8658775 -2.8292261 7.9651782 3.4616803 -377.49436 0 107300 -377.49437 -377.49437 0.00088659977 0.088387245 -0.2556826 0.16995516 -377.49437 0 107400 -377.49437 -377.49437 0.00069154713 0.01043 -0.0070037508 -0.0013516075 -377.49437 0 107500 -377.49437 -377.49437 1.0703927e-05 -1.8045874e-05 0.00015796865 -0.000107811 -377.49437 0 107530 -377.49437 -377.49437 -2.2235949e-06 1.4732629e-05 -7.2684995e-05 5.1281581e-05 -377.49437 0 Loop time of 0.407433 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.491603024 -377.494365153 -377.494365153 Force two-norm initial, final = 0.602657 1.20038e-07 Force max component initial, final = 0.484166 9.56511e-08 Final line search alpha, max atom move = 1 9.56511e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36708 | 0.36708 | 0.36708 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008435 | 0.008435 | 0.008435 | 0.0 | 2.07 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.12 Other | | 0.03131 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107530 -377.44875 -377.44875 7.6779369 -238.83202 -96.764164 358.62999 -377.44875 0 107600 -377.45133 -377.45133 30.294517 6.7156672 71.888442 12.279441 -377.45133 0 107700 -377.45135 -377.45135 0.033060684 0.60322598 -0.21183473 -0.2922092 -377.45135 0 107800 -377.45135 -377.45135 -0.18247783 0.36323628 -0.22627617 -0.68439359 -377.45135 0 107900 -377.45135 -377.45135 -0.015227956 0.02599766 0.0022581443 -0.073939672 -377.45135 0 108000 -377.45135 -377.45135 -0.00030228529 -0.00079119772 0.00085580433 -0.00097146249 -377.45135 0 108100 -377.45135 -377.45135 7.6391964e-07 1.8435834e-06 -6.537044e-07 1.1018799e-06 -377.45135 0 108191 -377.45135 -377.45135 -5.4848772e-09 -8.2695228e-09 -4.2259258e-09 -3.9591829e-09 -377.45135 0 Loop time of 0.594933 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.448748109 -377.451354779 -377.451354779 Force two-norm initial, final = 0.612866 1.45947e-11 Force max component initial, final = 0.471961 1.08884e-11 Final line search alpha, max atom move = 1 1.08884e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53568 | 0.53568 | 0.53568 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 2.21 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.13 Other | | 0.04519 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108191 -377.40419 -377.40419 -7.9788884 -264.36244 -114.11324 354.53901 -377.40419 0 108200 -377.40612 -377.40612 145.26025 70.690356 300.20753 64.882852 -377.40612 0 108300 -377.4067 -377.4067 -0.99242515 -8.7593446 3.136562 2.6455071 -377.4067 0 108400 -377.4067 -377.4067 0.025616616 0.081888608 0.054226187 -0.059264948 -377.4067 0 108500 -377.4067 -377.4067 -0.0076450449 0.020857143 -0.043222702 -0.00056957567 -377.4067 0 108543 -377.4067 -377.4067 -0.001052941 -0.0018919473 0.0023283102 -0.003595186 -377.4067 0 Loop time of 0.316501 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.404193101 -377.406700952 -377.406700952 Force two-norm initial, final = 0.631444 1.1084e-05 Force max component initial, final = 0.466672 4.73077e-06 Final line search alpha, max atom move = 1 4.73077e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2843 | 0.2843 | 0.2843 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065653 | 0.0065653 | 0.0065653 | 0.0 | 2.07 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.13 Other | | 0.02512 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108543 -377.35922 -377.35922 -16.586281 -272.35329 -125.39808 347.99253 -377.35922 0 108600 -377.36161 -377.36161 -0.7990768 -8.5233157 9.9739712 -3.8478859 -377.36161 0 108700 -377.36162 -377.36162 1.1786062 1.3365074 0.4561853 1.7431257 -377.36162 0 108800 -377.36163 -377.36163 1.2003951 0.61669071 1.8295467 1.154948 -377.36163 0 108900 -377.36163 -377.36163 -0.49521688 0.51743343 2.9377691 -4.9408531 -377.36163 0 109000 -377.36163 -377.36163 0.41177308 0.30741971 0.66058796 0.26731157 -377.36163 0 109100 -377.36163 -377.36163 -0.021585095 -0.014861992 0.015572234 -0.065465527 -377.36163 0 109200 -377.36163 -377.36163 -0.0044722033 -0.037517904 -0.025165201 0.049266495 -377.36163 0 109300 -377.36163 -377.36163 3.7557834e-05 -0.00030540724 0.0016933366 -0.0012752558 -377.36163 0 109400 -377.36163 -377.36163 2.8937562e-08 -1.773588e-07 1.0013858e-06 -7.372143e-07 -377.36163 0 109500 -377.36163 -377.36163 -1.5292441e-09 -2.8796656e-09 -9.7112051e-10 -7.3694617e-10 -377.36163 0 109520 -377.36163 -377.36163 4.3922427e-09 1.1478211e-09 1.0604932e-08 1.4239756e-09 -377.36163 0 Loop time of 0.877476 on 1 procs for 977 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.359219882 -377.361631567 -377.361631567 Force two-norm initial, final = 0.634549 1.43154e-11 Force max component initial, final = 0.458132 1.39633e-11 Final line search alpha, max atom move = 1 1.39633e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7896 | 0.7896 | 0.7896 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019751 | 0.019751 | 0.019751 | 0.0 | 2.25 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.12 Other | | 0.06688 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 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: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109520 -377.31437 -377.31437 -21.185752 -275.83481 -130.06041 342.33796 -377.31437 0 109600 -377.31668 -377.31668 11.443228 -4.9795008 26.092117 13.217067 -377.31668 0 109700 -377.3167 -377.3167 0.65360962 1.1125057 0.13268947 0.71563372 -377.3167 0 109800 -377.3167 -377.3167 0.57002064 0.27191472 0.66508655 0.77306065 -377.3167 0 109900 -377.3167 -377.3167 0.02027866 0.53864577 0.17448438 -0.65229417 -377.3167 0 110000 -377.3167 -377.3167 0.43077706 0.50120996 0.46363681 0.32748443 -377.3167 0 110100 -377.3167 -377.3167 -0.0010305763 0.024216283 -0.099835042 0.07252703 -377.3167 0 110200 -377.3167 -377.3167 -0.016243665 0.085247104 -0.056043095 -0.077935003 -377.3167 0 110300 -377.3167 -377.3167 -2.3874275e-06 4.6809336e-06 -8.9128444e-05 7.7285228e-05 -377.3167 0 110400 -377.3167 -377.3167 -1.1876013e-06 -1.0338727e-06 -1.4482203e-06 -1.0807109e-06 -377.3167 0 110416 -377.3167 -377.3167 1.4089566e-09 2.6193747e-08 3.5481711e-09 -2.5515048e-08 -377.3167 0 Loop time of 0.813119 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.314374392 -377.316703393 -377.316703393 Force two-norm initial, final = 0.63317 1.39987e-10 Force max component initial, final = 0.450755 4.19557e-11 Final line search alpha, max atom move = 1 4.19557e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72906 | 0.72906 | 0.72906 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 2.02 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.12 Other | | 0.06651 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110416 -377.27 -377.27 -23.615534 -275.67216 -135.81293 340.63849 -377.27 0 110500 -377.27224 -377.27224 -2.6469461 -2.8400329 -3.5736096 -1.5271957 -377.27224 0 110600 -377.27226 -377.27226 -0.11564232 0.46681654 0.38773538 -1.2014789 -377.27226 0 110700 -377.27226 -377.27226 0.035621144 0.028751422 0.01074697 0.06736504 -377.27226 0 110800 -377.27226 -377.27226 -0.0061335646 -0.0062415917 -0.0055888123 -0.0065702898 -377.27226 0 110889 -377.27226 -377.27226 1.7426379e-07 3.236798e-07 7.2469923e-07 -5.2558766e-07 -377.27226 0 Loop time of 0.414802 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.270002101 -377.272260884 -377.272260884 Force two-norm initial, final = 0.63333 1.26571e-09 Force max component initial, final = 0.44858 9.54469e-10 Final line search alpha, max atom move = 1 9.54469e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37355 | 0.37355 | 0.37355 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086679 | 0.0086679 | 0.0086679 | 0.0 | 2.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.14 Other | | 0.03193 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110889 -377.2265 -377.2265 -24.015958 -272.6345 -143.20724 343.79387 -377.2265 0 110900 -377.22845 -377.22845 -13.318031 -45.241847 -37.995105 43.28286 -377.22845 0 111000 -377.2287 -377.2287 -1.2062073 -0.48168274 -2.8867586 -0.25018049 -377.2287 0 111100 -377.22871 -377.22871 -0.17287692 0.17847031 -0.24984687 -0.44725421 -377.22871 0 111200 -377.22871 -377.22871 -0.021821046 0.16987175 -0.23318396 -0.0021509305 -377.22871 0 111300 -377.22871 -377.22871 -0.03895861 -0.12827424 -0.028365048 0.039763458 -377.22871 0 111400 -377.22871 -377.22871 5.6788592e-05 -0.00076665557 0.00051244197 0.00042457937 -377.22871 0 111500 -377.22871 -377.22871 1.9392341e-06 5.9516663e-07 4.5052674e-06 7.1726819e-07 -377.22871 0 111600 -377.22871 -377.22871 1.3046119e-08 2.3584039e-08 1.5838525e-08 -2.8420814e-10 -377.22871 0 111615 -377.22871 -377.22871 -9.4541858e-09 -3.1099947e-08 -1.509153e-08 1.7828919e-08 -377.22871 0 Loop time of 0.649066 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.226497926 -377.228712033 -377.228712033 Force two-norm initial, final = 0.636678 5.19177e-11 Force max component initial, final = 0.452795 4.09785e-11 Final line search alpha, max atom move = 1 4.09785e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58378 | 0.58378 | 0.58378 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 2.06 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.13 Other | | 0.05092 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 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: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111615 -377.18433 -377.18433 -27.286662 -277.74852 -154.96508 350.85361 -377.18433 0 111700 -377.18651 -377.18651 -1.1003756 3.2324899 -8.5361748 2.0025581 -377.18651 0 111800 -377.18652 -377.18652 0.12919948 -0.89073121 0.046742754 1.2315869 -377.18652 0 111900 -377.18652 -377.18652 0.33530379 -0.78275156 1.7938783 -0.0052154074 -377.18652 0 112000 -377.18652 -377.18652 -0.25584377 -0.21007699 -0.26337171 -0.29408262 -377.18652 0 112100 -377.18652 -377.18652 -0.0027966887 -0.0032337508 -0.0031305737 -0.0020257417 -377.18652 0 112200 -377.18652 -377.18652 -0.00011521436 -0.00023445555 -0.00034591145 0.00023472391 -377.18652 0 112300 -377.18652 -377.18652 -5.5067707e-05 6.2480578e-05 6.8550878e-05 -0.00029623458 -377.18652 0 112400 -377.18652 -377.18652 -1.110336e-08 -1.1375255e-08 -6.6171905e-09 -1.5317633e-08 -377.18652 0 112430 -377.18652 -377.18652 2.1199495e-08 3.3188387e-08 2.0199802e-08 1.0210295e-08 -377.18652 0 Loop time of 0.730516 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.184334611 -377.18652054 -377.18652054 Force two-norm initial, final = 0.65162 5.7499e-11 Force max component initial, final = 0.462155 4.37362e-11 Final line search alpha, max atom move = 1 4.37362e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65816 | 0.65816 | 0.65816 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 2.07 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.12 Other | | 0.05621 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112430 -377.14361 -377.14361 -22.15231 -268.02277 -161.19059 362.75643 -377.14361 0 112500 -377.14569 -377.14569 0.88757495 10.041362 -6.3992517 -0.97938551 -377.14569 0 112600 -377.14571 -377.14571 -2.0239806 -0.55713833 -2.3369532 -3.1778503 -377.14571 0 112700 -377.14571 -377.14571 0.36502562 0.23734023 0.36585446 0.49188216 -377.14571 0 112800 -377.14571 -377.14571 -0.10782506 -0.010413107 -0.13791076 -0.17515133 -377.14571 0 112900 -377.14571 -377.14571 1.5041461e-05 -8.7980302e-05 5.7085015e-05 7.6019671e-05 -377.14571 0 113000 -377.14571 -377.14571 1.0831266e-07 1.3820402e-07 1.0861925e-07 7.8114706e-08 -377.14571 0 113062 -377.14571 -377.14571 1.1383288e-09 1.0307545e-08 -2.0501567e-08 1.3609009e-08 -377.14571 0 Loop time of 0.552397 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.143609591 -377.145709463 -377.145709463 Force two-norm initial, final = 0.65786 3.89115e-11 Force max component initial, final = 0.477894 2.70138e-11 Final line search alpha, max atom move = 1 2.70138e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49811 | 0.49811 | 0.49811 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011426 | 0.011426 | 0.011426 | 0.0 | 2.07 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.04209 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113062 -377.10429 -377.10429 -6.2318744 -236.50976 -161.40196 379.2161 -377.10429 0 113100 -377.10627 -377.10627 -2.5912141 10.099681 -0.39274411 -17.48058 -377.10627 0 113200 -377.10633 -377.10633 -0.56112381 0.22891095 -0.933907 -0.97837537 -377.10633 0 113300 -377.10633 -377.10633 0.010151938 0.021331851 -0.22201797 0.23114193 -377.10633 0 113400 -377.10633 -377.10633 0.0015567554 0.22172867 0.28344636 -0.50050477 -377.10633 0 113500 -377.10633 -377.10633 -0.0019918857 -0.013486603 -0.0045615531 0.012072499 -377.10633 0 113600 -377.10633 -377.10633 -0.0010511539 -7.1407723e-05 -0.0011611138 -0.0019209403 -377.10633 0 113700 -377.10633 -377.10633 -6.0131233e-06 1.2011044e-05 -5.4823801e-06 -2.4568034e-05 -377.10633 0 113800 -377.10633 -377.10633 -6.6440108e-09 -2.963997e-08 1.28568e-08 -3.1488629e-09 -377.10633 0 113805 -377.10633 -377.10633 -2.3438585e-08 -2.9559765e-08 3.7958369e-09 -4.4551827e-08 -377.10633 0 Loop time of 0.655249 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.104288938 -377.106326886 -377.106326886 Force two-norm initial, final = 0.652578 2.00193e-10 Force max component initial, final = 0.499648 5.86803e-11 Final line search alpha, max atom move = 1 5.86803e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59053 | 0.59053 | 0.59053 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 2.04 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.12 Other | | 0.05041 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113805 -377.06652 -377.06652 10.64355 -204.95656 -153.43489 390.3221 -377.06652 0 113900 -377.06848 -377.06848 2.0267392 -0.53105871 3.3775433 3.2337331 -377.06848 0 114000 -377.06848 -377.06848 -0.079613404 -0.072759733 -0.10469168 -0.061388799 -377.06848 0 114100 -377.06848 -377.06848 0.0022056265 -0.0018956629 0.008984866 -0.00047232364 -377.06848 0 114200 -377.06848 -377.06848 0.0001294317 4.235896e-06 0.00039784299 -1.3783788e-05 -377.06848 0 114300 -377.06848 -377.06848 -5.2494759e-10 2.7441399e-08 -1.296147e-08 -1.6054772e-08 -377.06848 0 114385 -377.06848 -377.06848 -8.82254e-09 -9.4477931e-09 -1.0155528e-08 -6.8642994e-09 -377.06848 0 Loop time of 0.524454 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.066521565 -377.068476713 -377.068476713 Force two-norm initial, final = 0.641103 2.06295e-11 Force max component initial, final = 0.514366 1.33865e-11 Final line search alpha, max atom move = 1 1.33865e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47304 | 0.47304 | 0.47304 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010625 | 0.010625 | 0.010625 | 0.0 | 2.03 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.13 Other | | 0.04001 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114385 -377.03051 -377.03051 27.18945 -174.3269 -140.97457 396.86982 -377.03051 0 114400 -377.03213 -377.03213 108.31061 14.206331 88.321601 222.4039 -377.03213 0 114500 -377.03236 -377.03236 1.7832083 1.2306134 1.9841059 2.1349056 -377.03236 0 114600 -377.03236 -377.03236 0.053373267 0.044553984 0.062947304 0.052618513 -377.03236 0 114611 -377.03236 -377.03236 -0.004571551 0.003604752 0.018833921 -0.036153326 -377.03236 0 Loop time of 0.201726 on 1 procs for 226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.03051051 -377.032363294 -377.032363294 Force two-norm initial, final = 0.626056 5.4975e-05 Force max component initial, final = 0.523091 4.76364e-05 Final line search alpha, max atom move = 1 4.76364e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18214 | 0.18214 | 0.18214 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041211 | 0.0041211 | 0.0041211 | 0.0 | 2.04 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.11 Other | | 0.01518 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114611 -376.99644 -376.99644 40.136849 -151.23146 -123.17089 394.81289 -376.99644 0 114700 -376.99815 -376.99815 0.4114342 0.74973049 0.25254072 0.2320314 -376.99815 0 114800 -376.99815 -376.99815 -0.061938302 0.0041623693 -0.21517557 0.025198298 -376.99815 0 114884 -376.99815 -376.99815 -0.0014837007 0.002082515 0.0013181682 -0.0078517854 -376.99815 0 Loop time of 0.2366 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.996444713 -376.998149622 -376.998149622 Force two-norm initial, final = 0.604737 1.09793e-05 Force max component initial, final = 0.520483 1.03479e-05 Final line search alpha, max atom move = 1 1.03479e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21297 | 0.21297 | 0.21297 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048134 | 0.0048134 | 0.0048134 | 0.0 | 2.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.12 Other | | 0.0185 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114884 -376.96429 -376.96429 40.472595 -146.99202 -104.62677 373.03657 -376.96429 0 114900 -376.96558 -376.96558 -3.86574 -12.761795 4.5332607 -3.3686859 -376.96558 0 115000 -376.96579 -376.96579 -1.0920639 -0.04009746 -1.0862562 -2.1498381 -376.96579 0 115100 -376.9658 -376.9658 -0.3435885 0.30098846 -0.90675511 -0.42499885 -376.9658 0 115200 -376.9658 -376.9658 -0.24686586 -0.40478941 -0.096357742 -0.23945044 -376.9658 0 115300 -376.9658 -376.9658 -0.0015913545 -0.019581354 0.0062223451 0.0085849459 -376.9658 0 115400 -376.9658 -376.9658 -1.3833391e-06 -5.7787797e-06 4.0630124e-06 -2.43425e-06 -376.9658 0 115500 -376.9658 -376.9658 7.8447437e-09 4.0820047e-08 -4.7129589e-09 -1.2572857e-08 -376.9658 0 115558 -376.9658 -376.9658 3.3937368e-09 3.4414421e-10 2.5303431e-09 7.3067232e-09 -376.9658 0 Loop time of 0.599076 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.964288181 -376.965795112 -376.965795112 Force two-norm initial, final = 0.569389 1.05648e-11 Force max component initial, final = 0.491877 9.63167e-12 Final line search alpha, max atom move = 1 9.63167e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53779 | 0.53779 | 0.53779 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012509 | 0.012509 | 0.012509 | 0.0 | 2.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.04787 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115558 -376.93397 -376.93397 41.627923 -142.20912 -83.094604 350.18749 -376.93397 0 115600 -376.93528 -376.93528 -11.600613 -30.284856 -18.889636 14.372653 -376.93528 0 115700 -376.9353 -376.9353 0.1874002 0.24714641 0.090171208 0.22488299 -376.9353 0 115800 -376.9353 -376.9353 0.24362087 0.39234264 0.35765144 -0.019131471 -376.9353 0 115900 -376.9353 -376.9353 0.077027497 -0.03709247 0.075652314 0.19252265 -376.9353 0 116000 -376.9353 -376.9353 -0.00098636613 0.0044973177 -0.0012542255 -0.0062021906 -376.9353 0 116100 -376.9353 -376.9353 -3.637636e-06 -2.8237685e-05 -1.9684e-05 3.7008777e-05 -376.9353 0 116200 -376.9353 -376.9353 5.8542633e-09 -2.1328046e-07 2.9029354e-07 -5.9450288e-08 -376.9353 0 116274 -376.9353 -376.9353 1.1853012e-08 2.0957132e-08 1.3204376e-08 1.3975272e-09 -376.9353 0 Loop time of 0.639584 on 1 procs for 716 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.933973149 -376.935301889 -376.935301889 Force two-norm initial, final = 0.532438 3.31915e-11 Force max component initial, final = 0.461836 2.76495e-11 Final line search alpha, max atom move = 1 2.76495e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57154 | 0.57154 | 0.57154 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 2.67 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.05007 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116274 -376.90548 -376.90548 49.951728 -123.15299 -56.764721 329.77289 -376.90548 0 116300 -376.90651 -376.90651 4.7958764 6.0039095 0.52043835 7.8632814 -376.90651 0 116400 -376.90662 -376.90662 2.9803185 1.3660493 5.4332153 2.1416911 -376.90662 0 116500 -376.90662 -376.90662 -0.20196649 -0.27697428 -0.22560856 -0.10331663 -376.90662 0 116600 -376.90662 -376.90662 -7.4926976e-05 0.013986821 -0.014833833 0.00062223082 -376.90662 0 116700 -376.90662 -376.90662 2.1317942e-05 -0.00041617062 0.00012767305 0.00035245139 -376.90662 0 116762 -376.90662 -376.90662 2.1821113e-07 2.8094367e-07 2.2442079e-07 1.4926892e-07 -376.90662 0 Loop time of 0.426251 on 1 procs for 488 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.905480099 -376.906622583 -376.906622583 Force two-norm initial, final = 0.491821 8.21336e-10 Force max component initial, final = 0.434988 3.70714e-10 Final line search alpha, max atom move = 1 3.70714e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38104 | 0.38104 | 0.38104 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008796 | 0.008796 | 0.008796 | 0.0 | 2.06 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.14 Other | | 0.03572 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116762 -376.87862 -376.87862 56.785745 -105.40704 -28.945145 304.70942 -376.87862 0 116800 -376.87957 -376.87957 5.2515701 -3.8786477 -8.0260539 27.659412 -376.87957 0 116900 -376.87958 -376.87958 -0.81243328 -2.2399119 -0.23711653 0.03972857 -376.87958 0 117000 -376.87958 -376.87958 -0.14322782 -0.032099276 -0.09586045 -0.30172373 -376.87958 0 117100 -376.87958 -376.87958 -0.12039082 -0.28977931 -0.12760475 0.056211589 -376.87958 0 117200 -376.87958 -376.87958 0.0051677903 0.0058458193 0.0048475268 0.0048100249 -376.87958 0 117300 -376.87958 -376.87958 0.00060622719 0.00071210633 0.00052573948 0.00058083575 -376.87958 0 117400 -376.87958 -376.87958 2.585098e-06 -6.1106008e-05 7.981399e-05 -1.0952688e-05 -376.87958 0 117500 -376.87958 -376.87958 -1.1214253e-08 1.7367412e-06 -1.4130572e-06 -3.5732679e-07 -376.87958 0 117600 -376.87958 -376.87958 -9.3785987e-09 -7.8829043e-09 -1.1031208e-08 -9.2216839e-09 -376.87958 0 117700 -376.87958 -376.87958 -9.9442315e-12 -2.6714802e-10 -2.9902741e-09 3.2275894e-09 -376.87958 0 117746 -376.87958 -376.87958 -2.2789942e-09 -1.2376072e-09 -2.8557561e-09 -2.7436192e-09 -376.87958 0 Loop time of 0.887351 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.878619977 -376.87958445 -376.87958445 Force two-norm initial, final = 0.448187 5.83402e-12 Force max component initial, final = 0.401997 3.76822e-12 Final line search alpha, max atom move = 1 3.76822e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79972 | 0.79972 | 0.79972 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 2.03 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.18 Other | | 0.06784 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117746 -376.85316 -376.85316 63.137814 -89.245402 -4.6474436 283.30629 -376.85316 0 117800 -376.85397 -376.85397 -7.7436119 -9.1705061 -8.2258882 -5.8344414 -376.85397 0 117900 -376.85397 -376.85397 0.082172404 0.16449721 0.091918903 -0.0098989013 -376.85397 0 118000 -376.85397 -376.85397 0.035538578 -0.03556227 0.094817114 0.04736089 -376.85397 0 118100 -376.85397 -376.85397 -0.00023816734 -0.00024557283 -0.00023627335 -0.00023265586 -376.85397 0 118108 -376.85397 -376.85397 -0.00096333451 -0.0010075065 -0.0015163352 -0.0003661618 -376.85397 0 Loop time of 0.324044 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.853158866 -376.85397263 -376.85397263 Force two-norm initial, final = 0.412464 2.84323e-06 Force max component initial, final = 0.373824 2.00112e-06 Final line search alpha, max atom move = 1 2.00112e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29119 | 0.29119 | 0.29119 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067427 | 0.0067427 | 0.0067427 | 0.0 | 2.08 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.12 Other | | 0.02565 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 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: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118108 -376.82875 -376.82875 74.007312 -62.134546 15.883145 268.27334 -376.82875 0 118200 -376.82944 -376.82944 0.15723956 -1.2054167 -4.3610848 6.0382202 -376.82944 0 118300 -376.82944 -376.82944 0.0031463087 0.0065332811 0.023155793 -0.020250148 -376.82944 0 118400 -376.82944 -376.82944 0.012042542 0.010423389 0.0016352849 0.024068953 -376.82944 0 118500 -376.82944 -376.82944 1.9369108e-06 9.5428303e-06 -2.8114683e-05 2.4382585e-05 -376.82944 0 118580 -376.82944 -376.82944 4.812623e-09 9.9782262e-09 -1.53366e-08 1.9796243e-08 -376.82944 0 Loop time of 0.427834 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.828745721 -376.829436408 -376.829436408 Force two-norm initial, final = 0.383876 6.74074e-11 Force max component initial, final = 0.354047 2.61236e-11 Final line search alpha, max atom move = 1 2.61236e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38498 | 0.38498 | 0.38498 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089488 | 0.0089488 | 0.0089488 | 0.0 | 2.09 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.13 Other | | 0.0333 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118580 -376.80502 -376.80502 87.409145 -27.412589 28.135934 261.50409 -376.80502 0 118600 -376.80559 -376.80559 43.728112 32.165891 74.515762 24.502681 -376.80559 0 118700 -376.80564 -376.80564 2.8999206 3.9561269 3.5568693 1.1867655 -376.80564 0 118800 -376.80564 -376.80564 0.095421686 0.39013013 -0.24132232 0.13745725 -376.80564 0 118900 -376.80564 -376.80564 0.11003593 0.043919278 -0.020163648 0.30635215 -376.80564 0 119000 -376.80564 -376.80564 -0.016388168 -0.032886588 -0.0063791538 -0.0098987611 -376.80564 0 119100 -376.80564 -376.80564 -7.210569e-05 -0.00011382016 -6.2464487e-05 -4.0032423e-05 -376.80564 0 119200 -376.80564 -376.80564 -1.8950335e-07 -5.7409832e-07 5.5055608e-08 -4.9467339e-08 -376.80564 0 119300 -376.80564 -376.80564 -4.1904534e-10 7.865713e-10 -2.8715211e-09 8.2781378e-10 -376.80564 0 119400 -376.80564 -376.80564 -9.3996962e-11 5.082227e-10 -2.8901793e-10 -5.0119566e-10 -376.80564 0 119455 -376.80564 -376.80564 -2.6855524e-10 -7.3547941e-10 1.0674585e-10 -1.7693216e-10 -376.80564 0 Loop time of 0.762184 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.805019287 -376.805642106 -376.805642106 Force two-norm initial, final = 0.367781 1.84796e-12 Force max component initial, final = 0.345174 9.7106e-13 Final line search alpha, max atom move = 1 9.7106e-13 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68527 | 0.68527 | 0.68527 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015772 | 0.015772 | 0.015772 | 0.0 | 2.07 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.13 Other | | 0.06 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119455 -376.78178 -376.78178 103.11941 8.018582 35.192291 266.14737 -376.78178 0 119500 -376.78245 -376.78245 -2.281234 -7.6704012 -0.63996411 1.4666631 -376.78245 0 119600 -376.78253 -376.78253 -4.6057832 -2.2614691 -4.4232982 -7.1325823 -376.78253 0 119700 -376.78253 -376.78253 -0.051001306 -0.09107277 0.0069402655 -0.068871412 -376.78253 0 119800 -376.78253 -376.78253 -0.00064597625 -0.0024459651 0.00589418 -0.0053861437 -376.78253 0 119900 -376.78253 -376.78253 -3.4689838e-08 -2.9151114e-07 8.1870205e-07 -6.3126043e-07 -376.78253 0 120000 -376.78253 -376.78253 1.1356469e-08 6.038891e-08 -1.2314307e-08 -1.4005196e-08 -376.78253 0 120100 -376.78253 -376.78253 -2.3936415e-09 -4.5723837e-09 -6.1440549e-09 3.5355141e-09 -376.78253 0 120140 -376.78253 -376.78253 9.112125e-10 2.7812193e-09 -5.2743522e-10 4.798534e-10 -376.78253 0 Loop time of 0.597183 on 1 procs for 685 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.781777308 -376.78253217 -376.78253217 Force two-norm initial, final = 0.371529 4.15194e-12 Force max component initial, final = 0.351375 3.67301e-12 Final line search alpha, max atom move = 1 3.67301e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53795 | 0.53795 | 0.53795 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011982 | 0.011982 | 0.011982 | 0.0 | 2.01 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.12 Other | | 0.04638 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120140 -376.75957 -376.75957 119.18015 34.487985 42.4943 280.55815 -376.75957 0 120200 -376.76144 -376.76144 30.074972 11.843093 63.333834 15.047988 -376.76144 0 120300 -376.76214 -376.76214 15.191163 17.183812 26.337845 2.0518306 -376.76214 0 120400 -376.76218 -376.76218 0.063919673 -0.78153754 0.62030038 0.35299618 -376.76218 0 120500 -376.76218 -376.76218 0.35446341 0.48617436 0.39748374 0.17973214 -376.76218 0 120600 -376.76218 -376.76218 0.00071235115 0.0022453739 0.001321387 -0.0014297075 -376.76218 0 120700 -376.76218 -376.76218 2.4337919e-05 2.6850374e-05 2.084763e-05 2.5315752e-05 -376.76218 0 120800 -376.76218 -376.76218 -4.0949421e-09 -2.9636037e-08 1.4178973e-08 3.172238e-09 -376.76218 0 120900 -376.76218 -376.76218 -7.6886575e-09 -1.5062955e-08 -4.3977132e-09 -3.6053046e-09 -376.76218 0 120912 -376.76218 -376.76218 7.9671494e-10 2.6346897e-09 -3.0623335e-09 2.8177886e-09 -376.76218 0 Loop time of 0.692125 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.759565089 -376.762178473 -376.762178473 Force two-norm initial, final = 0.392244 7.34513e-12 Force max component initial, final = 0.370517 4.04718e-12 Final line search alpha, max atom move = 1 4.04718e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62377 | 0.62377 | 0.62377 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014201 | 0.014201 | 0.014201 | 0.0 | 2.05 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.13 Other | | 0.05307 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120912 -376.7439 -376.7439 129.44035 58.86868 49.560676 279.8917 -376.7439 0 121000 -376.74557 -376.74557 -9.722757 -2.8645385 -20.893123 -5.4106096 -376.74557 0 121100 -376.74566 -376.74566 0.39082571 -0.73282733 -0.54651343 2.4518179 -376.74566 0 121200 -376.74566 -376.74566 -0.40512273 -0.69566732 0.063212688 -0.58291357 -376.74566 0 121300 -376.74566 -376.74566 -0.0026722587 -0.0038003534 -0.0012811775 -0.0029352451 -376.74566 0 121392 -376.74566 -376.74566 -4.3624304e-05 9.0378616e-06 -2.6526134e-05 -0.00011338464 -376.74566 0 Loop time of 0.424586 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.743901043 -376.745659787 -376.745659787 Force two-norm initial, final = 0.397283 1.66136e-07 Force max component initial, final = 0.369963 1.49884e-07 Final line search alpha, max atom move = 1 1.49884e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3817 | 0.3817 | 0.3817 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088701 | 0.0088701 | 0.0088701 | 0.0 | 2.09 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.13 Other | | 0.03341 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121392 -376.73091 -376.73091 134.09158 88.58297 51.54492 262.14685 -376.73091 0 121400 -376.73138 -376.73138 111.43696 76.481915 157.46665 100.3623 -376.73138 0 121500 -376.73261 -376.73261 -3.2271421 -3.898999 10.542315 -16.324742 -376.73261 0 121600 -376.73267 -376.73267 0.017819801 0.10279732 -0.033780687 -0.015557231 -376.73267 0 121700 -376.73267 -376.73267 0.027844393 0.070464368 0.043197725 -0.030128915 -376.73267 0 121800 -376.73267 -376.73267 -0.00050062348 0.00012831171 -0.00086443036 -0.00076575177 -376.73267 0 121900 -376.73267 -376.73267 9.0786408e-07 6.8354079e-07 9.0211595e-07 1.1379355e-06 -376.73267 0 122000 -376.73267 -376.73267 -6.7751342e-09 1.4321985e-09 -2.000357e-08 -1.754031e-09 -376.73267 0 122053 -376.73267 -376.73267 -4.0650403e-09 -6.6123598e-09 -6.7262713e-09 1.1435101e-09 -376.73267 0 Loop time of 0.584545 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.730913195 -376.732670146 -376.732670146 Force two-norm initial, final = 0.385217 1.32806e-11 Force max component initial, final = 0.34669 8.89918e-12 Final line search alpha, max atom move = 1 8.89918e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51835 | 0.51835 | 0.51835 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012021 | 0.012021 | 0.012021 | 0.0 | 2.06 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.12 Other | | 0.05334 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122053 -376.72169 -376.72169 134.6156 112.26643 50.335461 241.24493 -376.72169 0 122100 -376.72328 -376.72328 -73.901923 -62.230032 -36.274934 -123.2008 -376.72328 0 122200 -376.72354 -376.72354 3.6505222 3.1333536 7.5081794 0.31003364 -376.72354 0 122300 -376.72355 -376.72355 -0.28283662 -0.43433399 -0.78352373 0.36934785 -376.72355 0 122400 -376.72355 -376.72355 -0.13114812 0.067070806 -0.2088974 -0.25161777 -376.72355 0 122500 -376.72355 -376.72355 -0.011375416 -0.01298477 -0.012264546 -0.0088769311 -376.72355 0 122600 -376.72355 -376.72355 -2.2893865e-06 -4.5152736e-06 8.6429413e-06 -1.0995827e-05 -376.72355 0 122700 -376.72355 -376.72355 -1.8085384e-07 -1.6560411e-07 -2.6031197e-07 -1.1664542e-07 -376.72355 0 122800 -376.72355 -376.72355 -3.1994971e-08 -3.000584e-08 -3.2488294e-08 -3.3490778e-08 -376.72355 0 122813 -376.72355 -376.72355 -9.3277694e-10 -1.9017701e-10 7.267003e-10 -3.3348541e-09 -376.72355 0 Loop time of 0.665039 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.721687458 -376.72355089 -376.72355089 Force two-norm initial, final = 0.370585 5.69392e-12 Force max component initial, final = 0.319198 4.41255e-12 Final line search alpha, max atom move = 1 4.41255e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59833 | 0.59833 | 0.59833 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013625 | 0.013625 | 0.013625 | 0.0 | 2.05 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.13 Other | | 0.05207 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122813 -376.71668 -376.71668 132.96799 133.62066 49.81082 215.47248 -376.71668 0 122900 -376.71857 -376.71857 -4.9042057 -3.6613633 -2.9849764 -8.0662773 -376.71857 0 123000 -376.71862 -376.71862 0.22955597 3.3626995 0.59602136 -3.270053 -376.71862 0 123100 -376.71862 -376.71862 -0.022256417 0.01489449 0.29784234 -0.37950608 -376.71862 0 123200 -376.71862 -376.71862 0.032485662 0.027322955 0.035814235 0.034319794 -376.71862 0 123300 -376.71862 -376.71862 0.0021259836 0.0011656139 0.0035498151 0.0016625219 -376.71862 0 123400 -376.71862 -376.71862 8.1670258e-06 5.6268585e-06 1.6249882e-05 2.6243366e-06 -376.71862 0 123500 -376.71862 -376.71862 4.3401566e-09 4.708432e-08 1.2532796e-07 -1.5939181e-07 -376.71862 0 123600 -376.71862 -376.71862 2.2320778e-08 2.6626017e-08 2.1762682e-08 1.8573634e-08 -376.71862 0 123624 -376.71862 -376.71862 9.3943304e-09 1.8499413e-08 -6.005056e-09 1.5688634e-08 -376.71862 0 Loop time of 0.72997 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.716684028 -376.718624594 -376.718624594 Force two-norm initial, final = 0.3528 3.85273e-11 Force max component initial, final = 0.285243 2.45051e-11 Final line search alpha, max atom move = 1 2.45051e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65913 | 0.65913 | 0.65913 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 2.03 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Other | | 0.05506 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123624 -376.71587 -376.71587 125.19142 140.29563 55.265545 180.01308 -376.71587 0 123700 -376.71713 -376.71713 5.8398809 5.5889172 3.4595731 8.4711523 -376.71713 0 123800 -376.71724 -376.71724 2.0237875 1.4577995 3.2958249 1.3177381 -376.71724 0 123900 -376.71725 -376.71725 -0.088310874 -0.24910256 -0.11354276 0.097712695 -376.71725 0 124000 -376.71725 -376.71725 8.8677794e-05 -0.0028337367 0.0014143192 0.0016854509 -376.71725 0 124100 -376.71725 -376.71725 -2.4316399e-07 -2.531764e-07 -2.3903969e-07 -2.3727587e-07 -376.71725 0 124171 -376.71725 -376.71725 -2.4876897e-09 -2.8652299e-09 -1.3703918e-09 -3.2274475e-09 -376.71725 0 Loop time of 0.493705 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.7158664 -376.717247164 -376.717247164 Force two-norm initial, final = 0.320072 9.7198e-12 Force max component initial, final = 0.23844 4.27514e-12 Final line search alpha, max atom move = 1 4.27514e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44638 | 0.44638 | 0.44638 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098689 | 0.0098689 | 0.0098689 | 0.0 | 2.00 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.12 Other | | 0.03676 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124171 -376.7172 -376.7172 116.20085 134.72023 57.680241 156.20207 -376.7172 0 124200 -376.71799 -376.71799 -30.707393 -40.524301 -25.605101 -25.992777 -376.71799 0 124300 -376.71842 -376.71842 -8.5974895 -3.6681215 -4.7390893 -17.385258 -376.71842 0 124400 -376.71843 -376.71843 -0.040855454 -0.19344542 -0.32308367 0.39396273 -376.71843 0 124433 -376.71843 -376.71843 -0.083071548 -0.072460058 -0.10572539 -0.0710292 -376.71843 0 Loop time of 0.220451 on 1 procs for 262 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.717203276 -376.718434624 -376.718434624 Force two-norm initial, final = 0.291862 0.000195825 Force max component initial, final = 0.206999 0.000140166 Final line search alpha, max atom move = 1 0.000140166 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19787 | 0.19787 | 0.19787 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046909 | 0.0046909 | 0.0046909 | 0.0 | 2.13 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.12 Other | | 0.01754 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 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: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:58 LAMMPS (24 Oct 2018) Lattice spacing in x,y,z = 9.5 9.5 9.5 Created orthogonal box = (0 0 0) to (11.6351 6.71751 318.12) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 15.5134 13.435 16.4545 Created 116 atoms Time spent = 0.00100207 secs 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.06306 ghost atom cutoff = 8.06306 binsize = 4.03153, bins = 3 2 79 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.06306 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.363 | 4.363 | 4.363 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.10578508 -0.10578508 -32.640665 -7.3707211e-28 -7.9425874e-31 -97.921995 -0.10578508 0 100 -364.27711 -364.27711 -21672.426 -30224.262 -30224.262 -4568.7539 -364.27711 0 200 -374.53922 -374.53922 -146.39669 -771.60296 -771.60304 1104.0159 -374.53922 0 300 -374.75086 -374.75086 254.92835 1251.7739 1251.7739 -1738.7628 -374.75086 0 400 -375.0115 -375.0115 875.58434 1942.0447 1942.0447 -1257.3364 -375.0115 0 500 -375.21332 -375.21332 -889.37756 -1269.6501 -1269.6501 -128.83239 -375.21332 0 600 -375.40916 -375.40916 -201.71858 117.88206 117.88206 -840.91985 -375.40916 0 700 -375.56626 -375.56626 -12.609495 -40.7196 -40.7196 43.610717 -375.56626 0 800 -375.80769 -375.80769 -1493.6754 -1626.7212 -1626.7212 -1227.5837 -375.80769 0 900 -375.86101 -375.86101 -1220.3977 -1541.1481 -1541.1481 -578.8969 -375.86101 0 1000 -376.03374 -376.03374 -139.54022 -149.8782 -149.8782 -118.86427 -376.03374 0 1100 -376.21139 -376.21139 -215.85154 -152.08355 -152.08355 -343.38753 -376.21139 0 1200 -376.30658 -376.30658 161.15177 365.23918 365.23918 -247.02304 -376.30658 0 1300 -376.69954 -376.69954 193.62434 94.38011 94.38011 392.11279 -376.69954 0 1400 -376.75181 -376.75181 153.48853 283.25993 283.25993 -106.05427 -376.75181 0 1500 -376.77714 -376.77714 -102.6917 -7.2811876 -7.2811876 -293.51273 -376.77714 0 1600 -376.80634 -376.80634 -391.28546 -260.93612 -260.93612 -651.98414 -376.80634 0 1700 -376.84752 -376.84752 -88.244905 164.83815 164.83815 -594.41101 -376.84752 0 1800 -376.87203 -376.87203 -72.223195 -285.72358 -285.72358 354.77757 -376.87203 0 1900 -376.9687 -376.9687 -459.5033 -538.8146 -538.8146 -300.88072 -376.9687 0 2000 -376.99095 -376.99095 584.5602 862.18588 862.18588 29.308835 -376.99095 0 2100 -377.00671 -377.00671 -600.40967 -634.39989 -634.39989 -532.42922 -377.00671 0 2200 -377.0226 -377.0226 126.41783 39.7595 39.7595 299.73449 -377.0226 0 2300 -377.03301 -377.03301 -248.22723 -87.87001 -87.87001 -568.94168 -377.03301 0 2400 -377.0424 -377.0424 58.999553 -73.140426 -73.140426 323.27951 -377.0424 0 2500 -377.05064 -377.05064 -225.84401 -306.5396 -306.5396 -64.452827 -377.05064 0 2600 -377.07042 -377.07042 -325.31759 -524.45923 -524.45923 72.965674 -377.07042 0 2700 -377.08298 -377.08298 -618.5439 -736.75299 -736.75299 -382.12571 -377.08298 0 2800 -377.09592 -377.09592 -322.65211 -360.19631 -360.19631 -247.5637 -377.09592 0 2900 -377.11518 -377.11518 -309.49444 -468.28404 -468.28404 8.0847503 -377.11518 0 3000 -377.13148 -377.13148 -174.59101 -92.340594 -92.340594 -339.09183 -377.13148 0 3100 -377.16858 -377.16858 -331.6873 -69.73279 -69.73279 -855.59631 -377.16858 0 3200 -377.18003 -377.18003 -80.750539 47.234951 47.234951 -336.72152 -377.18003 0 3300 -377.20819 -377.20819 -221.84013 -132.16557 -132.16557 -401.18925 -377.20819 0 3400 -377.21689 -377.21689 -204.68613 -66.318147 -66.318147 -481.4221 -377.21689 0 3500 -377.22644 -377.22644 -194.14024 -82.422139 -82.422139 -417.57645 -377.22644 0 3600 -377.24416 -377.24416 -637.07785 -237.43677 -237.43677 -1436.36 -377.24416 0 3700 -377.40457 -377.40457 -681.4688 -775.0298 -775.0298 -494.3468 -377.40457 0 3800 -377.41085 -377.41085 -296.99843 -233.2108 -233.2108 -424.57371 -377.41085 0 3900 -377.41847 -377.41847 205.11848 311.97763 311.97763 -8.5998235 -377.41847 0 4000 -377.44279 -377.44279 121.99295 175.04428 175.04428 15.890288 -377.44279 0 4100 -377.44968 -377.44968 -365.07556 -446.05803 -446.05803 -203.11062 -377.44968 0 4200 -377.46305 -377.46305 -11.896682 -4.3227993 -4.3227993 -27.044448 -377.46305 0 4300 -377.4679 -377.4679 14.392415 77.797122 77.797122 -112.417 -377.4679 0 4400 -377.47365 -377.47365 -1586.5989 -1891.7429 -1891.7429 -976.31068 -377.47365 0 4500 -377.48415 -377.48415 210.29885 374.45262 374.45262 -118.0087 -377.48415 0 4600 -377.4874 -377.4874 122.89944 203.62774 203.62774 -38.557176 -377.4874 0 4700 -377.49523 -377.49523 -70.284222 24.823548 24.823548 -260.49976 -377.49523 0 4800 -377.50244 -377.50244 -660.53618 -802.1511 -802.1511 -377.30633 -377.50244 0 4900 -377.51862 -377.51862 -100.12625 -11.085015 -11.085015 -278.20873 -377.51862 0 5000 -377.52395 -377.52395 -290.54279 -365.54355 -365.54355 -140.54127 -377.52395 0 5045 -377.52842 -377.52842 -3.032169 48.692952 48.692952 -106.48241 -377.52842 0 Loop time of 8.71529 on 1 procs for 5045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.105785078732 -377.528400002 -377.528422401 Force two-norm initial, final = 1.54468 0.873331 Force max component initial, final = 1.51963 0.717871 Final line search alpha, max atom move = 0.00569179 0.00408597 Iterations, force evaluations = 5045 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3569 | 4.3569 | 4.3569 | 0.0 | 49.99 Neigh | 3.7333 | 3.7333 | 3.7333 | 0.0 | 42.84 Comm | 0.25804 | 0.25804 | 0.25804 | 0.0 | 2.96 Output | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3661 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 8046 Dangerous builds = 7092 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5045 -70.201174 -70.201174 108169.65 297163.35 -93428.862 120774.47 -70.201174 0 5100 -291.04827 -291.04827 54672.515 280397.94 -94674.029 -21706.36 -291.04827 0 5200 -361.44374 -361.44374 -632.6177 -3740.3156 -1680.4415 3522.904 -361.44374 0 5300 -371.33491 -371.33491 654.76021 3860.8053 876.6052 -2773.1299 -371.33491 0 5400 -376.43966 -376.43966 -3432.9551 -1863.7753 -3997.2416 -4437.8483 -376.43966 0 5500 -377.8915 -377.8915 -5.5862549 -2076.7744 2123.0569 -63.041222 -377.8915 0 5600 -378.25116 -378.25116 -92.434599 -1105.9215 945.14314 -116.52545 -378.25116 0 5700 -378.84221 -378.84221 205.16635 42.182731 431.97707 141.33925 -378.84221 0 5800 -379.13749 -379.13749 -40.904715 -136.80825 92.328789 -78.234688 -379.13749 0 5900 -379.18128 -379.18128 -55.765224 -54.240672 -72.536746 -40.518255 -379.18128 0 6000 -379.22996 -379.22996 6.4607758 143.06771 55.679218 -179.3646 -379.22996 0 6100 -379.42729 -379.42729 325.5623 -254.64427 313.69812 917.63306 -379.42729 0 6200 -379.46602 -379.46602 -57.766627 -60.271142 -3.6043001 -109.42444 -379.46602 0 6300 -379.47411 -379.47411 -1.5104971 4.3537828 1.6507465 -10.53602 -379.47411 0 6400 -379.4895 -379.4895 -55.065477 -79.120508 -53.815715 -32.260208 -379.4895 0 6500 -379.51872 -379.51872 -50.695773 -61.672606 -41.251982 -49.162731 -379.51872 0 6600 -379.52911 -379.52911 -7.9684856 21.247058 -26.584789 -18.567726 -379.52911 0 6700 -379.55797 -379.55797 1113.7001 1793.918 328.08446 1219.0978 -379.55797 0 6800 -379.72497 -379.72497 -112.36444 -87.390255 -100.53845 -149.1646 -379.72497 0 6900 -379.94154 -379.94154 -798.49044 -1353.2287 381.21489 -1423.4575 -379.94154 0 7000 -380.75377 -380.75377 -1132.6428 -2328.6749 -361.38703 -707.86636 -380.75377 0 7100 -381.33118 -381.33118 111.28809 -333.23616 330.63815 336.46227 -381.33118 0 7200 -381.6467 -381.6467 -100.74968 -261.32906 -80.039134 39.11915 -381.6467 0 7300 -381.97488 -381.97488 47.426721 130.14003 -18.057447 30.197582 -381.97488 0 7400 -382.3107 -382.3107 118.86438 535.19525 -1469.2496 1290.6475 -382.3107 0 7500 -382.44976 -382.44976 -1291.8148 -2367.8487 -922.87281 -584.72291 -382.44976 0 7600 -382.87858 -382.87858 -592.50412 -981.8587 -355.74127 -439.9124 -382.87858 0 7700 -383.18019 -383.18019 -509.02151 -351.73068 -582.86119 -592.47265 -383.18019 0 7800 -383.81187 -383.81187 821.97782 1885.3055 898.98017 -318.35216 -383.81187 0 7900 -384.68347 -384.68347 34.658154 -116.80184 -1833.0974 2053.8737 -384.68347 0 8000 -385.16341 -385.16341 422.31261 2155.3107 -430.96725 -457.40559 -385.16341 0 8100 -386.00661 -386.00661 560.51068 2882.84 -1562.8035 361.49549 -386.00661 0 8200 -387.98038 -387.98038 -855.00686 -890.43461 441.5403 -2116.1263 -387.98038 0 8300 -389.06997 -389.06997 630.01383 -105.17092 480.79502 1514.4174 -389.06997 0 8400 -389.21251 -389.21251 -33.574729 -30.649556 -71.484302 1.4096717 -389.21251 0 8500 -389.26659 -389.26659 67.836132 137.23959 38.766612 27.502194 -389.26659 0 8600 -389.29591 -389.29591 17.803106 4.5299389 28.663314 20.216064 -389.29591 0 8700 -389.29733 -389.29733 1.0525424 17.181765 -10.000968 -4.0231696 -389.29733 0 8800 -389.29762 -389.29762 18.902688 21.048087 5.5269169 30.133059 -389.29762 0 8900 -389.29769 -389.29769 8.0904618 19.317051 0.29847582 4.6558583 -389.29769 0 9000 -389.2977 -389.2977 -8.2544958 -16.552941 -9.1184456 0.90789885 -389.2977 0 9100 -389.29774 -389.29774 -1.8263495 -6.932557 0.92719972 0.52630873 -389.29774 0 9200 -389.29774 -389.29774 0.32140289 0.41442721 0.71662926 -0.16684779 -389.29774 0 9300 -389.29774 -389.29774 0.022503873 0.051654845 0.0080513918 0.0078053832 -389.29774 0 9400 -389.29774 -389.29774 -0.007958239 -0.035856465 0.0043226286 0.0076591196 -389.29774 0 9500 -389.29774 -389.29774 0.0022925624 0.0014964207 0.0037645245 0.0016167419 -389.29774 0 9600 -389.29774 -389.29774 4.0543732e-06 0.00033510229 0.0006459628 -0.00096890197 -389.29774 0 9700 -389.29774 -389.29774 1.4951613e-05 5.4748968e-05 -4.3081069e-06 -5.5860221e-06 -389.29774 0 9800 -389.29774 -389.29774 -2.077294e-08 -2.5890143e-08 -1.9042543e-08 -1.7386135e-08 -389.29774 0 9900 -389.29774 -389.29774 -2.7047653e-08 -4.3219104e-08 -5.9943751e-09 -3.192948e-08 -389.29774 0 9935 -389.29774 -389.29774 1.6068908e-09 -7.2790774e-09 4.7044618e-09 7.3952882e-09 -389.29774 0 Loop time of 4.59304 on 1 procs for 4890 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -70.2011736711 -389.297741245 -389.297741245 Force two-norm initial, final = 382.658 1.67196e-11 Force max component initial, final = 340.05 8.84527e-12 Final line search alpha, max atom move = 1 8.84527e-12 Iterations, force evaluations = 4890 9588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0888 | 4.0888 | 4.0888 | 0.0 | 89.02 Neigh | 0.087763 | 0.087763 | 0.087763 | 0.0 | 1.91 Comm | 0.09171 | 0.09171 | 0.09171 | 0.0 | 2.00 Output | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3236 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15888 ave 15888 max 15888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15888 Ave neighs/atom = 136.966 Neighbor list builds = 205 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9935 -333.11123 -333.11123 46749.323 37068.004 49984.838 53195.129 -333.11123 0 10000 -368.61184 -368.61184 -377.05729 7368.1313 -11778.998 3279.6951 -368.61184 0 10100 -378.6597 -378.6597 2362.0269 -1054.7589 4071.5344 4069.3053 -378.6597 0 10200 -379.75194 -379.75194 -776.5866 -1052.1228 -614.17623 -663.46078 -379.75194 0 10300 -379.81194 -379.81194 -171.43231 -368.37703 -14.933744 -130.98616 -379.81194 0 10400 -379.81259 -379.81259 1.8332969 -1.0495774 1.9603052 4.5891629 -379.81259 0 10500 -379.8126 -379.8126 -0.67155162 -0.65295624 0.084102583 -1.4458012 -379.8126 0 10600 -379.8126 -379.8126 0.087020838 0.14092479 0.37093429 -0.25079657 -379.8126 0 10700 -379.8126 -379.8126 0.0012730844 0.00036755324 0.0022689732 0.0011827267 -379.8126 0 10800 -379.8126 -379.8126 5.1076537e-06 1.2381939e-05 -1.2608727e-05 1.5549749e-05 -379.8126 0 10900 -379.8126 -379.8126 8.6890816e-07 8.0050074e-07 2.0535878e-06 -2.4736409e-07 -379.8126 0 11000 -379.8126 -379.8126 -3.1832793e-10 -3.8625838e-09 -1.4096305e-09 4.3172305e-09 -379.8126 0 11036 -379.8126 -379.8126 -4.5607602e-09 -1.9241121e-09 -6.7866768e-09 -4.9714918e-09 -379.8126 0 Loop time of 0.98536 on 1 procs for 1101 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.111225145 -379.812596591 -379.812596591 Force two-norm initial, final = 99.5551 1.34516e-11 Force max component initial, final = 63.2552 8.80885e-12 Final line search alpha, max atom move = 1 8.80885e-12 Iterations, force evaluations = 1101 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8801 | 0.8801 | 0.8801 | 0.0 | 89.32 Neigh | 0.010378 | 0.010378 | 0.010378 | 0.0 | 1.05 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 1.99 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.13 Other | | 0.07384 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 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: 14828 ave 14828 max 14828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14828 Ave neighs/atom = 127.828 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11036 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11036 -379.80839 -379.80839 -3.6025571 -32.236202 -42.006714 63.435245 -379.80839 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11036 -379.80839 -379.80839 -3.6025571 -32.236202 -42.006714 63.435245 -379.80839 0 11100 -379.80965 -379.80965 13.052087 15.164385 14.733645 9.2582294 -379.80965 0 11200 -379.80966 -379.80966 -2.3542308 -2.4889247 -3.4717381 -1.1020297 -379.80966 0 11300 -379.80966 -379.80966 -0.14610928 -0.45031955 -0.058785035 0.070776755 -379.80966 0 11400 -379.80966 -379.80966 -0.015466035 -0.015527049 -0.0091820552 -0.021689 -379.80966 0 11500 -379.80966 -379.80966 -3.4842032e-06 -4.5103349e-06 -3.324911e-06 -2.6173636e-06 -379.80966 0 11600 -379.80966 -379.80966 2.2577457e-08 5.6602547e-08 8.7968983e-09 2.3329256e-09 -379.80966 0 11612 -379.80966 -379.80966 -5.0702271e-09 -9.7185176e-10 -3.8247844e-09 -1.0414045e-08 -379.80966 0 Loop time of 0.525447 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808393248 -379.809658585 -379.809658585 Force two-norm initial, final = 0.180334 1.48024e-11 Force max component initial, final = 0.0819063 1.34459e-11 Final line search alpha, max atom move = 1 1.34459e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47314 | 0.47314 | 0.47314 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01019 | 0.01019 | 0.01019 | 0.0 | 1.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.04137 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11612 -379.80726 -379.80726 -11.329406 -38.285837 -45.30561 49.60323 -379.80726 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11612 -379.80726 -379.80726 -11.329406 -38.285837 -45.30561 49.60323 -379.80726 0 11700 -379.80853 -379.80853 -3.3731383 -3.3942235 -10.897516 4.172325 -379.80853 0 11800 -379.80855 -379.80855 -0.78669492 0.77562761 -2.3443837 -0.79132868 -379.80855 0 11900 -379.80855 -379.80855 -0.2446933 -0.52874052 -0.21071945 0.0053800747 -379.80855 0 12000 -379.80855 -379.80855 -0.025648294 -0.036121876 -0.019222841 -0.021600164 -379.80855 0 12100 -379.80855 -379.80855 -0.00017074017 0.00024473394 -0.00020787802 -0.00054907642 -379.80855 0 12200 -379.80855 -379.80855 4.9383774e-08 -1.2411884e-08 1.4709529e-07 1.3467912e-08 -379.80855 0 12300 -379.80855 -379.80855 -2.5406059e-08 -4.58725e-08 -9.9654147e-09 -2.0380262e-08 -379.80855 0 12349 -379.80855 -379.80855 8.7613178e-09 9.9376898e-09 1.1024113e-08 5.3221508e-09 -379.80855 0 Loop time of 0.654873 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.807263624 -379.808549039 -379.808549039 Force two-norm initial, final = 0.176115 2.06227e-11 Force max component initial, final = 0.0640591 1.42381e-11 Final line search alpha, max atom move = 1 1.42381e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59083 | 0.59083 | 0.59083 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013318 | 0.013318 | 0.013318 | 0.0 | 2.03 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.12 Other | | 0.04979 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12349 -379.80796 -379.80796 -18.98233 -42.554604 -51.149739 36.757353 -379.80796 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12349 -379.80796 -379.80796 -18.98233 -42.554604 -51.149739 36.757353 -379.80796 0 12400 -379.8091 -379.8091 -5.2977446 2.1447288 -15.51007 -2.5278927 -379.8091 0 12500 -379.80923 -379.80923 1.336072 -1.0454475 3.473604 1.5800596 -379.80923 0 12600 -379.80924 -379.80924 0.64538207 1.5595338 1.2964504 -0.91983795 -379.80924 0 12700 -379.80924 -379.80924 -0.08320474 -0.079996967 -0.11692759 -0.052689665 -379.80924 0 12800 -379.80924 -379.80924 7.7373841e-05 -0.00029427698 -0.00036422189 0.00089062039 -379.80924 0 12806 -379.80924 -379.80924 0.00012896742 -0.00013237425 0.0030456748 -0.0025263983 -379.80924 0 Loop time of 0.41531 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.807960773 -379.80923584 -379.80923584 Force two-norm initial, final = 0.174543 5.354e-06 Force max component initial, final = 0.066069 3.93438e-06 Final line search alpha, max atom move = 1 3.93438e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37496 | 0.37496 | 0.37496 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081506 | 0.0081506 | 0.0081506 | 0.0 | 1.96 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.12 Other | | 0.03162 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12806 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12806 -379.80835 -379.80835 12.357739 21.339812 28.356793 -12.623388 -379.80835 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12806 -379.80835 -379.80835 12.357739 21.339812 28.356793 -12.623388 -379.80835 0 12900 -379.80867 -379.80867 -0.082101292 -0.80384148 1.3979917 -0.8404541 -379.80867 0 13000 -379.80867 -379.80867 0.79850969 1.0262837 0.79521943 0.57402595 -379.80867 0 13100 -379.80867 -379.80867 -0.051473838 -0.071895287 -0.056138845 -0.026387382 -379.80867 0 13200 -379.80867 -379.80867 0.014270829 0.01551134 0.015022492 0.012278654 -379.80867 0 13300 -379.80867 -379.80867 -0.0018379648 -0.00059581564 -0.001617908 -0.0033001709 -379.80867 0 13400 -379.80867 -379.80867 -1.8285341e-06 -1.8847174e-05 -4.6932848e-05 6.029442e-05 -379.80867 0 13500 -379.80867 -379.80867 2.0061618e-06 2.9751739e-07 2.9850911e-06 2.7358768e-06 -379.80867 0 13600 -379.80867 -379.80867 2.1469188e-09 3.1870077e-09 1.9824609e-09 1.271288e-09 -379.80867 0 13613 -379.80867 -379.80867 -3.0050135e-09 -2.7371753e-09 -2.5687674e-09 -3.7090978e-09 -379.80867 0 Loop time of 0.736984 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808351341 -379.808671332 -379.808671332 Force two-norm initial, final = 0.0872779 8.34497e-12 Force max component initial, final = 0.0366344 4.79194e-12 Final line search alpha, max atom move = 1 4.79194e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66705 | 0.66705 | 0.66705 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 1.96 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.11 Other | | 0.05456 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13613 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13613 -379.80823 -379.80823 10.733367 20.563675 26.942829 -15.306401 -379.80823 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13613 -379.80823 -379.80823 10.733367 20.563675 26.942829 -15.306401 -379.80823 0 13700 -379.80855 -379.80855 -1.1163433 -1.8058985 -2.4546192 0.91148802 -379.80855 0 13800 -379.80855 -379.80855 -0.022174917 -0.11473238 -0.05726571 0.10547334 -379.80855 0 13900 -379.80855 -379.80855 0.048539592 0.017978374 0.097107832 0.030532569 -379.80855 0 14000 -379.80855 -379.80855 -0.007441841 -0.0081863701 -0.0073501245 -0.0067890284 -379.80855 0 14100 -379.80855 -379.80855 -5.9902093e-08 -7.4113036e-08 -6.6222906e-08 -3.9370336e-08 -379.80855 0 14151 -379.80855 -379.80855 1.3555926e-08 1.3443674e-08 1.9261849e-08 7.962254e-09 -379.80855 0 Loop time of 0.485558 on 1 procs for 538 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.80822818 -379.808549061 -379.808549061 Force two-norm initial, final = 0.0870722 3.37398e-11 Force max component initial, final = 0.0348046 2.48813e-11 Final line search alpha, max atom move = 1 2.48813e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43931 | 0.43931 | 0.43931 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097313 | 0.0097313 | 0.0097313 | 0.0 | 2.00 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.11 Other | | 0.03587 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14151 -379.80855 -379.80855 8.7026086 19.352278 25.369636 -18.614089 -379.80855 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14151 -379.80855 -379.80855 8.7026086 19.352278 25.369636 -18.614089 -379.80855 0 14200 -379.80884 -379.80884 2.4519181 2.0164826 1.2543702 4.0849015 -379.80884 0 14300 -379.80888 -379.80888 -0.20981095 -0.32710142 -0.2947033 -0.0076281249 -379.80888 0 14400 -379.80888 -379.80888 -0.50994448 0.13391324 -0.82222482 -0.84152187 -379.80888 0 14500 -379.80888 -379.80888 -0.48516126 -0.17066561 -0.64572789 -0.63909029 -379.80888 0 14600 -379.80888 -379.80888 0.0038820599 -0.010754334 0.032491924 -0.010091411 -379.80888 0 14700 -379.80888 -379.80888 0.00064544587 0.00072113204 0.00080510267 0.00041010289 -379.80888 0 14800 -379.80888 -379.80888 8.7177195e-05 0.00015350934 2.6152112e-05 8.1870136e-05 -379.80888 0 14825 -379.80888 -379.80888 -7.0426539e-06 -4.3976847e-06 -1.107838e-05 -5.6518967e-06 -379.80888 0 Loop time of 0.608688 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808553829 -379.808876135 -379.808876135 Force two-norm initial, final = 0.0870213 2.55457e-08 Force max component initial, final = 0.0327694 1.43091e-08 Final line search alpha, max atom move = 1 1.43091e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5498 | 0.5498 | 0.5498 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011656 | 0.011656 | 0.011656 | 0.0 | 1.91 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.12 Other | | 0.04635 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14825 -379.80858 -379.80858 -3.5310161 -9.5405147 -11.987222 10.934689 -379.80858 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14825 -379.80858 -379.80858 -3.5310161 -9.5405147 -11.987222 10.934689 -379.80858 0 14900 -379.80865 -379.80865 -4.2542121 -8.4255891 -5.2887829 0.9517358 -379.80865 0 15000 -379.80866 -379.80866 0.045756615 -0.14558131 0.24173287 0.04111828 -379.80866 0 15052 -379.80866 -379.80866 0.0008225759 2.4245399e-05 -0.00012496678 0.0025684491 -379.80866 0 Loop time of 0.202323 on 1 procs for 227 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808575659 -379.808656058 -379.808656058 Force two-norm initial, final = 0.0436988 7.11008e-06 Force max component initial, final = 0.0154822 3.31726e-06 Final line search alpha, max atom move = 1 3.31726e-06 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18277 | 0.18277 | 0.18277 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039616 | 0.0039616 | 0.0039616 | 0.0 | 1.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.11 Other | | 0.01533 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15052 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15052 -379.80847 -379.80847 -3.9776999 -9.8016435 -12.296422 10.164966 -379.80847 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15052 -379.80847 -379.80847 -3.9776999 -9.8016435 -12.296422 10.164966 -379.80847 0 15100 -379.80854 -379.80854 -12.840649 -11.256864 -12.524799 -14.740282 -379.80854 0 15200 -379.80855 -379.80855 -0.44951893 -0.23834192 -0.34920685 -0.76100802 -379.80855 0 15300 -379.80855 -379.80855 0.090139295 0.13499351 0.11639444 0.019029937 -379.80855 0 15400 -379.80855 -379.80855 0.0012797305 0.0072926033 -0.010480932 0.0070275205 -379.80855 0 15500 -379.80855 -379.80855 -0.0013918047 -0.0012653274 -0.0023119182 -0.00059816847 -379.80855 0 15600 -379.80855 -379.80855 -1.3131344e-08 1.7132414e-08 -1.486394e-08 -4.1662506e-08 -379.80855 0 15650 -379.80855 -379.80855 4.0374863e-08 5.0084023e-08 1.4333552e-07 -7.2294957e-08 -379.80855 0 Loop time of 0.535578 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808468724 -379.808549066 -379.808549066 Force two-norm initial, final = 0.0435963 2.18031e-10 Force max component initial, final = 0.0158823 1.85139e-10 Final line search alpha, max atom move = 1 1.85139e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48268 | 0.48268 | 0.48268 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010653 | 0.010653 | 0.010653 | 0.0 | 1.99 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.04151 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15650 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15650 -379.80847 -379.80847 -4.5302814 -10.15135 -12.716679 9.2771851 -379.80847 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15650 -379.80847 -379.80847 -4.5302814 -10.15135 -12.716679 9.2771851 -379.80847 0 15700 -379.80855 -379.80855 2.0409385 0.10190465 1.8458808 4.1750302 -379.80855 0 15800 -379.80855 -379.80855 -0.1371082 -0.12620822 -0.11982354 -0.16529283 -379.80855 0 15900 -379.80855 -379.80855 -0.065010231 0.054656955 -0.027362833 -0.22232481 -379.80855 0 16000 -379.80855 -379.80855 -0.018964005 -0.030693819 -0.015357628 -0.010840568 -379.80855 0 16100 -379.80855 -379.80855 -6.4234502e-09 6.2479547e-07 3.1773408e-08 -6.7583923e-07 -379.80855 0 16200 -379.80855 -379.80855 -1.2350618e-08 -1.121924e-08 -1.5558546e-08 -1.0274068e-08 -379.80855 0 16239 -379.80855 -379.80855 1.7609023e-08 2.0489025e-08 1.8056731e-08 1.4281314e-08 -379.80855 0 Loop time of 0.52204 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808474297 -379.808554435 -379.808554435 Force two-norm initial, final = 0.0435658 4.27052e-11 Force max component initial, final = 0.0164258 2.64674e-11 Final line search alpha, max atom move = 1 2.64674e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47183 | 0.47183 | 0.47183 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010381 | 0.010381 | 0.010381 | 0.0 | 1.99 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.13 Other | | 0.03905 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16239 -379.80852 -379.80852 2.4904642 5.1251926 6.557209 -4.2110091 -379.80852 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16239 -379.80852 -379.80852 2.4904642 5.1251926 6.557209 -4.2110091 -379.80852 0 16300 -379.80854 -379.80854 -1.9878367 -3.9241742 -2.3907465 0.35141065 -379.80854 0 16400 -379.80854 -379.80854 -0.099684184 -0.11301 -0.45807628 0.27203373 -379.80854 0 16500 -379.80854 -379.80854 0.004090255 0.2339709 -0.39852267 0.17682253 -379.80854 0 16600 -379.80854 -379.80854 0.039008913 0.39009397 -0.27373818 0.00067095658 -379.80854 0 16682 -379.80854 -379.80854 0.00069400078 0.003292278 -0.0023372465 0.0011269708 -379.80854 0 Loop time of 0.402924 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.80851772 -379.808537759 -379.808537759 Force two-norm initial, final = 0.0217719 6.67059e-06 Force max component initial, final = 0.00847018 4.25258e-06 Final line search alpha, max atom move = 1 4.25258e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36412 | 0.36412 | 0.36412 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079582 | 0.0079582 | 0.0079582 | 0.0 | 1.98 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.13 Other | | 0.03026 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16682 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16682 -379.80853 -379.80853 2.3541637 5.0393671 6.4533359 -4.4302118 -379.80853 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16682 -379.80853 -379.80853 2.3541637 5.0393671 6.4533359 -4.4302118 -379.80853 0 16700 -379.80855 -379.80855 -1.2419177 0.52791868 -1.7456049 -2.508067 -379.80855 0 16800 -379.80855 -379.80855 -0.27990375 -0.1123839 0.056018024 -0.78334539 -379.80855 0 16900 -379.80855 -379.80855 -0.19543288 0.17969084 -0.10370784 -0.66228162 -379.80855 0 17000 -379.80855 -379.80855 -0.072588926 0.038178543 -0.18609925 -0.069846071 -379.80855 0 17070 -379.80855 -379.80855 -0.012178722 -0.0079697139 -0.0087160307 -0.019850422 -379.80855 0 Loop time of 0.353702 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808529002 -379.808549067 -379.808549067 Force two-norm initial, final = 0.0217661 6.94136e-05 Force max component initial, final = 0.00833582 2.56411e-05 Final line search alpha, max atom move = 1 2.56411e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31993 | 0.31993 | 0.31993 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068712 | 0.0068712 | 0.0068712 | 0.0 | 1.94 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.12 Other | | 0.02641 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17070 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17070 -379.80853 -379.80853 -1.1333793 -2.5140372 -3.1877112 2.3016105 -379.80853 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17070 -379.80853 -379.80853 -1.1333793 -2.5140372 -3.1877112 2.3016105 -379.80853 0 17100 -379.80854 -379.80854 -1.4101227 -0.37301635 -1.8720752 -1.9852764 -379.80854 0 17200 -379.80854 -379.80854 -0.15777655 -0.29384605 -0.070270169 -0.10921344 -379.80854 0 17300 -379.80854 -379.80854 -0.0005207616 -0.00033549329 -0.0010290591 -0.0001977324 -379.80854 0 17316 -379.80854 -379.80854 -0.00070920921 0.00056371772 -0.0017336819 -0.00095766344 -379.80854 0 Loop time of 0.215289 on 1 procs for 246 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808534924 -379.808539909 -379.808539909 Force two-norm initial, final = 0.0108722 2.88889e-06 Force max component initial, final = 0.0041175 2.23937e-06 Final line search alpha, max atom move = 1 2.23937e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19468 | 0.19468 | 0.19468 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042143 | 0.0042143 | 0.0042143 | 0.0 | 1.96 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.12 Other | | 0.01608 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17316 -379.80853 -379.80853 -1.1567135 -2.5276131 -3.207366 2.2648387 -379.80853 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17316 -379.80853 -379.80853 -1.1567135 -2.5276131 -3.207366 2.2648387 -379.80853 0 17400 -379.80854 -379.80854 1.0139528 -0.10742657 1.6539186 1.4953664 -379.80854 0 17500 -379.80854 -379.80854 0.22918462 0.0084584499 0.51493362 0.1641618 -379.80854 0 17600 -379.80854 -379.80854 0.10343559 0.18242045 -0.035669309 0.16355564 -379.80854 0 17700 -379.80854 -379.80854 -0.00075745536 -0.0058974092 0.0065722449 -0.0029472018 -379.80854 0 17701 -379.80854 -379.80854 -0.0026245293 0.041779594 -0.035107453 -0.014545729 -379.80854 0 Loop time of 0.353229 on 1 procs for 385 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808532746 -379.808537759 -379.808537759 Force two-norm initial, final = 0.0108874 7.755e-05 Force max component initial, final = 0.00414293 5.39675e-05 Final line search alpha, max atom move = 1 5.39675e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31873 | 0.31873 | 0.31873 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006856 | 0.006856 | 0.006856 | 0.0 | 1.94 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.12 Other | | 0.02715 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17701 -379.80854 -379.80854 -1.1935333 -2.5085156 -3.2674246 2.1953404 -379.80854 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17701 -379.80854 -379.80854 -1.1935333 -2.5085156 -3.2674246 2.1953404 -379.80854 0 17800 -379.80854 -379.80854 0.30957429 0.16070599 0.40662398 0.36139292 -379.80854 0 17900 -379.80854 -379.80854 -0.00092056843 0.0051948286 -0.015316827 0.0073602936 -379.80854 0 18000 -379.80854 -379.80854 4.9112999e-06 5.2816713e-05 4.4607801e-05 -8.2690614e-05 -379.80854 0 18073 -379.80854 -379.80854 -3.9161702e-08 -1.091946e-07 -1.7649337e-08 9.3588259e-09 -379.80854 0 Loop time of 0.345842 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808537638 -379.808542605 -379.808542605 Force two-norm initial, final = 0.0108709 4.41581e-09 Force max component initial, final = 0.00422056 9.46196e-10 Final line search alpha, max atom move = 1 9.46196e-10 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3134 | 0.3134 | 0.3134 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065954 | 0.0065954 | 0.0065954 | 0.0 | 1.91 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.12 Other | | 0.0254 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18073 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18073 -379.80854 -379.80854 0.60871403 1.2780702 1.6273702 -1.0792983 -379.80854 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18073 -379.80854 -379.80854 0.60871403 1.2780702 1.6273702 -1.0792983 -379.80854 0 18100 -379.80854 -379.80854 -1.215111 -2.4004972 1.0425666 -2.2874023 -379.80854 0 18200 -379.80854 -379.80854 0.0011910436 0.0020639659 -0.0041835463 0.0056927111 -379.80854 0 18300 -379.80854 -379.80854 0.00018419566 0.00025692108 -0.0010157786 0.0013114445 -379.80854 0 18400 -379.80854 -379.80854 2.0773475e-05 5.8373423e-05 -0.00010360938 0.00010755639 -379.80854 0 18423 -379.80854 -379.80854 -0.00018394022 -5.7523079e-05 0.00030375445 -0.00079805204 -379.80854 0 Loop time of 0.317539 on 1 procs for 350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808538056 -379.808539309 -379.808539309 Force two-norm initial, final = 0.00544325 1.12085e-06 Force max component initial, final = 0.00210211 1.03086e-06 Final line search alpha, max atom move = 1 1.03086e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28665 | 0.28665 | 0.28665 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062387 | 0.0062387 | 0.0062387 | 0.0 | 1.96 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.12 Other | | 0.02419 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18423 -379.80854 -379.80854 0.5999809 1.2725014 1.6212706 -1.0938294 -379.80854 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18423 -379.80854 -379.80854 0.5999809 1.2725014 1.6212706 -1.0938294 -379.80854 0 18500 -379.80854 -379.80854 -0.076744015 -0.31685801 -0.081965834 0.16859179 -379.80854 0 18600 -379.80854 -379.80854 -0.016155671 0.041111736 -0.066445066 -0.023133685 -379.80854 0 18700 -379.80854 -379.80854 0.0025741601 -0.0019589557 -0.0031210174 0.012802453 -379.80854 0 18732 -379.80854 -379.80854 -0.010487685 -0.0050558157 -0.011604756 -0.014802484 -379.80854 0 Loop time of 0.286721 on 1 procs for 309 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808536506 -379.808537759 -379.808537759 Force two-norm initial, final = 0.00544342 2.59335e-05 Force max component initial, final = 0.00209422 1.91206e-05 Final line search alpha, max atom move = 1 1.91206e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25947 | 0.25947 | 0.25947 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054758 | 0.0054758 | 0.0054758 | 0.0 | 1.91 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.12 Other | | 0.02137 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18732 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18732 -379.80854 -379.80854 0.58156177 1.262053 1.6036693 -1.1210369 -379.80854 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18732 -379.80854 -379.80854 0.58156177 1.262053 1.6036693 -1.1210369 -379.80854 0 18800 -379.80854 -379.80854 0.64826668 0.51756166 0.57096585 0.85627252 -379.80854 0 18900 -379.80854 -379.80854 0.0012112156 0.0073471193 0.0043783353 -0.0080918077 -379.80854 0 19000 -379.80854 -379.80854 5.8858199e-06 -4.1309525e-05 2.0031752e-05 3.8935233e-05 -379.80854 0 19100 -379.80854 -379.80854 -7.8889032e-08 9.2338317e-07 -1.2769006e-06 1.1685031e-07 -379.80854 0 19154 -379.80854 -379.80854 -2.7807059e-08 -2.2571178e-08 -1.1424469e-08 -4.942553e-08 -379.80854 0 Loop time of 0.373034 on 1 procs for 422 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808536706 -379.808537958 -379.808537958 Force two-norm initial, final = 0.00543747 7.25222e-11 Force max component initial, final = 0.00207147 6.38434e-11 Final line search alpha, max atom move = 1 6.38434e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33636 | 0.33636 | 0.33636 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007458 | 0.007458 | 0.007458 | 0.0 | 2.00 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.12 Other | | 0.02868 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19154 -379.80854 -379.80854 -0.29263555 -0.63281659 -0.80471916 0.5596291 -379.80854 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19154 -379.80854 -379.80854 -0.29263555 -0.63281659 -0.80471916 0.5596291 -379.80854 0 19200 -379.80854 -379.80854 -0.013902473 -0.097032587 0.062791913 -0.0074667444 -379.80854 0 19300 -379.80854 -379.80854 -0.014264485 0.087981024 -0.018743183 -0.1120313 -379.80854 0 19400 -379.80854 -379.80854 -0.00055382177 0.0040221991 -0.0075071568 0.0018234923 -379.80854 0 19500 -379.80854 -379.80854 0.0019429809 0.00095874243 0.0031134435 0.0017567569 -379.80854 0 19600 -379.80854 -379.80854 2.8323496e-08 -1.5673563e-06 1.0920305e-06 5.6029631e-07 -379.80854 0 19679 -379.80854 -379.80854 5.1111613e-09 6.8734473e-10 3.7353473e-09 1.0910792e-08 -379.80854 0 Loop time of 0.481327 on 1 procs for 525 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808537327 -379.80853764 -379.80853764 Force two-norm initial, final = 0.00272164 1.64422e-11 Force max component initial, final = 0.00103946 1.40935e-11 Final line search alpha, max atom move = 1 1.40935e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43314 | 0.43314 | 0.43314 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096445 | 0.0096445 | 0.0096445 | 0.0 | 2.00 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.03787 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19679 -379.80854 -379.80854 -0.29481317 -0.63419942 -0.80638309 0.556143 -379.80854 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19679 -379.80854 -379.80854 -0.29481317 -0.63419942 -0.80638309 0.556143 -379.80854 0 19700 -379.80854 -379.80854 -0.60111904 -0.59268232 -0.50127904 -0.70939576 -379.80854 0 19800 -379.80854 -379.80854 0.0012255734 0.0013632522 0.0010540596 0.0012594082 -379.80854 0 19900 -379.80854 -379.80854 2.3874483e-06 3.7783529e-06 1.7628184e-06 1.6211735e-06 -379.80854 0 20000 -379.80854 -379.80854 1.0933525e-08 1.1447691e-08 1.048931e-08 1.0863574e-08 -379.80854 0 20072 -379.80854 -379.80854 1.8310249e-09 2.0305921e-09 2.2971716e-09 1.1653112e-09 -379.80854 0 Loop time of 0.36206 on 1 procs for 393 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808537446 -379.808537759 -379.808537759 Force two-norm initial, final = 0.00272167 5.24809e-12 Force max component initial, final = 0.00104161 2.96727e-12 Final line search alpha, max atom move = 1 2.96727e-12 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3269 | 0.3269 | 0.3269 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071998 | 0.0071998 | 0.0071998 | 0.0 | 1.99 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.12 Other | | 0.02744 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20072 -379.80854 -379.80854 0.14831577 0.31729322 0.40402039 -0.2763663 -379.80854 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20072 -379.80854 -379.80854 0.14831577 0.31729322 0.40402039 -0.2763663 -379.80854 0 20100 -379.80854 -379.80854 0.022580618 -0.040013931 0.17195057 -0.064194783 -379.80854 0 20200 -379.80854 -379.80854 0.0016593668 0.0037981715 0.003718287 -0.002538358 -379.80854 0 20300 -379.80854 -379.80854 2.0420362e-05 1.1376299e-05 2.3919991e-05 2.5964797e-05 -379.80854 0 20400 -379.80854 -379.80854 1.4030706e-07 -2.208383e-08 2.4543902e-07 1.9756599e-07 -379.80854 0 20441 -379.80854 -379.80854 5.2787157e-09 4.4924021e-09 6.5055223e-09 4.8382227e-09 -379.80854 0 Loop time of 0.328217 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808537567 -379.808537645 -379.808537645 Force two-norm initial, final = 0.00136079 1.23694e-11 Force max component initial, final = 0.000521876 8.40322e-12 Final line search alpha, max atom move = 1 8.40322e-12 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29684 | 0.29684 | 0.29684 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065176 | 0.0065176 | 0.0065176 | 0.0 | 1.99 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.12 Other | | 0.02439 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20441 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20441 -379.80854 -379.80854 0.14777118 0.31694736 0.40360411 -0.27723792 -379.80854 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20441 -379.80854 -379.80854 0.14777118 0.31694736 0.40360411 -0.27723792 -379.80854 0 20500 -379.80854 -379.80854 -0.043791634 -0.12270287 0.028769201 -0.037441233 -379.80854 0 20600 -379.80854 -379.80854 -6.3984544e-05 0.00013374677 -4.5276595e-05 -0.00028042381 -379.80854 0 20700 -379.80854 -379.80854 -3.9798805e-06 -8.5822554e-06 -1.0439647e-06 -2.3134215e-06 -379.80854 0 20800 -379.80854 -379.80854 -1.088722e-09 9.9875134e-09 -1.244566e-08 -8.0801898e-10 -379.80854 0 20900 -379.80854 -379.80854 4.2305447e-09 3.8557315e-10 6.1668873e-09 6.1391737e-09 -379.80854 0 20922 -379.80854 -379.80854 7.7487976e-10 3.4114972e-09 -3.7329837e-10 -7.1355958e-10 -379.80854 0 Loop time of 0.430416 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808537562 -379.80853764 -379.80853764 Force two-norm initial, final = 0.00136078 5.07352e-12 Force max component initial, final = 0.000521337 4.40664e-12 Final line search alpha, max atom move = 1 4.40664e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38884 | 0.38884 | 0.38884 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086474 | 0.0086474 | 0.0086474 | 0.0 | 2.01 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.12 Other | | 0.03234 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:23 LAMMPS (24 Oct 2018) Lattice spacing in x,y,z = 9.5 9.5 9.5 Created orthogonal box = (0 0 0) to (11.6351 6.71751 318.12) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 15.5134 13.435 16.4545 Created 116 atoms Time spent = 0.000712872 secs 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.06306 ghost atom cutoff = 8.06306 binsize = 4.03153, bins = 3 2 79 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.06306 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.363 | 4.363 | 4.363 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.10578508 -0.10578508 -32.640665 -7.3707211e-28 -7.9425874e-31 -97.921995 -0.10578508 0 100 -364.27711 -364.27711 -21672.426 -30224.262 -30224.262 -4568.7539 -364.27711 0 200 -374.53922 -374.53922 -146.39669 -771.60296 -771.60304 1104.0159 -374.53922 0 300 -374.75086 -374.75086 254.92835 1251.7739 1251.7739 -1738.7628 -374.75086 0 400 -375.0115 -375.0115 875.58434 1942.0447 1942.0447 -1257.3364 -375.0115 0 500 -375.21332 -375.21332 -889.37756 -1269.6501 -1269.6501 -128.83239 -375.21332 0 600 -375.40916 -375.40916 -201.71858 117.88206 117.88206 -840.91985 -375.40916 0 700 -375.56626 -375.56626 -12.609495 -40.7196 -40.7196 43.610717 -375.56626 0 800 -375.80769 -375.80769 -1493.6754 -1626.7212 -1626.7212 -1227.5837 -375.80769 0 900 -375.86101 -375.86101 -1220.3977 -1541.1481 -1541.1481 -578.8969 -375.86101 0 1000 -376.03374 -376.03374 -139.54022 -149.8782 -149.8782 -118.86427 -376.03374 0 1100 -376.21139 -376.21139 -215.85154 -152.08355 -152.08355 -343.38753 -376.21139 0 1200 -376.30658 -376.30658 161.15177 365.23918 365.23918 -247.02304 -376.30658 0 1300 -376.69954 -376.69954 193.62434 94.38011 94.38011 392.11279 -376.69954 0 1400 -376.75181 -376.75181 153.48853 283.25993 283.25993 -106.05427 -376.75181 0 1500 -376.77714 -376.77714 -102.6917 -7.2811876 -7.2811876 -293.51273 -376.77714 0 1600 -376.80634 -376.80634 -391.28546 -260.93612 -260.93612 -651.98414 -376.80634 0 1700 -376.84752 -376.84752 -88.244905 164.83815 164.83815 -594.41101 -376.84752 0 1800 -376.87203 -376.87203 -72.223195 -285.72358 -285.72358 354.77757 -376.87203 0 1900 -376.9687 -376.9687 -459.5033 -538.8146 -538.8146 -300.88072 -376.9687 0 2000 -376.99095 -376.99095 584.5602 862.18588 862.18588 29.308835 -376.99095 0 2100 -377.00671 -377.00671 -600.40967 -634.39989 -634.39989 -532.42922 -377.00671 0 2200 -377.0226 -377.0226 126.41783 39.7595 39.7595 299.73449 -377.0226 0 2300 -377.03301 -377.03301 -248.22723 -87.87001 -87.87001 -568.94168 -377.03301 0 2400 -377.0424 -377.0424 58.999553 -73.140426 -73.140426 323.27951 -377.0424 0 2500 -377.05064 -377.05064 -225.84401 -306.5396 -306.5396 -64.452827 -377.05064 0 2600 -377.07042 -377.07042 -325.31759 -524.45923 -524.45923 72.965674 -377.07042 0 2700 -377.08298 -377.08298 -618.5439 -736.75299 -736.75299 -382.12571 -377.08298 0 2800 -377.09592 -377.09592 -322.65211 -360.19631 -360.19631 -247.5637 -377.09592 0 2900 -377.11518 -377.11518 -309.49444 -468.28404 -468.28404 8.0847503 -377.11518 0 3000 -377.13148 -377.13148 -174.59101 -92.340594 -92.340594 -339.09183 -377.13148 0 3100 -377.16858 -377.16858 -331.6873 -69.73279 -69.73279 -855.59631 -377.16858 0 3200 -377.18003 -377.18003 -80.750539 47.234951 47.234951 -336.72152 -377.18003 0 3300 -377.20819 -377.20819 -221.84013 -132.16557 -132.16557 -401.18925 -377.20819 0 3400 -377.21689 -377.21689 -204.68613 -66.318147 -66.318147 -481.4221 -377.21689 0 3500 -377.22644 -377.22644 -194.14024 -82.422139 -82.422139 -417.57645 -377.22644 0 3600 -377.24416 -377.24416 -637.07785 -237.43677 -237.43677 -1436.36 -377.24416 0 3700 -377.40457 -377.40457 -681.4688 -775.0298 -775.0298 -494.3468 -377.40457 0 3800 -377.41085 -377.41085 -296.99843 -233.2108 -233.2108 -424.57371 -377.41085 0 3900 -377.41847 -377.41847 205.11848 311.97763 311.97763 -8.5998235 -377.41847 0 4000 -377.44279 -377.44279 121.99295 175.04428 175.04428 15.890288 -377.44279 0 4100 -377.44968 -377.44968 -365.07556 -446.05803 -446.05803 -203.11062 -377.44968 0 4200 -377.46305 -377.46305 -11.896682 -4.3227993 -4.3227993 -27.044448 -377.46305 0 4300 -377.4679 -377.4679 14.392415 77.797122 77.797122 -112.417 -377.4679 0 4400 -377.47365 -377.47365 -1586.5989 -1891.7429 -1891.7429 -976.31068 -377.47365 0 4500 -377.48415 -377.48415 210.29885 374.45262 374.45262 -118.0087 -377.48415 0 4600 -377.4874 -377.4874 122.89944 203.62774 203.62774 -38.557176 -377.4874 0 4700 -377.49523 -377.49523 -70.284222 24.823548 24.823548 -260.49976 -377.49523 0 4800 -377.50244 -377.50244 -660.53618 -802.1511 -802.1511 -377.30633 -377.50244 0 4900 -377.51862 -377.51862 -100.12625 -11.085015 -11.085015 -278.20873 -377.51862 0 5000 -377.52395 -377.52395 -290.54279 -365.54355 -365.54355 -140.54127 -377.52395 0 5045 -377.52842 -377.52842 -3.032169 48.692952 48.692952 -106.48241 -377.52842 0 Loop time of 8.73053 on 1 procs for 5045 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.105785078732 -377.528400002 -377.528422401 Force two-norm initial, final = 1.54468 0.873331 Force max component initial, final = 1.51963 0.717871 Final line search alpha, max atom move = 0.00569179 0.00408597 Iterations, force evaluations = 5045 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3696 | 4.3696 | 4.3696 | 0.0 | 50.05 Neigh | 3.7421 | 3.7421 | 3.7421 | 0.0 | 42.86 Comm | 0.25256 | 0.25256 | 0.25256 | 0.0 | 2.89 Output | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3653 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 8046 Dangerous builds = 7092 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5045 -70.201174 -70.201174 108169.65 297163.35 -93428.862 120774.47 -70.201174 0 5100 -291.04827 -291.04827 54672.515 280397.94 -94674.029 -21706.36 -291.04827 0 5200 -361.44374 -361.44374 -632.6177 -3740.3156 -1680.4415 3522.904 -361.44374 0 5300 -371.33491 -371.33491 654.76021 3860.8053 876.6052 -2773.1299 -371.33491 0 5400 -376.43966 -376.43966 -3432.9551 -1863.7753 -3997.2416 -4437.8483 -376.43966 0 5500 -377.8915 -377.8915 -5.5862549 -2076.7744 2123.0569 -63.041222 -377.8915 0 5600 -378.25116 -378.25116 -92.434599 -1105.9215 945.14314 -116.52545 -378.25116 0 5700 -378.84221 -378.84221 205.16635 42.182731 431.97707 141.33925 -378.84221 0 5800 -379.13749 -379.13749 -40.904715 -136.80825 92.328789 -78.234688 -379.13749 0 5900 -379.18128 -379.18128 -55.765224 -54.240672 -72.536746 -40.518255 -379.18128 0 6000 -379.22996 -379.22996 6.4607758 143.06771 55.679218 -179.3646 -379.22996 0 6100 -379.42729 -379.42729 325.5623 -254.64427 313.69812 917.63306 -379.42729 0 6200 -379.46602 -379.46602 -57.766627 -60.271142 -3.6043001 -109.42444 -379.46602 0 6300 -379.47411 -379.47411 -1.5104971 4.3537828 1.6507465 -10.53602 -379.47411 0 6400 -379.4895 -379.4895 -55.065477 -79.120508 -53.815715 -32.260208 -379.4895 0 6500 -379.51872 -379.51872 -50.695773 -61.672606 -41.251982 -49.162731 -379.51872 0 6600 -379.52911 -379.52911 -7.9684856 21.247058 -26.584789 -18.567726 -379.52911 0 6700 -379.55797 -379.55797 1113.7001 1793.918 328.08446 1219.0978 -379.55797 0 6800 -379.72497 -379.72497 -112.36444 -87.390255 -100.53845 -149.1646 -379.72497 0 6900 -379.94154 -379.94154 -798.49044 -1353.2287 381.21489 -1423.4575 -379.94154 0 7000 -380.75377 -380.75377 -1132.6428 -2328.6749 -361.38703 -707.86636 -380.75377 0 7100 -381.33118 -381.33118 111.28809 -333.23616 330.63815 336.46227 -381.33118 0 7200 -381.6467 -381.6467 -100.74968 -261.32906 -80.039134 39.11915 -381.6467 0 7300 -381.97488 -381.97488 47.426721 130.14003 -18.057447 30.197582 -381.97488 0 7400 -382.3107 -382.3107 118.86438 535.19525 -1469.2496 1290.6475 -382.3107 0 7500 -382.44976 -382.44976 -1291.8148 -2367.8487 -922.87281 -584.72291 -382.44976 0 7600 -382.87858 -382.87858 -592.50412 -981.8587 -355.74127 -439.9124 -382.87858 0 7700 -383.18019 -383.18019 -509.02151 -351.73068 -582.86119 -592.47265 -383.18019 0 7800 -383.81187 -383.81187 821.97782 1885.3055 898.98017 -318.35216 -383.81187 0 7900 -384.68347 -384.68347 34.658154 -116.80184 -1833.0974 2053.8737 -384.68347 0 8000 -385.16341 -385.16341 422.31261 2155.3107 -430.96725 -457.40559 -385.16341 0 8100 -386.00661 -386.00661 560.51068 2882.84 -1562.8035 361.49549 -386.00661 0 8200 -387.98038 -387.98038 -855.00686 -890.43461 441.5403 -2116.1263 -387.98038 0 8300 -389.06997 -389.06997 630.01383 -105.17092 480.79502 1514.4174 -389.06997 0 8400 -389.21251 -389.21251 -33.574729 -30.649556 -71.484302 1.4096717 -389.21251 0 8500 -389.26659 -389.26659 67.836132 137.23959 38.766612 27.502194 -389.26659 0 8600 -389.29591 -389.29591 17.803106 4.5299389 28.663314 20.216064 -389.29591 0 8700 -389.29733 -389.29733 1.0525424 17.181765 -10.000968 -4.0231696 -389.29733 0 8800 -389.29762 -389.29762 18.902688 21.048087 5.5269169 30.133059 -389.29762 0 8900 -389.29769 -389.29769 8.0904618 19.317051 0.29847582 4.6558583 -389.29769 0 9000 -389.2977 -389.2977 -8.2544958 -16.552941 -9.1184456 0.90789885 -389.2977 0 9100 -389.29774 -389.29774 -1.8263495 -6.932557 0.92719972 0.52630873 -389.29774 0 9200 -389.29774 -389.29774 0.32140289 0.41442721 0.71662926 -0.16684779 -389.29774 0 9300 -389.29774 -389.29774 0.022503873 0.051654845 0.0080513918 0.0078053832 -389.29774 0 9400 -389.29774 -389.29774 -0.007958239 -0.035856465 0.0043226286 0.0076591196 -389.29774 0 9500 -389.29774 -389.29774 0.0022925624 0.0014964207 0.0037645245 0.0016167419 -389.29774 0 9600 -389.29774 -389.29774 4.0543732e-06 0.00033510229 0.0006459628 -0.00096890197 -389.29774 0 9700 -389.29774 -389.29774 1.4951613e-05 5.4748968e-05 -4.3081069e-06 -5.5860221e-06 -389.29774 0 9800 -389.29774 -389.29774 -2.077294e-08 -2.5890143e-08 -1.9042543e-08 -1.7386135e-08 -389.29774 0 9900 -389.29774 -389.29774 -2.7047653e-08 -4.3219104e-08 -5.9943751e-09 -3.192948e-08 -389.29774 0 9935 -389.29774 -389.29774 1.6068908e-09 -7.2790774e-09 4.7044618e-09 7.3952882e-09 -389.29774 0 Loop time of 4.62124 on 1 procs for 4890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -70.2011736711 -389.297741245 -389.297741245 Force two-norm initial, final = 382.658 1.67196e-11 Force max component initial, final = 340.05 8.84527e-12 Final line search alpha, max atom move = 1 8.84527e-12 Iterations, force evaluations = 4890 9588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1111 | 4.1111 | 4.1111 | 0.0 | 88.96 Neigh | 0.08765 | 0.08765 | 0.08765 | 0.0 | 1.90 Comm | 0.096355 | 0.096355 | 0.096355 | 0.0 | 2.09 Output | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3252 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201 ave 2201 max 2201 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: 15888 ave 15888 max 15888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15888 Ave neighs/atom = 136.966 Neighbor list builds = 205 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9935 -335.27426 -335.27426 33142.407 18734.333 10086.145 70606.745 -335.27426 0 10000 -381.54714 -381.54714 3168.5987 7564.3737 9337.6073 -7396.1849 -381.54714 0 10100 -383.71665 -383.71665 -48.833391 -236.6581 103.34905 -13.191124 -383.71665 0 10200 -383.7501 -383.7501 9.0993849 5.0647249 8.3141805 13.919249 -383.7501 0 10300 -383.75015 -383.75015 -0.40193136 -0.38746273 -0.47170509 -0.34662627 -383.75015 0 10400 -383.75015 -383.75015 0.01752236 0.013374218 -0.036364468 0.075557329 -383.75015 0 10500 -383.75015 -383.75015 -0.0027782374 -0.004351201 0.002632333 -0.0066158442 -383.75015 0 10600 -383.75015 -383.75015 0.00046529294 0.0005513682 0.00043738547 0.00040712515 -383.75015 0 10611 -383.75015 -383.75015 0.00012090273 8.7216596e-05 0.00096887916 -0.00069338755 -383.75015 0 Loop time of 0.623964 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.274255129 -383.750147444 -383.750147444 Force two-norm initial, final = 91.8449 1.55558e-06 Force max component initial, final = 83.9596 1.21062e-06 Final line search alpha, max atom move = 1 1.21062e-06 Iterations, force evaluations = 676 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54425 | 0.54425 | 0.54425 | 0.0 | 87.22 Neigh | 0.020044 | 0.020044 | 0.020044 | 0.0 | 3.21 Comm | 0.012986 | 0.012986 | 0.012986 | 0.0 | 2.08 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.04586 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206 ave 2206 max 2206 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: 14980 ave 14980 max 14980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14980 Ave neighs/atom = 129.138 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10611 -350.23195 -350.23195 23828.672 15676.748 7196.8252 48612.443 -350.23195 0 10700 -372.75406 -372.75406 -7776.3559 -6944.2936 -10328.775 -6055.9986 -372.75406 0 10800 -378.1454 -378.1454 2999.9564 2725.6827 3111.6205 3162.5659 -378.1454 0 10900 -379.43999 -379.43999 -278.8201 807.81994 -107.64337 -1536.6369 -379.43999 0 11000 -379.50916 -379.50916 -19.513518 -7.3722912 -43.178274 -7.9899896 -379.50916 0 11100 -379.51005 -379.51005 8.4608808 2.2336381 35.40517 -12.256166 -379.51005 0 11200 -379.51007 -379.51007 1.6923656 2.0819187 2.1518059 0.84337227 -379.51007 0 11300 -379.51008 -379.51008 -2.7270093 -3.3520001 -0.9485145 -3.8805132 -379.51008 0 11400 -379.51008 -379.51008 0.14534513 0.40298714 0.2080522 -0.17500395 -379.51008 0 11500 -379.51008 -379.51008 0.01857772 0.00074445257 0.013354309 0.041634399 -379.51008 0 11600 -379.51008 -379.51008 0.00084741781 0.00078869373 0.00090683904 0.00084672068 -379.51008 0 11700 -379.51008 -379.51008 -1.6711733e-07 -1.3919768e-07 -1.5604363e-07 -2.0611069e-07 -379.51008 0 11800 -379.51008 -379.51008 2.5969213e-09 9.3478492e-10 7.5951394e-09 -7.3916056e-10 -379.51008 0 11839 -379.51008 -379.51008 -6.5269246e-09 -6.9006927e-09 -1.423595e-09 -1.1256486e-08 -379.51008 0 Loop time of 1.08351 on 1 procs for 1228 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -350.231952965 -379.510082292 -379.510082292 Force two-norm initial, final = 65.9243 1.72844e-11 Force max component initial, final = 60.6455 1.40139e-11 Final line search alpha, max atom move = 1 1.40139e-11 Iterations, force evaluations = 1228 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95174 | 0.95174 | 0.95174 | 0.0 | 87.84 Neigh | 0.026252 | 0.026252 | 0.026252 | 0.0 | 2.42 Comm | 0.023096 | 0.023096 | 0.023096 | 0.0 | 2.13 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.12 Other | | 0.08091 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2221 ave 2221 max 2221 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: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11839 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11839 -379.5429 -379.5429 -123.51306 -210.69848 -155.31416 -4.5265487 -379.5429 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11839 -379.5429 -379.5429 -123.51306 -210.69848 -155.31416 -4.5265487 -379.5429 0 11900 -379.54481 -379.54481 -2.1871059 -2.2889134 -0.81995002 -3.4524542 -379.54481 0 12000 -379.54487 -379.54487 -0.28065703 0.49585734 -0.32357539 -1.014253 -379.54487 0 12100 -379.54487 -379.54487 -0.00032178862 -0.00075551911 0.001947282 -0.0021571287 -379.54487 0 12200 -379.54487 -379.54487 2.6678949e-07 5.3715408e-07 -1.3807523e-07 4.0128962e-07 -379.54487 0 12300 -379.54487 -379.54487 2.5087299e-08 5.257747e-08 -3.899846e-09 2.6584273e-08 -379.54487 0 12334 -379.54487 -379.54487 -1.7353426e-08 -1.844711e-08 -2.9686512e-08 -3.9266553e-09 -379.54487 0 Loop time of 0.44278 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.542901626 -379.544870333 -379.544870333 Force two-norm initial, final = 0.357652 4.59857e-11 Force max component initial, final = 0.273937 3.85879e-11 Final line search alpha, max atom move = 1 3.85879e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3941 | 0.3941 | 0.3941 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092604 | 0.0092604 | 0.0092604 | 0.0 | 2.09 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.13 Other | | 0.03877 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12334 -379.5271 -379.5271 66.939988 112.95056 81.8565 6.012906 -379.5271 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12334 -379.5271 -379.5271 66.939988 112.95056 81.8565 6.012906 -379.5271 0 12400 -379.5276 -379.5276 5.42012 9.701171 4.6248282 1.9343608 -379.5276 0 12500 -379.52761 -379.52761 0.25023493 2.3176215 -1.3736314 -0.19328532 -379.52761 0 12600 -379.52761 -379.52761 0.045669401 0.20123134 0.022539771 -0.08676291 -379.52761 0 12700 -379.52761 -379.52761 -0.00081875119 -0.041629419 0.026978671 0.012194495 -379.52761 0 12747 -379.52761 -379.52761 0.010156151 0.014953128 0.0060634567 0.0094518666 -379.52761 0 Loop time of 0.370395 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.527096197 -379.527609867 -379.527609867 Force two-norm initial, final = 0.189725 2.46472e-05 Force max component initial, final = 0.146815 1.94382e-05 Final line search alpha, max atom move = 1 1.94382e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33338 | 0.33338 | 0.33338 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077126 | 0.0077126 | 0.0077126 | 0.0 | 2.08 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.12 Other | | 0.02877 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12747 -379.50958 -379.50958 66.156722 110.19912 82.265894 6.0051512 -379.50958 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12747 -379.50958 -379.50958 66.156722 110.19912 82.265894 6.0051512 -379.50958 0 12800 -379.51006 -379.51006 -0.86525045 5.1300796 -9.6991942 1.9733632 -379.51006 0 12900 -379.51008 -379.51008 2.5562281 4.7068114 -1.8366306 4.7985035 -379.51008 0 13000 -379.51008 -379.51008 -0.069956366 0.20382437 0.36972372 -0.78341718 -379.51008 0 13100 -379.51008 -379.51008 0.0011234317 -0.014625556 0.033415558 -0.015419707 -379.51008 0 13122 -379.51008 -379.51008 0.0089612118 0.012164687 0.009024546 0.0056944021 -379.51008 0 Loop time of 0.342218 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.509575455 -379.510080821 -379.510080821 Force two-norm initial, final = 0.187532 2.13218e-05 Force max component initial, final = 0.143257 1.58153e-05 Final line search alpha, max atom move = 1 1.58153e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30641 | 0.30641 | 0.30641 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070457 | 0.0070457 | 0.0070457 | 0.0 | 2.06 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.14 Other | | 0.02821 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13122 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13122 -379.49177 -379.49177 65.282599 107.37657 82.490195 5.9810282 -379.49177 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13122 -379.49177 -379.49177 65.282599 107.37657 82.490195 5.9810282 -379.49177 0 13200 -379.49226 -379.49226 -0.051574768 -4.2554694 -2.9634009 7.064146 -379.49226 0 13300 -379.49227 -379.49227 -0.55705123 -1.0579417 -0.52415929 -0.089052684 -379.49227 0 13400 -379.49227 -379.49227 -0.016074298 0.020939384 -0.071570119 0.0024078393 -379.49227 0 13500 -379.49227 -379.49227 -7.5308902e-05 0.0019754411 -0.0011658042 -0.0010355636 -379.49227 0 13599 -379.49227 -379.49227 1.0184102e-07 8.1907779e-08 1.1451774e-07 1.0909755e-07 -379.49227 0 Loop time of 0.430437 on 1 procs for 477 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.491769937 -379.49226899 -379.49226899 Force two-norm initial, final = 0.185164 2.53831e-10 Force max component initial, final = 0.139604 1.48903e-10 Final line search alpha, max atom move = 1 1.48903e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088952 | 0.0088952 | 0.0088952 | 0.0 | 2.07 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.13 Other | | 0.03336 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13599 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13599 -379.47367 -379.47367 64.577263 104.62013 82.626195 6.485463 -379.47367 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13599 -379.47367 -379.47367 64.577263 104.62013 82.626195 6.485463 -379.47367 0 13600 -379.47367 -379.47367 -29.396558 -10.690805 -20.825129 -56.673739 -379.47367 0 13700 -379.47416 -379.47416 4.4858526 2.8750092 2.6555621 7.9269864 -379.47416 0 13800 -379.47416 -379.47416 -0.15687147 -0.40380006 0.077845849 -0.14466021 -379.47416 0 13900 -379.47416 -379.47416 0.00062212861 0.022738978 -0.0083211177 -0.012551475 -379.47416 0 14000 -379.47416 -379.47416 2.4465401e-05 4.4075307e-06 1.0086115e-05 5.8902558e-05 -379.47416 0 14100 -379.47416 -379.47416 1.914021e-07 1.7697517e-07 1.7482967e-07 2.2240146e-07 -379.47416 0 14172 -379.47416 -379.47416 -2.6471407e-09 -4.6372429e-09 2.338004e-09 -5.6421832e-09 -379.47416 0 Loop time of 0.517647 on 1 procs for 573 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.473665856 -379.474164907 -379.474164907 Force two-norm initial, final = 0.182871 1.87042e-11 Force max component initial, final = 0.136036 7.33672e-12 Final line search alpha, max atom move = 1 7.33672e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46565 | 0.46565 | 0.46565 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010841 | 0.010841 | 0.010841 | 0.0 | 2.09 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.04042 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14172 -379.45527 -379.45527 64.065552 102.14436 82.753547 7.2987502 -379.45527 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14172 -379.45527 -379.45527 64.065552 102.14436 82.753547 7.2987502 -379.45527 0 14200 -379.45574 -379.45574 2.0072214 -6.134106 3.2805644 8.8752058 -379.45574 0 14300 -379.45577 -379.45577 -5.4647206 -1.24769 -4.3954802 -10.750992 -379.45577 0 14400 -379.45577 -379.45577 0.10575551 0.9248198 -1.7706877 1.1631344 -379.45577 0 14500 -379.45577 -379.45577 -0.17400172 0.22240807 -0.10868376 -0.63572947 -379.45577 0 14600 -379.45577 -379.45577 -0.14283568 -0.080943328 -0.23790188 -0.10966184 -379.45577 0 14700 -379.45577 -379.45577 -0.06724402 -0.079326857 -0.10058698 -0.02181822 -379.45577 0 14800 -379.45577 -379.45577 -0.058237577 -0.018903706 0.016222941 -0.17203197 -379.45577 0 14880 -379.45577 -379.45577 -0.00052052324 -0.0004110806 0.00012175649 -0.0012722456 -379.45577 0 Loop time of 0.651938 on 1 procs for 708 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.455267162 -379.455768568 -379.455768568 Force two-norm initial, final = 0.18092 6.2971e-06 Force max component initial, final = 0.132831 1.65452e-06 Final line search alpha, max atom move = 1 1.65452e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58122 | 0.58122 | 0.58122 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012824 | 0.012824 | 0.012824 | 0.0 | 1.97 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.12 Other | | 0.05699 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14880 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14880 -379.43658 -379.43658 63.970852 100.92095 82.967106 8.0244999 -379.43658 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14880 -379.43658 -379.43658 63.970852 100.92095 82.967106 8.0244999 -379.43658 0 14900 -379.43705 -379.43705 -3.1377094 -3.667021 -0.51792887 -5.2281784 -379.43705 0 15000 -379.43708 -379.43708 -1.1255126 -2.2117998 0.63179383 -1.7965319 -379.43708 0 15100 -379.43709 -379.43709 0.025706463 0.037652043 0.10489614 -0.065428797 -379.43709 0 15200 -379.43709 -379.43709 0.0030921817 -0.003828993 -7.4779028e-05 0.013180317 -379.43709 0 15300 -379.43709 -379.43709 -3.4871454e-05 -3.9076754e-05 -3.0876604e-05 -3.4661005e-05 -379.43709 0 15400 -379.43709 -379.43709 2.7791462e-09 1.51207e-09 2.2656697e-09 4.5596989e-09 -379.43709 0 15438 -379.43709 -379.43709 -4.5818736e-10 1.7822847e-09 -6.1415631e-09 2.9847164e-09 -379.43709 0 Loop time of 0.524566 on 1 procs for 558 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.436578676 -379.437085148 -379.437085148 Force two-norm initial, final = 0.180279 9.94444e-12 Force max component initial, final = 0.131254 7.98826e-12 Final line search alpha, max atom move = 1 7.98826e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47309 | 0.47309 | 0.47309 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 2.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.12 Other | | 0.03946 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15438 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15438 -379.41762 -379.41762 65.323646 102.25957 83.656855 10.054512 -379.41762 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15438 -379.41762 -379.41762 65.323646 102.25957 83.656855 10.054512 -379.41762 0 15500 -379.41813 -379.41813 1.0367362 -0.27368194 0.52398305 2.8599075 -379.41813 0 15600 -379.41814 -379.41814 -0.96710427 -0.21177174 -1.4677491 -1.2217919 -379.41814 0 15700 -379.41814 -379.41814 -0.19113618 0.017248872 -0.22826005 -0.36239736 -379.41814 0 15800 -379.41814 -379.41814 -0.0010504439 0.001121019 -0.0032932505 -0.00097910024 -379.41814 0 15900 -379.41814 -379.41814 -8.0835218e-05 7.3416244e-05 -0.0010538852 0.00073796331 -379.41814 0 16000 -379.41814 -379.41814 -2.6604294e-07 -2.9515822e-06 1.8414758e-06 3.1197757e-07 -379.41814 0 16100 -379.41814 -379.41814 -1.1970915e-08 -1.8300015e-08 -1.2787588e-08 -4.8251433e-09 -379.41814 0 16179 -379.41814 -379.41814 1.0688461e-09 1.7403408e-09 7.4450853e-10 7.2168904e-10 -379.41814 0 Loop time of 0.692851 on 1 procs for 741 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.417621582 -379.418140047 -379.418140047 Force two-norm initial, final = 0.18262 3.73237e-12 Force max component initial, final = 0.133009 2.26385e-12 Final line search alpha, max atom move = 1 2.26385e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62609 | 0.62609 | 0.62609 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014301 | 0.014301 | 0.014301 | 0.0 | 2.06 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.13 Other | | 0.05143 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16179 -379.39844 -379.39844 66.974997 104.58821 84.128354 12.208429 -379.39844 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16179 -379.39844 -379.39844 66.974997 104.58821 84.128354 12.208429 -379.39844 0 16200 -379.39894 -379.39894 0.48722403 6.2936884 -5.1784879 0.34647153 -379.39894 0 16300 -379.39897 -379.39897 0.7790922 5.5278218 -6.8937551 3.7032099 -379.39897 0 16400 -379.39897 -379.39897 -0.042160531 -0.12110155 0.057915714 -0.063295755 -379.39897 0 16500 -379.39897 -379.39897 -0.0026760291 -0.010330302 -0.017155781 0.019457995 -379.39897 0 16600 -379.39897 -379.39897 0.00086024667 0.0010777761 0.00057560269 0.00092736126 -379.39897 0 16700 -379.39897 -379.39897 -1.7579686e-08 -1.9467702e-08 -1.864497e-08 -1.4626386e-08 -379.39897 0 16732 -379.39897 -379.39897 6.3230655e-10 2.6974961e-10 -7.0150047e-10 2.3286705e-09 -379.39897 0 Loop time of 0.495846 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.39843663 -379.398971866 -379.398971866 Force two-norm initial, final = 0.185803 6.61528e-12 Force max component initial, final = 0.136053 3.02933e-12 Final line search alpha, max atom move = 1 3.02933e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44619 | 0.44619 | 0.44619 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 2.09 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.0386 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16732 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16732 -379.37907 -379.37907 67.297433 104.29222 84.187524 13.412557 -379.37907 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16732 -379.37907 -379.37907 67.297433 104.29222 84.187524 13.412557 -379.37907 0 16800 -379.3796 -379.3796 -2.6972303 -2.3907879 -3.0498515 -2.6510514 -379.3796 0 16900 -379.37961 -379.37961 -0.27719279 -0.49106198 0.15565951 -0.49617589 -379.37961 0 17000 -379.37961 -379.37961 -0.030374195 -0.26101621 -0.0098725336 0.17976616 -379.37961 0 17100 -379.37961 -379.37961 -0.0071564577 -0.093205337 -0.0052262254 0.07696219 -379.37961 0 17200 -379.37961 -379.37961 -0.0002644559 -0.00021101428 -0.00018703591 -0.00039531752 -379.37961 0 17300 -379.37961 -379.37961 5.6135183e-06 5.1528769e-06 5.5788898e-06 6.1087883e-06 -379.37961 0 17400 -379.37961 -379.37961 -5.9903069e-08 -6.3906076e-08 -6.2174704e-08 -5.3628427e-08 -379.37961 0 17406 -379.37961 -379.37961 -2.2915198e-09 1.447874e-08 -1.1266804e-09 -2.022662e-08 -379.37961 0 Loop time of 0.61878 on 1 procs for 674 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.379071492 -379.379614722 -379.379614722 Force two-norm initial, final = 0.186088 3.40054e-11 Force max component initial, final = 0.135683 2.63154e-11 Final line search alpha, max atom move = 1 2.63154e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55846 | 0.55846 | 0.55846 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 2.11 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.13 Other | | 0.04634 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17406 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17406 -379.35954 -379.35954 66.601757 101.65496 84.308557 13.841753 -379.35954 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17406 -379.35954 -379.35954 66.601757 101.65496 84.308557 13.841753 -379.35954 0 17500 -379.36007 -379.36007 -1.0216263 0.92846695 -1.5410874 -2.4522585 -379.36007 0 17600 -379.36008 -379.36008 0.50469229 -0.38510449 1.0359001 0.86328131 -379.36008 0 17700 -379.36008 -379.36008 -0.08673421 -0.054289563 -0.43007293 0.22415986 -379.36008 0 17800 -379.36008 -379.36008 0.1005959 0.19057827 0.034101562 0.077107857 -379.36008 0 17805 -379.36008 -379.36008 -0.001661564 -2.9030915e-05 -0.0044239241 -0.00053173708 -379.36008 0 Loop time of 0.362533 on 1 procs for 399 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.359538085 -379.360075552 -379.360075552 Force two-norm initial, final = 0.184062 1.45658e-05 Force max component initial, final = 0.132267 5.75675e-06 Final line search alpha, max atom move = 1 5.75675e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32716 | 0.32716 | 0.32716 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007422 | 0.007422 | 0.007422 | 0.0 | 2.05 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.13 Other | | 0.02739 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17805 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17805 -379.33982 -379.33982 66.593937 101.54241 84.227518 14.011878 -379.33982 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17805 -379.33982 -379.33982 66.593937 101.54241 84.227518 14.011878 -379.33982 0 17900 -379.34034 -379.34034 -1.8874586 -7.6636884 -2.7203958 4.7217083 -379.34034 0 18000 -379.34034 -379.34034 -0.21445379 -0.10745234 -0.22254836 -0.31336068 -379.34034 0 18100 -379.34034 -379.34034 -0.063912217 -0.19932807 0.0072400114 0.00035140467 -379.34034 0 18200 -379.34034 -379.34034 -0.022754533 0.00026679628 -0.22793297 0.15940258 -379.34034 0 18300 -379.34034 -379.34034 0.0032809492 -0.002981403 0.010298518 0.0025257327 -379.34034 0 18400 -379.34034 -379.34034 0.00089795966 -0.0025485318 0.007293107 -0.0020506963 -379.34034 0 18500 -379.34034 -379.34034 0.0028413969 0.0021296007 0.0038718273 0.0025227625 -379.34034 0 18600 -379.34034 -379.34034 -1.4103802e-09 4.6423828e-09 -5.4226074e-09 -3.4509159e-09 -379.34034 0 18663 -379.34034 -379.34034 -1.0052162e-09 6.4716616e-09 1.5342594e-09 -1.102157e-08 -379.34034 0 Loop time of 0.774208 on 1 procs for 858 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.339816973 -379.340341018 -379.340341018 Force two-norm initial, final = 0.184134 1.82634e-11 Force max component initial, final = 0.132135 1.43425e-11 Final line search alpha, max atom move = 1 1.43425e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69532 | 0.69532 | 0.69532 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015683 | 0.015683 | 0.015683 | 0.0 | 2.03 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.13 Other | | 0.06208 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18663 -379.31988 -379.31988 65.866104 99.703301 84.266268 13.628743 -379.31988 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18663 -379.31988 -379.31988 65.866104 99.703301 84.266268 13.628743 -379.31988 0 18700 -379.32038 -379.32038 -2.7889059 -3.1874525 -2.8244372 -2.3548281 -379.32038 0 18800 -379.32039 -379.32039 0.53299149 1.3029993 -0.51131994 0.80729511 -379.32039 0 18900 -379.32039 -379.32039 0.34863486 0.46523293 0.81904466 -0.23837299 -379.32039 0 19000 -379.32039 -379.32039 0.060894031 -0.10817289 0.087641629 0.20321336 -379.32039 0 19100 -379.32039 -379.32039 -0.0031732289 -0.013687051 0.0011607869 0.0030065771 -379.32039 0 19146 -379.32039 -379.32039 3.8842278e-05 0.0001530821 2.0863217e-05 -5.7418487e-05 -379.32039 0 Loop time of 0.426339 on 1 procs for 483 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.319878145 -379.320391756 -379.320391756 Force two-norm initial, final = 0.182664 4.22159e-07 Force max component initial, final = 0.129755 1.99238e-07 Final line search alpha, max atom move = 1 1.99238e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3841 | 0.3841 | 0.3841 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086925 | 0.0086925 | 0.0086925 | 0.0 | 2.04 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.13 Other | | 0.03292 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19146 -379.2997 -379.2997 66.071448 100.34096 84.365283 13.508098 -379.2997 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19146 -379.2997 -379.2997 66.071448 100.34096 84.365283 13.508098 -379.2997 0 19200 -379.3002 -379.3002 11.740684 0.80975939 20.540693 13.871601 -379.3002 0 19300 -379.30021 -379.30021 -0.12708731 0.11784818 -0.084868811 -0.41424129 -379.30021 0 19355 -379.30021 -379.30021 0.035571261 0.073076467 0.023586784 0.010050532 -379.30021 0 Loop time of 0.183677 on 1 procs for 209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.299701842 -379.300206973 -379.300206973 Force two-norm initial, final = 0.183542 0.000147692 Force max component initial, final = 0.130598 9.51189e-05 Final line search alpha, max atom move = 1 9.51189e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16531 | 0.16531 | 0.16531 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038676 | 0.0038676 | 0.0038676 | 0.0 | 2.11 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.13 Other | | 0.01424 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19355 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19355 -379.27928 -379.27928 66.578696 101.3402 84.742777 13.653114 -379.27928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19355 -379.27928 -379.27928 66.578696 101.3402 84.742777 13.653114 -379.27928 0 19400 -379.27977 -379.27977 2.3093791 1.3624444 3.8402376 1.7254553 -379.27977 0 19500 -379.27977 -379.27977 1.1365387 -0.2876083 2.9934881 0.70373635 -379.27977 0 19600 -379.27978 -379.27978 0.85504845 1.1143742 1.02983 0.42094121 -379.27978 0 19700 -379.27978 -379.27978 0.83351455 0.30079691 1.4205162 0.77923051 -379.27978 0 19800 -379.27978 -379.27978 -0.026693298 -0.0050973307 -0.052069435 -0.022913128 -379.27978 0 19900 -379.27978 -379.27978 -8.2696516e-05 7.2521457e-05 -6.0429422e-05 -0.00026018158 -379.27978 0 20000 -379.27978 -379.27978 5.1209774e-07 1.0995673e-07 9.5576048e-07 4.7057602e-07 -379.27978 0 20036 -379.27978 -379.27978 2.4467158e-08 6.0688467e-08 5.1155343e-08 -3.8442335e-08 -379.27978 0 Loop time of 0.618238 on 1 procs for 681 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.279275657 -379.279777415 -379.279777415 Force two-norm initial, final = 0.185038 2.96047e-10 Force max component initial, final = 0.131912 7.90016e-11 Final line search alpha, max atom move = 1 7.90016e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55678 | 0.55678 | 0.55678 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 2.03 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.12 Other | | 0.048 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20036 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20036 -379.2586 -379.2586 67.391709 102.61382 85.453508 14.107803 -379.2586 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20036 -379.2586 -379.2586 67.391709 102.61382 85.453508 14.107803 -379.2586 0 20100 -379.2591 -379.2591 4.2003775 3.2219085 2.2546017 7.1246222 -379.2591 0 20200 -379.2591 -379.2591 -0.12690398 -0.59084731 0.59545404 -0.38531867 -379.2591 0 20300 -379.2591 -379.2591 0.00072660844 0.0068558963 0.013816276 -0.018492347 -379.2591 0 20361 -379.2591 -379.2591 -0.0034520691 -0.0030538582 0.0039910539 -0.011293403 -379.2591 0 Loop time of 0.297649 on 1 procs for 325 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.258600813 -379.259104154 -379.259104154 Force two-norm initial, final = 0.187124 1.91505e-05 Force max component initial, final = 0.133582 1.47022e-05 Final line search alpha, max atom move = 1 1.47022e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26786 | 0.26786 | 0.26786 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061204 | 0.0061204 | 0.0061204 | 0.0 | 2.06 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.12 Other | | 0.02325 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20361 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20361 -379.23769 -379.23769 67.887844 103.65196 85.903455 14.108114 -379.23769 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20361 -379.23769 -379.23769 67.887844 103.65196 85.903455 14.108114 -379.23769 0 20400 -379.23818 -379.23818 3.1042045 9.495889 1.6219014 -1.8051768 -379.23818 0 20500 -379.23819 -379.23819 0.57261081 0.12917218 1.2930387 0.29562157 -379.23819 0 20600 -379.23819 -379.23819 0.12910369 0.46127369 -0.10705272 0.033090098 -379.23819 0 20700 -379.23819 -379.23819 0.30566492 0.47578019 -0.071005485 0.51222006 -379.23819 0 20800 -379.23819 -379.23819 0.00056325935 0.0026405867 0.0026700668 -0.0036208754 -379.23819 0 20900 -379.23819 -379.23819 1.8389991e-05 -1.7916587e-07 5.6332393e-05 -9.8325362e-07 -379.23819 0 21000 -379.23819 -379.23819 1.5968976e-06 2.0433536e-06 1.549658e-06 1.1976812e-06 -379.23819 0 21011 -379.23819 -379.23819 -9.0383228e-09 -6.0583277e-08 4.6800131e-08 -1.3331822e-08 -379.23819 0 Loop time of 0.593681 on 1 procs for 650 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.237689374 -379.238193944 -379.238193944 Force two-norm initial, final = 0.188715 3.22899e-10 Force max component initial, final = 0.134946 8.30325e-11 Final line search alpha, max atom move = 1 8.30325e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53179 | 0.53179 | 0.53179 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012326 | 0.012326 | 0.012326 | 0.0 | 2.08 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.13 Other | | 0.04863 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21011 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21011 -379.21655 -379.21655 68.661254 105.65374 86.414593 13.915428 -379.21655 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21011 -379.21655 -379.21655 68.661254 105.65374 86.414593 13.915428 -379.21655 0 21100 -379.21706 -379.21706 -1.599776 -1.9657655 4.1421036 -6.9756661 -379.21706 0 21200 -379.21706 -379.21706 -0.0078786267 0.034446672 0.098162859 -0.15624541 -379.21706 0 21300 -379.21706 -379.21706 -0.00013000313 -0.0099848296 0.0056081597 0.0039866606 -379.21706 0 21400 -379.21706 -379.21706 -3.3681558e-05 -3.5496463e-05 -4.1260672e-05 -2.4287538e-05 -379.21706 0 21491 -379.21706 -379.21706 -1.6856806e-08 -2.11354e-08 3.1978134e-08 -6.1413152e-08 -379.21706 0 Loop time of 0.421075 on 1 procs for 480 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.216551428 -379.217057647 -379.217057647 Force two-norm initial, final = 0.191253 9.53067e-11 Force max component initial, final = 0.137565 7.99653e-11 Final line search alpha, max atom move = 1 7.99653e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38067 | 0.38067 | 0.38067 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085096 | 0.0085096 | 0.0085096 | 0.0 | 2.02 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.13 Other | | 0.03128 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21491 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21491 -379.1952 -379.1952 69.632611 107.8548 87.14911 13.893918 -379.1952 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21491 -379.1952 -379.1952 69.632611 107.8548 87.14911 13.893918 -379.1952 0 21500 -379.19559 -379.19559 -20.323996 -34.653053 2.863918 -29.182854 -379.19559 0 21600 -379.19571 -379.19571 0.84357958 -0.1534151 2.5744654 0.10968849 -379.19571 0 21700 -379.19571 -379.19571 -0.19643938 0.0035533088 -0.72080318 0.12793174 -379.19571 0 21800 -379.19571 -379.19571 0.1045878 0.12547206 0.24744019 -0.059148867 -379.19571 0 21900 -379.19571 -379.19571 -0.005162635 0.041576506 -0.0039476775 -0.053116734 -379.19571 0 22000 -379.19571 -379.19571 -3.2965021e-06 1.8058814e-05 -8.9496276e-06 -1.8998693e-05 -379.19571 0 22100 -379.19571 -379.19571 -2.9110073e-09 6.2495097e-09 -6.5149476e-09 -8.4675841e-09 -379.19571 0 22131 -379.19571 -379.19571 5.8015239e-09 9.4118528e-09 8.2028548e-10 7.1724335e-09 -379.19571 0 Loop time of 0.573405 on 1 procs for 640 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.195198217 -379.195707421 -379.195707421 Force two-norm initial, final = 0.194197 1.61519e-11 Force max component initial, final = 0.140444 1.22564e-11 Final line search alpha, max atom move = 1 1.22564e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51688 | 0.51688 | 0.51688 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011636 | 0.011636 | 0.011636 | 0.0 | 2.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.04408 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22131 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22131 -379.17365 -379.17365 71.254091 111.02884 88.325133 14.408299 -379.17365 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22131 -379.17365 -379.17365 71.254091 111.02884 88.325133 14.408299 -379.17365 0 22200 -379.17416 -379.17416 -1.8096992 -1.518737 -1.8048052 -2.1055555 -379.17416 0 22300 -379.17416 -379.17416 0.011422405 0.094276088 -0.23593193 0.17592306 -379.17416 0 22400 -379.17416 -379.17416 2.7825007e-05 6.2441681e-06 -0.00011554437 0.00019277523 -379.17416 0 22500 -379.17416 -379.17416 8.9893736e-09 -3.114046e-08 8.5595583e-09 4.9549023e-08 -379.17416 0 22579 -379.17416 -379.17416 7.3175722e-10 1.2062475e-09 7.3329161e-10 2.5573249e-10 -379.17416 0 Loop time of 0.410384 on 1 procs for 448 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.173648212 -379.17416361 -379.17416361 Force two-norm initial, final = 0.198494 2.88149e-12 Force max component initial, final = 0.144591 1.57095e-12 Final line search alpha, max atom move = 1 1.57095e-12 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37026 | 0.37026 | 0.37026 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083838 | 0.0083838 | 0.0083838 | 0.0 | 2.04 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.12 Other | | 0.03115 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22579 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22579 -379.15193 -379.15193 72.905502 114.30138 89.512502 14.902624 -379.15193 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22579 -379.15193 -379.15193 72.905502 114.30138 89.512502 14.902624 -379.15193 0 22600 -379.15243 -379.15243 7.393883 13.516497 5.9827722 2.6823798 -379.15243 0 22700 -379.15245 -379.15245 -0.5424556 -0.3398245 -0.3478891 -0.9396532 -379.15245 0 22800 -379.15245 -379.15245 -0.26791768 -0.242768 -0.39414507 -0.16683999 -379.15245 0 22900 -379.15245 -379.15245 -0.43159984 -0.66461544 -0.30478438 -0.32539971 -379.15245 0 23000 -379.15245 -379.15245 -0.034171728 -0.092505609 -0.024188796 0.014179222 -379.15245 0 23100 -379.15245 -379.15245 -0.0018717993 0.0077558348 -0.010806265 -0.0025649682 -379.15245 0 23200 -379.15245 -379.15245 -0.00058179415 -0.0023382336 0.00223978 -0.0016469287 -379.15245 0 23300 -379.15245 -379.15245 9.7999466e-08 -1.9729001e-06 1.8376657e-05 -1.6109759e-05 -379.15245 0 23400 -379.15245 -379.15245 5.4530957e-09 -7.1804446e-09 8.1835938e-09 1.5356138e-08 -379.15245 0 23425 -379.15245 -379.15245 -2.214848e-09 -2.0671728e-09 5.9884762e-10 -5.1762187e-09 -379.15245 0 Loop time of 0.755263 on 1 procs for 846 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.151927031 -379.15244828 -379.15244828 Force two-norm initial, final = 0.202899 8.34253e-12 Force max component initial, final = 0.148867 6.74184e-12 Final line search alpha, max atom move = 1 6.74184e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68115 | 0.68115 | 0.68115 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 2.03 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.14 Other | | 0.05752 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23425 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23425 -379.13006 -379.13006 74.32349 117.18468 90.624124 15.161671 -379.13006 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23425 -379.13006 -379.13006 74.32349 117.18468 90.624124 15.161671 -379.13006 0 23500 -379.13058 -379.13058 0.27666516 1.131102 -4.1040078 3.8029013 -379.13058 0 23600 -379.13058 -379.13058 -0.0076900626 -0.028351246 -0.034472177 0.039753235 -379.13058 0 23700 -379.13058 -379.13058 0.0033080957 0.010376007 0.010153817 -0.010605537 -379.13058 0 23800 -379.13058 -379.13058 0.0010000118 0.0008322866 0.00098748243 0.0011802665 -379.13058 0 23900 -379.13058 -379.13058 1.4774112e-06 7.8348216e-07 1.7775936e-06 1.8711578e-06 -379.13058 0 23978 -379.13058 -379.13058 -2.4410243e-09 -1.9500222e-09 -1.1539233e-09 -4.2191274e-09 -379.13058 0 Loop time of 0.491012 on 1 procs for 553 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.130056022 -379.130582988 -379.130582988 Force two-norm initial, final = 0.206846 1.35836e-11 Force max component initial, final = 0.152636 5.4958e-12 Final line search alpha, max atom move = 1 5.4958e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44168 | 0.44168 | 0.44168 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 2.10 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.13 Other | | 0.03827 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23978 -379.10806 -379.10806 75.944907 120.3822 91.795674 15.656851 -379.10806 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23978 -379.10806 -379.10806 75.944907 120.3822 91.795674 15.656851 -379.10806 0 24000 -379.10857 -379.10857 4.5502429 11.936626 4.0050708 -2.2909677 -379.10857 0 24100 -379.10859 -379.10859 0.61637616 0.31517378 0.5236006 1.0103541 -379.10859 0 24200 -379.10859 -379.10859 0.052190946 -0.30869805 0.096467107 0.36880378 -379.10859 0 24300 -379.10859 -379.10859 0.063958592 -0.34118725 0.24690127 0.28616176 -379.10859 0 24400 -379.10859 -379.10859 -0.00085273648 2.2928143e-05 -0.00094212684 -0.0016390107 -379.10859 0 24500 -379.10859 -379.10859 -0.00017005426 -0.00026810937 -0.00015205319 -9.0000224e-05 -379.10859 0 24600 -379.10859 -379.10859 1.4106566e-07 1.7664027e-07 1.1580635e-07 1.3075035e-07 -379.10859 0 24689 -379.10859 -379.10859 2.9611395e-09 4.6113712e-09 -1.2276977e-09 5.499745e-09 -379.10859 0 Loop time of 0.638128 on 1 procs for 711 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.108057405 -379.108590514 -379.108590514 Force two-norm initial, final = 0.211179 1.07172e-11 Force max component initial, final = 0.156816 7.16463e-12 Final line search alpha, max atom move = 1 7.16463e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57605 | 0.57605 | 0.57605 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 2.04 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.12 Other | | 0.04812 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24689 -379.08596 -379.08596 77.472241 123.38634 92.979093 16.051287 -379.08596 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24689 -379.08596 -379.08596 77.472241 123.38634 92.979093 16.051287 -379.08596 0 24700 -379.08641 -379.08641 3.1274307 94.402326 -93.723504 8.7034709 -379.08641 0 24800 -379.08649 -379.08649 1.498437 1.7372844 3.5790309 -0.82100428 -379.08649 0 24900 -379.08649 -379.08649 0.049609646 -0.027748528 0.11686421 0.05971326 -379.08649 0 24943 -379.08649 -379.08649 -0.010131482 0.010509136 -0.013875373 -0.027028208 -379.08649 0 Loop time of 0.228001 on 1 procs for 254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.085955686 -379.086492851 -379.086492851 Force two-norm initial, final = 0.215315 4.4053e-05 Force max component initial, final = 0.160745 3.52137e-05 Final line search alpha, max atom move = 1 3.52137e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20619 | 0.20619 | 0.20619 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045493 | 0.0045493 | 0.0045493 | 0.0 | 2.00 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.12 Other | | 0.01694 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24943 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24943 -379.06376 -379.06376 78.273739 124.90046 94.163915 15.756837 -379.06376 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24943 -379.06376 -379.06376 78.273739 124.90046 94.163915 15.756837 -379.06376 0 25000 -379.06429 -379.06429 -1.4015731 0.43432177 -8.8116637 4.1726227 -379.06429 0 25100 -379.0643 -379.0643 -0.047357704 0.19750104 -0.14493209 -0.19464206 -379.0643 0 25180 -379.0643 -379.0643 -0.0026727547 0.021347045 0.0011702593 -0.030535568 -379.0643 0 Loop time of 0.239753 on 1 procs for 237 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.063760844 -379.064298041 -379.064298041 Force two-norm initial, final = 0.217864 5.11173e-05 Force max component initial, final = 0.162733 3.97872e-05 Final line search alpha, max atom move = 1 3.97872e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21727 | 0.21727 | 0.21727 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050969 | 0.0050969 | 0.0050969 | 0.0 | 2.13 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.11 Other | | 0.01708 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25180 -379.04147 -379.04147 79.165828 126.2939 95.46788 15.735704 -379.04147 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25180 -379.04147 -379.04147 79.165828 126.2939 95.46788 15.735704 -379.04147 0 25200 -379.04199 -379.04199 -3.1121157 -15.203826 4.5946764 1.2728028 -379.04199 0 25300 -379.04201 -379.04201 1.0478097 0.59592646 1.6051038 0.9423989 -379.04201 0 25400 -379.04201 -379.04201 0.14223295 0.13916774 0.10052242 0.1870087 -379.04201 0 25500 -379.04201 -379.04201 0.094573709 0.1544396 0.079252691 0.050028833 -379.04201 0 25600 -379.04201 -379.04201 -0.0024721368 0.0051965905 -0.010622132 -0.0019908685 -379.04201 0 25681 -379.04201 -379.04201 4.1961343e-05 -0.00022551268 4.6625569e-05 0.00030477114 -379.04201 0 Loop time of 0.459834 on 1 procs for 501 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.041471383 -379.042009992 -379.042009992 Force two-norm initial, final = 0.220425 5.01353e-07 Force max component initial, final = 0.164564 3.97149e-07 Final line search alpha, max atom move = 1 3.97149e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41355 | 0.41355 | 0.41355 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010019 | 0.010019 | 0.010019 | 0.0 | 2.18 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.13 Other | | 0.03557 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25681 -379.0191 -379.0191 79.916396 127.60854 96.564922 15.575722 -379.0191 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25681 -379.0191 -379.0191 79.916396 127.60854 96.564922 15.575722 -379.0191 0 25700 -379.01962 -379.01962 6.786914 3.9920656 9.2183722 7.1503041 -379.01962 0 25800 -379.01963 -379.01963 9.3617174 5.8969981 11.593637 10.594517 -379.01963 0 25900 -379.01964 -379.01964 -0.84560901 -0.75264575 -0.71090482 -1.0732765 -379.01964 0 26000 -379.01964 -379.01964 -0.41058362 -0.3585677 -0.38894898 -0.48423416 -379.01964 0 26100 -379.01964 -379.01964 0.0088865334 -0.026999726 0.063309446 -0.0096501201 -379.01964 0 26200 -379.01964 -379.01964 9.9199267e-07 7.1609805e-06 -9.5172096e-07 -3.2332815e-06 -379.01964 0 26300 -379.01964 -379.01964 1.1290982e-07 -1.8976925e-07 2.8575222e-07 2.4274649e-07 -379.01964 0 26395 -379.01964 -379.01964 -1.7424493e-10 4.962682e-11 -2.3698098e-09 1.7974482e-09 -379.01964 0 Loop time of 0.656488 on 1 procs for 714 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.019095841 -379.01963858 -379.01963858 Force two-norm initial, final = 0.222751 4.4898e-12 Force max component initial, final = 0.166293 3.08853e-12 Final line search alpha, max atom move = 1 3.08853e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59045 | 0.59045 | 0.59045 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 2.07 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.19 Other | | 0.05104 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26395 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26395 -378.99665 -378.99665 80.563013 128.66257 97.719379 15.307087 -378.99665 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26395 -378.99665 -378.99665 80.563013 128.66257 97.719379 15.307087 -378.99665 0 26400 -378.99701 -378.99701 -113.35352 65.802313 -113.70011 -292.16275 -378.99701 0 26500 -378.9972 -378.9972 -2.2802717 -3.7171824 -1.0502642 -2.0733686 -378.9972 0 26600 -378.9972 -378.9972 -0.79352614 -1.2278548 -0.50373062 -0.64899297 -378.9972 0 26700 -378.9972 -378.9972 -0.16137986 -0.30729363 -0.01553261 -0.16131335 -378.9972 0 26800 -378.9972 -378.9972 -0.00034118777 -0.00030533362 -0.00029092667 -0.00042730301 -378.9972 0 26900 -378.9972 -378.9972 -9.564893e-08 -3.0343464e-07 7.4200242e-09 9.0678241e-09 -378.9972 0 27000 -378.9972 -378.9972 -3.2062524e-09 -2.5737338e-09 -1.9085257e-08 1.2040233e-08 -378.9972 0 27056 -378.9972 -378.9972 2.4225392e-09 2.4561388e-09 -4.1476569e-09 8.9591356e-09 -378.9972 0 Loop time of 0.605264 on 1 procs for 661 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.996653453 -378.997201103 -378.997201103 Force two-norm initial, final = 0.224873 1.38671e-11 Force max component initial, final = 0.167683 1.16769e-11 Final line search alpha, max atom move = 1 1.16769e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54486 | 0.54486 | 0.54486 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 2.22 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.12 Other | | 0.0461 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27056 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27056 -378.97417 -378.97417 80.804523 128.77219 98.533889 15.107493 -378.97417 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27056 -378.97417 -378.97417 80.804523 128.77219 98.533889 15.107493 -378.97417 0 27100 -378.97471 -378.97471 -5.1078486 -0.29330586 -2.0117209 -13.018519 -378.97471 0 27200 -378.97472 -378.97472 0.15108936 0.11193891 0.17645613 0.16487304 -378.97472 0 27300 -378.97472 -378.97472 -2.9083357e-05 -0.00097522157 -3.4914742e-05 0.00092288624 -378.97472 0 27317 -378.97472 -378.97472 0.002991393 0.0038931739 0.0015650811 0.003515924 -378.97472 0 Loop time of 0.235961 on 1 procs for 261 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.974165103 -378.97471778 -378.97471778 Force two-norm initial, final = 0.225826 7.15403e-06 Force max component initial, final = 0.167842 5.0745e-06 Final line search alpha, max atom move = 1 5.0745e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21237 | 0.21237 | 0.21237 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049012 | 0.0049012 | 0.0049012 | 0.0 | 2.08 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.12 Other | | 0.01834 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27317 -378.95165 -378.95165 80.934712 128.51354 99.2108 15.079792 -378.95165 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 605.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27317 -378.95165 -378.95165 80.934712 128.51354 99.2108 15.079792 -378.95165 0 27400 -378.9522 -378.9522 0.40869322 -0.47128721 1.7417293 -0.04436246 -378.9522 0 27500 -378.95221 -378.95221 -0.51574504 -0.13930068 -1.0531434 -0.35479105 -378.95221 0 27600 -378.95221 -378.95221 0.044977861 0.18606326 0.065014002 -0.11614368 -378.95221 0 27700 -378.95221 -378.95221 -0.078696414 -0.12568303 -0.075481635 -0.034924574 -378.95221 0 27800 -378.95221 -378.95221 1.5424366e-06 4.0559932e-05 0.00011562836 -0.00015156099 -378.95221 0 27900 -378.95221 -378.95221 -3.7125903e-07 -4.5773015e-07 -3.6858845e-07 -2.8745849e-07 -378.95221 0 27993 -378.95221 -378.95221 7.948967e-09 3.815927e-09 1.2397608e-08 7.6333656e-09 -378.95221 0 Loop time of 0.583425 on 1 procs for 676 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.951649299 -378.952207605 -378.952207605 Force two-norm initial, final = 0.226333 2.25788e-11 Force max component initial, final = 0.16752 1.61621e-11 Final line search alpha, max atom move = 1 1.61621e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52551 | 0.52551 | 0.52551 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 2.08 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.12 Other | | 0.04498 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27993 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27993 -378.92913 -378.92913 81.096646 128.29123 99.91055 15.088161 -378.92913 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27993 -378.92913 -378.92913 81.096646 128.29123 99.91055 15.088161 -378.92913 0 28000 -378.92957 -378.92957 -13.733217 -3.3874448 -37.672845 -0.13936251 -378.92957 0 28100 -378.92969 -378.92969 -0.40650643 0.42624313 -4.2937164 2.647954 -378.92969 0 28200 -378.92969 -378.92969 -0.042558335 -0.029596863 -0.055066431 -0.043011712 -378.92969 0 28300 -378.92969 -378.92969 -0.00066004412 -0.00043398546 -0.00075731615 -0.00078883075 -378.92969 0 28400 -378.92969 -378.92969 1.1192353e-07 -1.8417478e-06 6.0310994e-07 1.5744084e-06 -378.92969 0 28405 -378.92969 -378.92969 -3.0656626e-07 -2.8861088e-07 -3.3477676e-07 -2.9631113e-07 -378.92969 0 Loop time of 0.363008 on 1 procs for 412 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.929125594 -378.929689567 -378.929689567 Force two-norm initial, final = 0.226899 7.41046e-10 Force max component initial, final = 0.167245 4.3647e-10 Final line search alpha, max atom move = 1 4.3647e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32466 | 0.32466 | 0.32466 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010285 | 0.010285 | 0.010285 | 0.0 | 2.83 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.13 Other | | 0.02751 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28405 -378.90661 -378.90661 81.113205 128.03281 100.58857 14.71823 -378.90661 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28405 -378.90661 -378.90661 81.113205 128.03281 100.58857 14.71823 -378.90661 0 28500 -378.90718 -378.90718 2.0654845 1.7951486 2.7924366 1.6088682 -378.90718 0 28600 -378.90718 -378.90718 -0.096528672 0.1435587 -0.24441 -0.18873472 -378.90718 0 28700 -378.90718 -378.90718 -0.037591413 -0.04022982 -0.0097377572 -0.062806663 -378.90718 0 28800 -378.90718 -378.90718 0.0010711636 0.00091251463 0.0012648108 0.0010361653 -378.90718 0 28900 -378.90718 -378.90718 7.5595639e-09 -1.4253409e-08 1.9792797e-08 1.7139303e-08 -378.90718 0 28952 -378.90718 -378.90718 2.4722592e-09 -1.29918e-09 6.8859532e-09 1.8300043e-09 -378.90718 0 Loop time of 0.485571 on 1 procs for 547 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.906612471 -378.907179322 -378.907179322 Force two-norm initial, final = 0.227351 1.02787e-11 Force max component initial, final = 0.166924 8.97845e-12 Final line search alpha, max atom move = 1 8.97845e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43763 | 0.43763 | 0.43763 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010153 | 0.010153 | 0.010153 | 0.0 | 2.09 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.12 Other | | 0.03709 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28952 -378.88412 -378.88412 79.073885 123.67962 100.39828 13.143753 -378.88412 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28952 -378.88412 -378.88412 79.073885 123.67962 100.39828 13.143753 -378.88412 0 29000 -378.88467 -378.88467 -12.249445 1.6353711 -12.453583 -25.930122 -378.88467 0 29100 -378.88468 -378.88468 0.12989588 0.21219955 0.34951669 -0.1720286 -378.88468 0 29200 -378.88468 -378.88468 -0.0084534924 0.10510807 -0.23789564 0.1074271 -378.88468 0 29300 -378.88468 -378.88468 0.0028085095 0.011862417 -0.022753542 0.019316654 -378.88468 0 29400 -378.88468 -378.88468 -5.512696e-06 -1.4968376e-05 -7.7866818e-06 6.2169697e-06 -378.88468 0 29455 -378.88468 -378.88468 -1.5349876e-09 -4.8375895e-09 1.4600209e-09 -1.2273941e-09 -378.88468 0 Loop time of 0.446561 on 1 procs for 503 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.884115895 -378.884680383 -378.884680383 Force two-norm initial, final = 0.223053 8.70933e-12 Force max component initial, final = 0.161262 6.30775e-12 Final line search alpha, max atom move = 1 6.30775e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40123 | 0.40123 | 0.40123 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094545 | 0.0094545 | 0.0094545 | 0.0 | 2.12 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.12 Other | | 0.03524 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29455 -378.86163 -378.86163 77.401545 120.36351 99.96309 11.878031 -378.86163 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29455 -378.86163 -378.86163 77.401545 120.36351 99.96309 11.878031 -378.86163 0 29500 -378.86217 -378.86217 -9.1052512 -2.3732227 -15.24063 -9.7019011 -378.86217 0 29600 -378.86219 -378.86219 -1.2938368 -2.187192 1.9665777 -3.6608962 -378.86219 0 29700 -378.86219 -378.86219 -0.9685943 -0.50097124 -1.3024933 -1.1023184 -378.86219 0 29800 -378.86219 -378.86219 -0.033894113 0.017150801 -0.32697578 0.20814264 -378.86219 0 29900 -378.86219 -378.86219 0.022120076 0.033521928 0.020665168 0.012173131 -378.86219 0 30000 -378.86219 -378.86219 -1.8628401e-05 8.6917083e-05 -2.2774133e-05 -0.00012002815 -378.86219 0 30038 -378.86219 -378.86219 1.0548917e-06 7.0757235e-06 -3.6543387e-06 -2.5670957e-07 -378.86219 0 Loop time of 0.517981 on 1 procs for 583 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.86162794 -378.862188549 -378.862188549 Force two-norm initial, final = 0.219634 1.25967e-08 Force max component initial, final = 0.156952 9.22681e-09 Final line search alpha, max atom move = 1 9.22681e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46574 | 0.46574 | 0.46574 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 2.13 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.13 Other | | 0.04038 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30038 -378.83914 -378.83914 74.184123 113.65482 98.839306 10.058238 -378.83914 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30038 -378.83914 -378.83914 74.184123 113.65482 98.839306 10.058238 -378.83914 0 30100 -378.83968 -378.83968 2.8975546 -4.0172921 8.8351682 3.8747877 -378.83968 0 30200 -378.8397 -378.8397 0.011940438 0.12970119 -0.068177103 -0.025702771 -378.8397 0 30300 -378.8397 -378.8397 0.00045721298 0.00086243137 0.00035874282 0.00015046476 -378.8397 0 30400 -378.8397 -378.8397 -1.0881573e-07 -1.01344e-07 -1.8681937e-07 -3.8283816e-08 -378.8397 0 30500 -378.8397 -378.8397 -5.4756523e-09 -9.5698899e-09 -4.7073926e-09 -2.1496743e-09 -378.8397 0 30502 -378.8397 -378.8397 -4.5826096e-09 -5.3030553e-09 -4.71681e-09 -3.7279636e-09 -378.8397 0 Loop time of 0.415545 on 1 procs for 464 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.839138603 -378.83969544 -378.83969544 Force two-norm initial, final = 0.212512 1.5775e-11 Force max component initial, final = 0.148215 6.91574e-12 Final line search alpha, max atom move = 1 6.91574e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3746 | 0.3746 | 0.3746 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085518 | 0.0085518 | 0.0085518 | 0.0 | 2.06 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.13 Other | | 0.03175 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30502 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30502 -378.81664 -378.81664 73.106163 111.22488 98.850321 9.2432921 -378.81664 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30502 -378.81664 -378.81664 73.106163 111.22488 98.850321 9.2432921 -378.81664 0 30600 -378.81719 -378.81719 3.3600926 8.0306507 -1.3205115 3.3701385 -378.81719 0 30700 -378.8172 -378.8172 0.5658069 1.1645829 0.6735859 -0.14074813 -378.8172 0 30800 -378.8172 -378.8172 0.0089570212 -0.00036392973 0.024620686 0.0026143073 -378.8172 0 30900 -378.8172 -378.8172 -0.00020693949 -0.00020122129 0.00011183769 -0.00053143488 -378.8172 0 31000 -378.8172 -378.8172 -2.4454617e-07 4.8960838e-07 -6.9200957e-07 -5.3123732e-07 -378.8172 0 31068 -378.8172 -378.8172 1.8038237e-08 1.7286445e-08 2.6575954e-08 1.0252313e-08 -378.8172 0 Loop time of 0.510354 on 1 procs for 566 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.816641264 -378.817195324 -378.817195324 Force two-norm initial, final = 0.210429 4.3595e-11 Force max component initial, final = 0.145056 3.46615e-11 Final line search alpha, max atom move = 1 3.46615e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45758 | 0.45758 | 0.45758 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010497 | 0.010497 | 0.010497 | 0.0 | 2.06 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.12 Other | | 0.04157 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31068 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31068 -378.79413 -378.79413 70.879358 105.51161 98.700731 8.4257295 -378.79413 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31068 -378.79413 -378.79413 70.879358 105.51161 98.700731 8.4257295 -378.79413 0 31100 -378.79466 -378.79466 0.60355528 -11.464615 14.212422 -0.93714107 -378.79466 0 31200 -378.79468 -378.79468 -0.13626043 -0.39624582 0.025718522 -0.038253987 -378.79468 0 31300 -378.79468 -378.79468 0.060733732 0.090163619 0.054045125 0.037992454 -378.79468 0 31400 -378.79468 -378.79468 0.0008176866 -0.0010898443 0.00010343309 0.003439471 -378.79468 0 31500 -378.79468 -378.79468 1.4167486e-07 1.0869431e-07 2.6064758e-07 5.56827e-08 -378.79468 0 31575 -378.79468 -378.79468 -1.8003393e-08 -2.8594305e-08 -9.6391714e-09 -1.5776703e-08 -378.79468 0 Loop time of 0.447355 on 1 procs for 507 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.794129069 -378.794682726 -378.794682726 Force two-norm initial, final = 0.205323 4.50172e-11 Force max component initial, final = 0.137613 3.72946e-11 Final line search alpha, max atom move = 1 3.72946e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39905 | 0.39905 | 0.39905 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 3.03 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.0341 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31575 -378.7716 -378.7716 67.688493 98.782772 98.460879 5.8218274 -378.7716 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31575 -378.7716 -378.7716 67.688493 98.782772 98.460879 5.8218274 -378.7716 0 31600 -378.77212 -378.77212 5.4127733 12.676995 2.632199 0.92912569 -378.77212 0 31700 -378.77215 -378.77215 0.9728474 1.1017881 0.047752144 1.769002 -378.77215 0 31800 -378.77215 -378.77215 0.16502449 -0.05518192 0.18045251 0.36980287 -378.77215 0 31900 -378.77215 -378.77215 0.013049457 0.072717473 -0.085152639 0.051583539 -378.77215 0 32000 -378.77215 -378.77215 -0.00030785249 -0.00028747856 -0.00030414187 -0.00033193703 -378.77215 0 32100 -378.77215 -378.77215 -1.7575109e-06 -3.5910442e-07 -9.7109156e-07 -3.9423368e-06 -378.77215 0 32200 -378.77215 -378.77215 -1.6686245e-11 2.8270045e-09 -3.203227e-09 3.2616378e-10 -378.77215 0 32227 -378.77215 -378.77215 5.5895551e-10 1.3618848e-09 7.6745732e-10 -4.5247563e-10 -378.77215 0 Loop time of 0.600231 on 1 procs for 652 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.771597841 -378.772146644 -378.772146644 Force two-norm initial, final = 0.199307 4.04985e-12 Force max component initial, final = 0.128844 1.77635e-12 Final line search alpha, max atom move = 1 1.77635e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53877 | 0.53877 | 0.53877 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 2.33 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.13 Other | | 0.04656 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32227 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32227 -378.74903 -378.74903 65.354036 93.73798 98.331736 3.9923906 -378.74903 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32227 -378.74903 -378.74903 65.354036 93.73798 98.331736 3.9923906 -378.74903 0 32300 -378.74957 -378.74957 -1.0261824 -0.97459095 0.066160459 -2.1701167 -378.74957 0 32400 -378.74958 -378.74958 0.33238134 1.0583569 -0.71529859 0.65408572 -378.74958 0 32500 -378.74958 -378.74958 -0.00513711 -0.0050762759 -0.0064249143 -0.0039101397 -378.74958 0 32585 -378.74958 -378.74958 -2.2532013e-05 0.0019056767 -0.00080810704 -0.0011651657 -378.74958 0 Loop time of 0.323185 on 1 procs for 358 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.749032748 -378.749579312 -378.749579312 Force two-norm initial, final = 0.195057 3.11638e-06 Force max component initial, final = 0.128261 2.48572e-06 Final line search alpha, max atom move = 1 2.48572e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29036 | 0.29036 | 0.29036 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064745 | 0.0064745 | 0.0064745 | 0.0 | 2.00 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.12 Other | | 0.02589 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32585 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32585 -378.72643 -378.72643 63.137859 88.409933 98.256979 2.7466644 -378.72643 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32585 -378.72643 -378.72643 63.137859 88.409933 98.256979 2.7466644 -378.72643 0 32600 -378.72692 -378.72692 2.4339985 27.202683 -30.862307 10.96162 -378.72692 0 32700 -378.72697 -378.72697 -0.41576695 2.8147257 -3.4525982 -0.60942832 -378.72697 0 32800 -378.72698 -378.72698 -0.20946366 -0.054086728 -0.26543669 -0.30886754 -378.72698 0 32900 -378.72698 -378.72698 0.0001061937 0.0014675576 0.0015805212 -0.0027294977 -378.72698 0 33000 -378.72698 -378.72698 -3.2800287e-07 -4.0644116e-07 -1.2608193e-07 -4.5148552e-07 -378.72698 0 33080 -378.72698 -378.72698 -4.2289421e-09 -1.1650034e-08 -7.3806391e-09 6.3438467e-09 -378.72698 0 Loop time of 0.455479 on 1 procs for 495 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.726427896 -378.726975556 -378.726975556 Force two-norm initial, final = 0.190839 2.17008e-11 Force max component initial, final = 0.128167 1.51965e-11 Final line search alpha, max atom move = 1 1.51965e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41023 | 0.41023 | 0.41023 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093474 | 0.0093474 | 0.0093474 | 0.0 | 2.05 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.12 Other | | 0.03524 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33080 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33080 -378.70379 -378.70379 61.378595 83.658985 98.231687 2.2451136 -378.70379 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33080 -378.70379 -378.70379 61.378595 83.658985 98.231687 2.2451136 -378.70379 0 33100 -378.70429 -378.70429 -2.7947506 2.5317451 -0.29340754 -10.622589 -378.70429 0 33200 -378.70434 -378.70434 0.6934241 0.86921741 0.62888368 0.58217122 -378.70434 0 33300 -378.70434 -378.70434 -0.081817736 -0.021930265 -0.091168934 -0.13235401 -378.70434 0 33400 -378.70434 -378.70434 0.0014825774 0.0017167968 0.0021634293 0.00056750607 -378.70434 0 33500 -378.70434 -378.70434 -1.7137645e-08 5.5428557e-09 -2.5573024e-08 -3.1382768e-08 -378.70434 0 33539 -378.70434 -378.70434 -9.9764839e-10 8.6673862e-11 -5.4044829e-09 2.3248639e-09 -378.70434 0 Loop time of 0.40176 on 1 procs for 459 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.703787984 -378.704337555 -378.704337555 Force two-norm initial, final = 0.18733 1.04648e-11 Force max component initial, final = 0.128137 7.04982e-12 Final line search alpha, max atom move = 1 7.04982e-12 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3615 | 0.3615 | 0.3615 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083292 | 0.0083292 | 0.0083292 | 0.0 | 2.07 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.12 Other | | 0.03134 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33539 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33539 -378.68111 -378.68111 60.040906 80.53452 98.117046 1.4711507 -378.68111 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33539 -378.68111 -378.68111 60.040906 80.53452 98.117046 1.4711507 -378.68111 0 33600 -378.68165 -378.68165 -2.8429665 -5.0130166 -5.0366652 1.5207824 -378.68165 0 33700 -378.68166 -378.68166 1.0091428 1.3653295 0.85119606 0.81090271 -378.68166 0 33800 -378.68166 -378.68166 0.032491144 0.027805231 0.042631958 0.027036244 -378.68166 0 33900 -378.68166 -378.68166 -1.0316748e-05 0.00046568897 -0.0019424144 0.0014457752 -378.68166 0 34000 -378.68166 -378.68166 -8.472338e-08 -1.1677457e-07 -7.256352e-08 -6.4832047e-08 -378.68166 0 34039 -378.68166 -378.68166 5.6573706e-08 2.9325328e-08 5.932288e-08 8.1072911e-08 -378.68166 0 Loop time of 0.444521 on 1 procs for 500 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.681113543 -378.681662145 -378.681662145 Force two-norm initial, final = 0.185033 1.36834e-10 Force max component initial, final = 0.127989 1.05759e-10 Final line search alpha, max atom move = 1 1.05759e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39957 | 0.39957 | 0.39957 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092287 | 0.0092287 | 0.0092287 | 0.0 | 2.08 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.12 Other | | 0.03508 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34039 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34039 -378.6584 -378.6584 59.699254 78.421254 97.959796 2.7167107 -378.6584 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34039 -378.6584 -378.6584 59.699254 78.421254 97.959796 2.7167107 -378.6584 0 34100 -378.65892 -378.65892 3.2717575 6.3239214 4.3129653 -0.82161417 -378.65892 0 34200 -378.65895 -378.65895 0.15976081 0.32646458 1.3057744 -1.1529566 -378.65895 0 34275 -378.65895 -378.65895 0.013589594 0.004724671 0.042500251 -0.0064561387 -378.65895 0 Loop time of 0.205133 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.658395569 -378.65894623 -378.65894623 Force two-norm initial, final = 0.183586 9.84365e-05 Force max component initial, final = 0.127786 5.544e-05 Final line search alpha, max atom move = 1 5.544e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18432 | 0.18432 | 0.18432 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043471 | 0.0043471 | 0.0043471 | 0.0 | 2.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.13 Other | | 0.01617 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222 ave 2222 max 2222 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34275 -378.63565 -378.63565 59.572595 76.64211 97.848396 4.227278 -378.63565 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34275 -378.63565 -378.63565 59.572595 76.64211 97.848396 4.227278 -378.63565 0 34300 -378.63616 -378.63616 -8.4141178 -7.3932187 -8.7453082 -9.1038265 -378.63616 0 34400 -378.6362 -378.6362 -0.014356751 -0.25265596 0.33862791 -0.1290422 -378.6362 0 34500 -378.6362 -378.6362 0.029810967 -0.05962917 0.15563749 -0.0065754211 -378.6362 0 34600 -378.6362 -378.6362 0.04411074 0.018977028 0.062666104 0.050689088 -378.6362 0 34700 -378.6362 -378.6362 4.7800937e-06 -5.0794865e-05 2.2205789e-05 4.2929357e-05 -378.6362 0 34751 -378.6362 -378.6362 1.5849511e-07 3.327102e-07 5.015569e-08 9.2619442e-08 -378.6362 0 Loop time of 0.425395 on 1 procs for 476 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.635646754 -378.636203479 -378.636203479 Force two-norm initial, final = 0.182495 4.70232e-10 Force max component initial, final = 0.127641 4.34014e-10 Final line search alpha, max atom move = 1 4.34014e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38311 | 0.38311 | 0.38311 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086255 | 0.0086255 | 0.0086255 | 0.0 | 2.03 Output | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.16 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.12 Other | | 0.03247 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34751 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34751 -378.61289 -378.61289 60.901422 76.084363 98.339707 8.2801967 -378.61289 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34751 -378.61289 -378.61289 60.901422 76.084363 98.339707 8.2801967 -378.61289 0 34800 -378.61343 -378.61343 -5.6588492 -8.867987 -1.8556539 -6.2529068 -378.61343 0 34900 -378.61346 -378.61346 0.011453765 -0.14743854 0.19271258 -0.010912741 -378.61346 0 35000 -378.61346 -378.61346 0.04725265 -0.0039047075 0.1159914 0.029671262 -378.61346 0 35100 -378.61346 -378.61346 0.008392286 0.0015917008 0.045110102 -0.021524945 -378.61346 0 35200 -378.61346 -378.61346 0.00084861545 -0.0092131359 0.0034152713 0.0083437109 -378.61346 0 35300 -378.61346 -378.61346 1.9493448e-06 2.2036421e-06 3.720633e-06 -7.6240656e-08 -378.61346 0 35319 -378.61346 -378.61346 -1.1554879e-06 1.1666317e-06 -1.0170903e-05 5.5378078e-06 -378.61346 0 Loop time of 0.503389 on 1 procs for 568 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.612890968 -378.613456185 -378.613456185 Force two-norm initial, final = 0.183071 2.2207e-08 Force max component initial, final = 0.128283 1.32679e-08 Final line search alpha, max atom move = 1 1.32679e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45268 | 0.45268 | 0.45268 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010402 | 0.010402 | 0.010402 | 0.0 | 2.07 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.15 Other | | 0.03942 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35319 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35319 -378.59016 -378.59016 60.674293 75.176029 97.738718 9.1081324 -378.59016 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35319 -378.59016 -378.59016 60.674293 75.176029 97.738718 9.1081324 -378.59016 0 35400 -378.59072 -378.59072 3.0634667 3.3961069 2.7741814 3.0201118 -378.59072 0 35500 -378.59073 -378.59073 0.099256007 -0.26014081 0.50673782 0.051171011 -378.59073 0 35600 -378.59073 -378.59073 -0.097457803 0.1661012 -0.58098677 0.12251216 -378.59073 0 35700 -378.59073 -378.59073 0.00050555062 0.00088722577 0.0020018158 -0.0013723898 -378.59073 0 35800 -378.59073 -378.59073 -1.2326638e-05 -3.8111257e-05 -1.1280658e-05 1.2412001e-05 -378.59073 0 35900 -378.59073 -378.59073 -1.5139632e-08 1.0499431e-08 -4.8947525e-08 -6.9708017e-09 -378.59073 0 35926 -378.59073 -378.59073 1.1769987e-09 1.7726096e-08 -1.4628796e-08 4.3369641e-10 -378.59073 0 Loop time of 0.537244 on 1 procs for 607 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.590155267 -378.590730279 -378.590730279 Force two-norm initial, final = 0.182255 3.02687e-11 Force max component initial, final = 0.127501 2.31242e-11 Final line search alpha, max atom move = 1 2.31242e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48325 | 0.48325 | 0.48325 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011128 | 0.011128 | 0.011128 | 0.0 | 2.07 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.13 Other | | 0.04205 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35926 -378.56747 -378.56747 61.677623 74.690272 97.915627 12.426971 -378.56747 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35926 -378.56747 -378.56747 61.677623 74.690272 97.915627 12.426971 -378.56747 0 36000 -378.56804 -378.56804 -3.3957184 -10.796635 9.120381 -8.5109011 -378.56804 0 36100 -378.56805 -378.56805 -0.36374773 0.61566654 -1.9052195 0.19830974 -378.56805 0 36200 -378.56805 -378.56805 -0.68541534 -0.096458434 -0.73298893 -1.2267986 -378.56805 0 36300 -378.56805 -378.56805 0.46642333 0.44552364 0.39823141 0.55551493 -378.56805 0 36400 -378.56805 -378.56805 -0.00049512255 -0.00034460253 -0.00060176136 -0.00053900375 -378.56805 0 36500 -378.56805 -378.56805 -0.00022154376 -0.00025370166 -0.00021522548 -0.00019570416 -378.56805 0 36600 -378.56805 -378.56805 -2.8545472e-07 2.0242602e-06 4.3076331e-07 -3.3113877e-06 -378.56805 0 36700 -378.56805 -378.56805 1.6679692e-08 6.1398416e-08 -3.9674224e-08 2.8314883e-08 -378.56805 0 36752 -378.56805 -378.56805 1.068555e-09 5.5549517e-09 -1.292304e-09 -1.0569827e-09 -378.56805 0 Loop time of 0.754352 on 1 procs for 826 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.567469213 -378.568053873 -378.568053873 Force two-norm initial, final = 0.182678 8.44656e-12 Force max component initial, final = 0.127734 7.2468e-12 Final line search alpha, max atom move = 1 7.2468e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67716 | 0.67716 | 0.67716 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 2.05 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.14 Other | | 0.06054 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36752 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36752 -378.54486 -378.54486 62.537345 73.999217 97.997374 15.615444 -378.54486 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36752 -378.54486 -378.54486 62.537345 73.999217 97.997374 15.615444 -378.54486 0 36800 -378.54543 -378.54543 -9.7120018 -14.477121 -5.195458 -9.4634264 -378.54543 0 36900 -378.54546 -378.54546 -0.094404381 0.3801651 -1.3931837 0.72980542 -378.54546 0 37000 -378.54546 -378.54546 -0.027495798 -0.061869144 0.10467512 -0.12529338 -378.54546 0 37100 -378.54546 -378.54546 -0.0077650101 0.0013984005 -0.0041749752 -0.020518456 -378.54546 0 37127 -378.54546 -378.54546 -0.0046785124 -0.0074423354 -0.0038395751 -0.0027536267 -378.54546 0 Loop time of 0.329125 on 1 procs for 375 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.544862665 -378.545459475 -378.545459475 Force two-norm initial, final = 0.182952 1.17579e-05 Force max component initial, final = 0.127843 9.70934e-06 Final line search alpha, max atom move = 1 9.70934e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29268 | 0.29268 | 0.29268 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01066 | 0.01066 | 0.01066 | 0.0 | 3.24 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.15 Other | | 0.02521 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37127 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37127 -378.52238 -378.52238 63.373767 73.263387 98.099968 18.757948 -378.52238 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37127 -378.52238 -378.52238 63.373767 73.263387 98.099968 18.757948 -378.52238 0 37200 -378.52297 -378.52297 -0.94353883 -4.1532377 -3.2848512 4.6074725 -378.52297 0 37300 -378.52299 -378.52299 -0.053314114 0.15003069 -0.3441382 0.034165166 -378.52299 0 37400 -378.52299 -378.52299 -0.0037163304 -0.00023947402 -0.0054315386 -0.0054779785 -378.52299 0 37499 -378.52299 -378.52299 -5.6972453e-07 1.1744052e-05 -3.3559957e-06 -1.009723e-05 -378.52299 0 Loop time of 0.332995 on 1 procs for 372 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.522375363 -378.522986918 -378.522986918 Force two-norm initial, final = 0.183315 2.08497e-08 Force max component initial, final = 0.127981 1.5322e-08 Final line search alpha, max atom move = 1 1.5322e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29967 | 0.29967 | 0.29967 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071986 | 0.0071986 | 0.0071986 | 0.0 | 2.16 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.13 Other | | 0.02564 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37499 -378.50005 -378.50005 64.008222 72.730567 98.150966 21.143133 -378.50005 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37499 -378.50005 -378.50005 64.008222 72.730567 98.150966 21.143133 -378.50005 0 37500 -378.50006 -378.50006 -36.802434 -36.194796 -21.434658 -52.777849 -378.50006 0 37600 -378.50067 -378.50067 -0.63558156 -1.0043841 -0.49247618 -0.40988436 -378.50067 0 37700 -378.50067 -378.50067 0.083260785 -0.45169723 0.53589272 0.16558687 -378.50067 0 37800 -378.50067 -378.50067 -0.82173856 -0.93101322 -0.5093307 -1.0248718 -378.50067 0 37900 -378.50067 -378.50067 -0.15637341 0.18155331 -0.41566431 -0.23500925 -378.50067 0 38000 -378.50067 -378.50067 -0.027735633 -0.13360191 -0.038827519 0.089222535 -378.50067 0 38100 -378.50067 -378.50067 -0.027653845 0.011754042 -0.00067157162 -0.094044004 -378.50067 0 38200 -378.50067 -378.50067 -0.03185071 -0.059292146 -0.031211437 -0.0050485462 -378.50067 0 38300 -378.50067 -378.50067 6.0408479e-07 3.6869128e-05 -3.2049896e-05 -3.0069776e-06 -378.50067 0 38356 -378.50067 -378.50067 -5.0263696e-08 3.5557511e-06 1.3524213e-07 -3.8417843e-06 -378.50067 0 Loop time of 0.769348 on 1 procs for 857 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.500051965 -378.500674702 -378.500674702 Force two-norm initial, final = 0.183668 6.87346e-09 Force max component initial, final = 0.128052 5.01204e-09 Final line search alpha, max atom move = 1 5.01204e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69394 | 0.69394 | 0.69394 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015691 | 0.015691 | 0.015691 | 0.0 | 2.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.12 Other | | 0.05865 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38356 -378.47793 -378.47793 64.414542 72.585369 98.095582 22.562673 -378.47793 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38356 -378.47793 -378.47793 64.414542 72.585369 98.095582 22.562673 -378.47793 0 38400 -378.47851 -378.47851 -21.435666 -10.151089 -25.607467 -28.548441 -378.47851 0 38500 -378.47856 -378.47856 -1.9933301 -2.5116994 -2.8213845 -0.64690649 -378.47856 0 38600 -378.47856 -378.47856 0.039346954 -0.010552614 -0.0057799652 0.13437344 -378.47856 0 38700 -378.47856 -378.47856 0.017106954 0.022409022 0.028765057 0.00014678108 -378.47856 0 38800 -378.47856 -378.47856 -4.809833e-07 -1.7915568e-06 5.3427683e-06 -4.9941615e-06 -378.47856 0 38889 -378.47856 -378.47856 -9.6632235e-09 -3.9143767e-10 -7.7442479e-09 -2.0853985e-08 -378.47856 0 Loop time of 0.481794 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.47792601 -378.478560072 -378.478560072 Force two-norm initial, final = 0.184034 2.91671e-11 Force max component initial, final = 0.127985 2.72073e-11 Final line search alpha, max atom move = 1 2.72073e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43466 | 0.43466 | 0.43466 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010114 | 0.010114 | 0.010114 | 0.0 | 2.10 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.12 Other | | 0.03635 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38889 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38889 -378.45604 -378.45604 65.152826 72.693619 98.218142 24.546717 -378.45604 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38889 -378.45604 -378.45604 65.152826 72.693619 98.218142 24.546717 -378.45604 0 38900 -378.45656 -378.45656 -27.159692 -57.702164 0.23869183 -24.015603 -378.45656 0 39000 -378.45668 -378.45668 11.881423 13.038878 14.646681 7.95871 -378.45668 0 39100 -378.45669 -378.45669 -0.014034688 -0.18885036 0.12399333 0.022752968 -378.45669 0 39200 -378.45669 -378.45669 -0.00061920253 -0.0030538635 0.0011946812 1.5747199e-06 -378.45669 0 39300 -378.45669 -378.45669 1.1556651e-08 1.6631437e-08 1.2942205e-08 5.0963097e-09 -378.45669 0 39400 -378.45669 -378.45669 1.6682992e-08 5.2887434e-08 -6.4814988e-09 3.6430412e-09 -378.45669 0 39500 -378.45669 -378.45669 -9.3080692e-10 -1.4586927e-11 -2.5988129e-09 -1.790209e-10 -378.45669 0 39516 -378.45669 -378.45669 6.6070024e-09 8.686018e-09 1.1132947e-08 2.0420635e-12 -378.45669 0 Loop time of 0.557331 on 1 procs for 627 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.456037794 -378.456686092 -378.456686092 Force two-norm initial, final = 0.184883 1.859e-11 Force max component initial, final = 0.128151 1.45268e-11 Final line search alpha, max atom move = 1 1.45268e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50065 | 0.50065 | 0.50065 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011527 | 0.011527 | 0.011527 | 0.0 | 2.07 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.12 Other | | 0.04434 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39516 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39516 -378.43444 -378.43444 66.067549 72.773712 98.578021 26.850912 -378.43444 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39516 -378.43444 -378.43444 66.067549 72.773712 98.578021 26.850912 -378.43444 0 39600 -378.43509 -378.43509 17.108062 -9.8236351 17.446229 43.701593 -378.43509 0 39700 -378.4351 -378.4351 2.1684049 1.7074005 0.37185589 4.4259584 -378.4351 0 39800 -378.4351 -378.4351 -0.76072657 0.097034012 -1.5053888 -0.8738249 -378.4351 0 39900 -378.4351 -378.4351 -0.12230615 -0.16768117 -0.11377953 -0.085457756 -378.4351 0 40000 -378.4351 -378.4351 -2.4423148e-05 -0.00028687268 9.3206069e-05 0.00012039717 -378.4351 0 40100 -378.4351 -378.4351 -1.1875608e-07 -7.7336328e-08 -8.2127297e-08 -1.968046e-07 -378.4351 0 40192 -378.4351 -378.4351 -2.6609327e-09 2.2382021e-09 -3.7096038e-09 -6.5113964e-09 -378.4351 0 Loop time of 0.601658 on 1 procs for 676 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.434435777 -378.435099897 -378.435099897 Force two-norm initial, final = 0.186008 1.03924e-11 Force max component initial, final = 0.128627 8.4959e-12 Final line search alpha, max atom move = 1 8.4959e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54199 | 0.54199 | 0.54199 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012196 | 0.012196 | 0.012196 | 0.0 | 2.03 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.12 Other | | 0.04665 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40192 -378.41317 -378.41317 67.050438 72.986585 99.109024 29.055705 -378.41317 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40192 -378.41317 -378.41317 67.050438 72.986585 99.109024 29.055705 -378.41317 0 40200 -378.41364 -378.41364 41.263774 22.94074 40.506894 60.343689 -378.41364 0 40300 -378.41385 -378.41385 -1.6477122 -2.3166391 8.8643671 -11.490865 -378.41385 0 40400 -378.41385 -378.41385 -0.055989578 -0.26927851 0.09667963 0.0046301459 -378.41385 0 40500 -378.41385 -378.41385 -0.20346605 -0.27700945 -0.031566671 -0.30182204 -378.41385 0 40600 -378.41385 -378.41385 -0.032260848 -0.026179524 -0.048983325 -0.021619696 -378.41385 0 40700 -378.41385 -378.41385 -0.0012579756 0.0014062438 -0.0028039246 -0.002376246 -378.41385 0 40800 -378.41385 -378.41385 -0.0023520045 -0.0039924042 0.00034930115 -0.0034129104 -378.41385 0 40900 -378.41385 -378.41385 -5.0638656e-05 -0.00016592429 0.00049074493 -0.00047673661 -378.41385 0 41000 -378.41385 -378.41385 1.9790098e-08 3.8018897e-08 -2.4162202e-08 4.55136e-08 -378.41385 0 41013 -378.41385 -378.41385 3.684608e-09 -2.6768168e-09 -1.2122538e-08 2.5853179e-08 -378.41385 0 Loop time of 0.7392 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.413170746 -378.413851954 -378.413851954 Force two-norm initial, final = 0.187377 3.85387e-11 Force max component initial, final = 0.129328 3.37345e-11 Final line search alpha, max atom move = 1 3.37345e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66409 | 0.66409 | 0.66409 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 2.06 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.12 Other | | 0.05884 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41013 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41013 -378.3923 -378.3923 67.742364 73.09065 99.758694 30.377748 -378.3923 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41013 -378.3923 -378.3923 67.742364 73.09065 99.758694 30.377748 -378.3923 0 41100 -378.39297 -378.39297 -0.070316694 4.1579183 -12.961976 8.5931078 -378.39297 0 41200 -378.39299 -378.39299 0.10242063 1.0903273 -0.40368288 -0.37938248 -378.39299 0 41300 -378.39299 -378.39299 0.38987223 0.55250263 0.83535391 -0.21823984 -378.39299 0 41400 -378.39299 -378.39299 0.20865227 0.13909519 0.42881751 0.058044097 -378.39299 0 41500 -378.39299 -378.39299 0.016711906 0.022507009 0.022831062 0.0047976481 -378.39299 0 41600 -378.39299 -378.39299 4.3664583e-05 -5.9802651e-05 3.9286889e-05 0.00015150951 -378.39299 0 41700 -378.39299 -378.39299 8.5848693e-06 0.00012504077 -7.3877778e-05 -2.5408386e-05 -378.39299 0 41800 -378.39299 -378.39299 -1.0443841e-07 -1.0676369e-07 -7.4635023e-08 -1.3191653e-07 -378.39299 0 41886 -378.39299 -378.39299 -3.9916112e-09 -3.410013e-09 -5.3788404e-09 -3.1859802e-09 -378.39299 0 Loop time of 0.789369 on 1 procs for 873 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.392296152 -378.392985979 -378.392985979 Force two-norm initial, final = 0.188544 9.85848e-12 Force max component initial, final = 0.130185 7.02004e-12 Final line search alpha, max atom move = 1 7.02004e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7107 | 0.7107 | 0.7107 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 2.10 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.13 Other | | 0.06094 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41886 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41886 -378.37184 -378.37184 67.707949 71.997718 100.13188 30.994246 -378.37184 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41886 -378.37184 -378.37184 67.707949 71.997718 100.13188 30.994246 -378.37184 0 41900 -378.37238 -378.37238 -28.877825 -26.095159 -76.280169 15.741855 -378.37238 0 42000 -378.37252 -378.37252 6.9119015 3.0658928 14.480178 3.1896333 -378.37252 0 42100 -378.37253 -378.37253 -0.68842704 -2.6909584 0.68055369 -0.054876415 -378.37253 0 42200 -378.37253 -378.37253 -0.18988788 -0.11143047 0.011400958 -0.46963412 -378.37253 0 42300 -378.37254 -378.37254 -0.00099390675 0.025824232 0.037725418 -0.066531371 -378.37254 0 42400 -378.37254 -378.37254 9.2481617e-05 -0.00023729429 0.00032875252 0.00018598662 -378.37254 0 42500 -378.37254 -378.37254 1.7707331e-06 2.9203844e-06 1.5210642e-06 8.7075072e-07 -378.37254 0 42576 -378.37254 -378.37254 6.0640649e-10 2.5793966e-09 -8.3898919e-09 7.6297147e-09 -378.37254 0 Loop time of 0.614156 on 1 procs for 690 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.371840425 -378.372535048 -378.372535048 Force two-norm initial, final = 0.188477 1.58315e-11 Force max component initial, final = 0.130682 1.09507e-11 Final line search alpha, max atom move = 1 1.09507e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5541 | 0.5541 | 0.5541 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012386 | 0.012386 | 0.012386 | 0.0 | 2.02 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.12 Other | | 0.04679 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42576 -378.35183 -378.35183 67.5701 70.761602 100.41399 31.534705 -378.35183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42576 -378.35183 -378.35183 67.5701 70.761602 100.41399 31.534705 -378.35183 0 42600 -378.35244 -378.35244 -6.2734455 -5.1001977 -6.6705559 -7.0495828 -378.35244 0 42700 -378.35252 -378.35252 0.82281069 -1.3929588 3.2355837 0.62580707 -378.35252 0 42800 -378.35253 -378.35253 0.99370894 0.88706134 0.89864918 1.1954163 -378.35253 0 42900 -378.35253 -378.35253 -0.71580834 -0.84298342 -0.50134918 -0.80309242 -378.35253 0 43000 -378.35253 -378.35253 -0.026223618 -0.065468992 0.020170834 -0.033372696 -378.35253 0 43100 -378.35253 -378.35253 -0.019542067 -0.029716508 -0.018549103 -0.01036059 -378.35253 0 43200 -378.35253 -378.35253 -0.00099788574 -0.0010161097 -0.001641009 -0.00033653848 -378.35253 0 43300 -378.35253 -378.35253 1.4704268e-05 -0.00036001096 0.00028028463 0.00012383914 -378.35253 0 43361 -378.35253 -378.35253 1.9327023e-06 2.1706208e-06 1.0339905e-06 2.5934954e-06 -378.35253 0 Loop time of 0.707547 on 1 procs for 785 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.351832435 -378.352529996 -378.352529996 Force two-norm initial, final = 0.188217 4.63578e-09 Force max component initial, final = 0.13106 3.38489e-09 Final line search alpha, max atom move = 1 3.38489e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63587 | 0.63587 | 0.63587 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 2.13 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.13 Other | | 0.05556 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43361 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43361 -378.3323 -378.3323 67.490056 69.864008 100.62467 31.981487 -378.3323 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43361 -378.3323 -378.3323 67.490056 69.864008 100.62467 31.981487 -378.3323 0 43400 -378.33292 -378.33292 -7.6120863 -8.6573767 -1.4961505 -12.682732 -378.33292 0 43500 -378.33299 -378.33299 0.6593654 0.20439704 0.63621903 1.1374801 -378.33299 0 43600 -378.33299 -378.33299 0.07619768 -0.012424643 0.11400285 0.12701484 -378.33299 0 43700 -378.33299 -378.33299 -0.00058360414 0.00019789232 -0.0031887214 0.0012400166 -378.33299 0 43800 -378.33299 -378.33299 -6.2008183e-08 -8.9753132e-08 -9.2535717e-08 -3.7356997e-09 -378.33299 0 43842 -378.33299 -378.33299 -4.627221e-08 -6.5651213e-08 -3.6131268e-08 -3.703415e-08 -378.33299 0 Loop time of 0.446998 on 1 procs for 481 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.332296466 -378.332991998 -378.332991998 Force two-norm initial, final = 0.188078 1.10511e-10 Force max component initial, final = 0.131345 8.57014e-11 Final line search alpha, max atom move = 1 8.57014e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40166 | 0.40166 | 0.40166 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091362 | 0.0091362 | 0.0091362 | 0.0 | 2.04 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.11 Other | | 0.03561 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43842 -378.31325 -378.31325 67.585915 69.33139 100.80489 32.621468 -378.31325 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43842 -378.31325 -378.31325 67.585915 69.33139 100.80489 32.621468 -378.31325 0 43900 -378.31391 -378.31391 -19.212273 -16.093699 -50.139528 8.5964096 -378.31391 0 44000 -378.31394 -378.31394 -5.9512557 -9.9243638 -5.0652526 -2.8641509 -378.31394 0 44100 -378.31394 -378.31394 0.032061586 -0.18344903 0.12009773 0.15953606 -378.31394 0 44200 -378.31394 -378.31394 0.0055401683 -0.061474237 0.06975935 0.0083353919 -378.31394 0 44300 -378.31394 -378.31394 -6.0522868e-05 -6.5569123e-05 -6.8059797e-05 -4.7939685e-05 -378.31394 0 44400 -378.31394 -378.31394 -1.9893141e-09 1.5779174e-10 -2.4819859e-08 1.8694125e-08 -378.31394 0 44459 -378.31394 -378.31394 -6.3269543e-09 -5.3753847e-09 -1.0284384e-08 -3.3210944e-09 -378.31394 0 Loop time of 0.552752 on 1 procs for 617 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.31324831 -378.313944872 -378.313944872 Force two-norm initial, final = 0.188217 1.9524e-11 Force max component initial, final = 0.13159 1.34264e-11 Final line search alpha, max atom move = 1 1.34264e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49673 | 0.49673 | 0.49673 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012504 | 0.012504 | 0.012504 | 0.0 | 2.26 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.12 Other | | 0.04273 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44459 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44459 -378.29472 -378.29472 67.261269 67.90847 100.93749 32.937849 -378.29472 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44459 -378.29472 -378.29472 67.261269 67.90847 100.93749 32.937849 -378.29472 0 44500 -378.29534 -378.29534 3.9530052 3.030643 5.0546062 3.7737664 -378.29534 0 44600 -378.29541 -378.29541 2.2927969 6.427474 -1.2997536 1.7506701 -378.29541 0 44700 -378.29541 -378.29541 0.36786953 0.097868513 0.051905818 0.95383426 -378.29541 0 44800 -378.29541 -378.29541 0.27614618 0.13403281 0.26472289 0.42968283 -378.29541 0 44900 -378.29541 -378.29541 0.10307579 -0.094758529 0.144334 0.25965189 -378.29541 0 45000 -378.29541 -378.29541 -0.0037198271 -0.0038713143 -0.0041213402 -0.0031668267 -378.29541 0 45100 -378.29541 -378.29541 -6.4527362e-07 -3.7343764e-06 -6.9355771e-06 8.7341327e-06 -378.29541 0 45139 -378.29541 -378.29541 6.8513225e-08 7.0794867e-08 7.0020202e-08 6.4724607e-08 -378.29541 0 Loop time of 0.60616 on 1 procs for 680 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.294716394 -378.295411977 -378.295411977 Force two-norm initial, final = 0.187634 1.80859e-10 Force max component initial, final = 0.131773 9.24287e-11 Final line search alpha, max atom move = 1 9.24287e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54542 | 0.54542 | 0.54542 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012519 | 0.012519 | 0.012519 | 0.0 | 2.07 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.13 Other | | 0.04734 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45139 -378.27671 -378.27671 65.870664 64.756636 100.79941 32.055944 -378.27671 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45139 -378.27671 -378.27671 65.870664 64.756636 100.79941 32.055944 -378.27671 0 45200 -378.27735 -378.27735 -21.23084 -1.1929109 -71.080615 8.5810048 -378.27735 0 45300 -378.2774 -378.2774 0.047014651 -0.58412153 0.83254061 -0.10737512 -378.2774 0 45400 -378.2774 -378.2774 1.0249616 0.40439377 1.2508208 1.4196701 -378.2774 0 45500 -378.2774 -378.2774 0.012956834 -0.46507185 0.51626276 -0.012320402 -378.2774 0 45600 -378.2774 -378.2774 -0.025062039 -0.097644754 0.052749314 -0.030290676 -378.2774 0 45700 -378.2774 -378.2774 -0.091556076 -0.12437208 -0.04936997 -0.10092617 -378.2774 0 45800 -378.2774 -378.2774 -0.011698956 -0.013685475 -0.006721283 -0.014690109 -378.2774 0 45900 -378.2774 -378.2774 8.9601276e-05 -0.00079577029 0.0030059173 -0.0019413432 -378.2774 0 45998 -378.2774 -378.2774 4.9242685e-07 7.0716774e-07 -3.243744e-07 1.0944872e-06 -378.2774 0 Loop time of 0.769079 on 1 procs for 859 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.276711239 -378.277402728 -378.277402728 Force two-norm initial, final = 0.185353 1.77103e-09 Force max component initial, final = 0.131602 1.42892e-09 Final line search alpha, max atom move = 1 1.42892e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68642 | 0.68642 | 0.68642 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017556 | 0.017556 | 0.017556 | 0.0 | 2.28 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.13 Other | | 0.06397 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45998 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45998 -378.25924 -378.25924 63.651036 60.657674 100.38286 29.912579 -378.25924 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45998 -378.25924 -378.25924 63.651036 60.657674 100.38286 29.912579 -378.25924 0 46000 -378.25927 -378.25927 -14.939338 6.5817714 -131.90122 80.501437 -378.25927 0 46100 -378.25992 -378.25992 -0.054539344 -0.23588776 1.7305017 -1.658232 -378.25992 0 46200 -378.25992 -378.25992 -0.73388653 -2.0403808 0.78204575 -0.94332453 -378.25992 0 46300 -378.25992 -378.25992 1.2512573 1.6384798 0.89342487 1.2218673 -378.25992 0 46400 -378.25993 -378.25993 -0.532736 -0.29065315 -0.81856229 -0.48899255 -378.25993 0 46500 -378.25993 -378.25993 0.17002451 0.18144551 0.30568848 0.022939542 -378.25993 0 46600 -378.25993 -378.25993 -0.099327054 -0.16499613 0.013210706 -0.14619574 -378.25993 0 46700 -378.25993 -378.25993 0.030857039 0.033201257 0.017698621 0.041671239 -378.25993 0 46780 -378.25993 -378.25993 0.00027897048 0.00025194404 0.00030385861 0.00028110878 -378.25993 0 Loop time of 0.702896 on 1 procs for 782 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.259238367 -378.259925304 -378.259925304 Force two-norm initial, final = 0.181945 7.29384e-07 Force max component initial, final = 0.131066 3.96759e-07 Final line search alpha, max atom move = 1 3.96759e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63235 | 0.63235 | 0.63235 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014455 | 0.014455 | 0.014455 | 0.0 | 2.06 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.12 Other | | 0.05507 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46780 -378.2423 -378.2423 61.436123 56.59003 99.996976 27.721364 -378.2423 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46780 -378.2423 -378.2423 61.436123 56.59003 99.996976 27.721364 -378.2423 0 46800 -378.24288 -378.24288 50.303232 7.184948 92.103099 51.621648 -378.24288 0 46900 -378.24299 -378.24299 2.8031865 -1.6870308 -0.58442305 10.681013 -378.24299 0 47000 -378.24299 -378.24299 -0.053524567 -0.1671316 0.022027718 -0.015469818 -378.24299 0 47100 -378.24299 -378.24299 -0.10832264 -0.10414195 0.044776504 -0.26560246 -378.24299 0 47193 -378.24299 -378.24299 0.026520333 0.036844357 0.028412883 0.01430376 -378.24299 0 Loop time of 0.372633 on 1 procs for 413 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.242301838 -378.242986808 -378.242986808 Force two-norm initial, final = 0.178721 6.38121e-05 Force max component initial, final = 0.130568 4.811e-05 Final line search alpha, max atom move = 1 4.811e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33548 | 0.33548 | 0.33548 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075438 | 0.0075438 | 0.0075438 | 0.0 | 2.02 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.12 Other | | 0.0291 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47193 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47193 -378.22591 -378.22591 58.067057 51.444142 98.320186 24.436843 -378.22591 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47193 -378.22591 -378.22591 58.067057 51.444142 98.320186 24.436843 -378.22591 0 47200 -378.22637 -378.22637 -9.8005821 -8.2971005 -20.063008 -1.0416374 -378.22637 0 47300 -378.22658 -378.22658 6.0617107 -5.7931058 16.27028 7.7079579 -378.22658 0 47400 -378.22659 -378.22659 2.8229537 2.4059651 4.6199475 1.4429486 -378.22659 0 47500 -378.22659 -378.22659 0.92153328 1.5182403 0.30127771 0.94508189 -378.22659 0 47600 -378.22659 -378.22659 0.10895712 0.1288319 0.041005396 0.15703407 -378.22659 0 47700 -378.22659 -378.22659 -0.00041419171 -0.0011612401 -5.9696747e-05 -2.1638274e-05 -378.22659 0 47800 -378.22659 -378.22659 -7.9771013e-06 -7.224391e-06 -8.3378091e-06 -8.3691037e-06 -378.22659 0 47900 -378.22659 -378.22659 2.7533168e-08 -2.2793917e-07 -3.117104e-08 3.4170971e-07 -378.22659 0 48000 -378.22659 -378.22659 2.9058623e-09 7.1773683e-09 1.9561496e-09 -4.1593115e-10 -378.22659 0 48017 -378.22659 -378.22659 -2.9290292e-09 -4.0594629e-09 -1.653203e-09 -3.0744216e-09 -378.22659 0 Loop time of 0.748886 on 1 procs for 824 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.225910378 -378.226592116 -378.226592116 Force two-norm initial, final = 0.173512 7.5992e-12 Force max component initial, final = 0.128383 5.3008e-12 Final line search alpha, max atom move = 1 5.3008e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67502 | 0.67502 | 0.67502 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 2.05 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.12 Other | | 0.05745 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48017 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48017 -378.21007 -378.21007 55.04119 46.375107 97.277544 21.470918 -378.21007 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48017 -378.21007 -378.21007 55.04119 46.375107 97.277544 21.470918 -378.21007 0 48100 -378.21073 -378.21073 9.7311467 5.5766156 -3.369129 26.985953 -378.21073 0 48200 -378.21075 -378.21075 0.79748079 0.20471315 1.976922 0.21080726 -378.21075 0 48300 -378.21075 -378.21075 -0.049059989 -0.057993319 -0.17046267 0.081276022 -378.21075 0 48400 -378.21075 -378.21075 -0.0080317737 -0.012264026 -0.0069000463 -0.0049312489 -378.21075 0 48500 -378.21075 -378.21075 -8.2145245e-07 -9.5768411e-06 -1.8400629e-05 2.5513113e-05 -378.21075 0 48588 -378.21075 -378.21075 1.3810128e-08 2.2855964e-08 8.1898492e-09 1.0384572e-08 -378.21075 0 Loop time of 0.5321 on 1 procs for 571 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.210068089 -378.21074943 -378.21074943 Force two-norm initial, final = 0.169324 3.83746e-11 Force max component initial, final = 0.127025 2.98454e-11 Final line search alpha, max atom move = 1 2.98454e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47969 | 0.47969 | 0.47969 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010799 | 0.010799 | 0.010799 | 0.0 | 2.03 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.04089 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48588 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48588 -378.19479 -378.19479 51.674586 41.080094 95.282335 18.661329 -378.19479 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48588 -378.19479 -378.19479 51.674586 41.080094 95.282335 18.661329 -378.19479 0 48600 -378.19531 -378.19531 -6.350195 -2.8608124 -13.098633 -3.0911396 -378.19531 0 48700 -378.19546 -378.19546 -0.47890605 1.0013579 -2.4165259 -0.021550098 -378.19546 0 48800 -378.19547 -378.19547 -0.73227377 -1.8520311 -0.48392963 0.13913938 -378.19547 0 48900 -378.19547 -378.19547 -0.19498769 -0.63314572 -0.033704651 0.081887302 -378.19547 0 49000 -378.19547 -378.19547 0.0012986766 0.0023646018 0.0022353494 -0.00070392139 -378.19547 0 49100 -378.19547 -378.19547 1.2590674e-06 1.5320907e-05 1.9835528e-06 -1.3527257e-05 -378.19547 0 49158 -378.19547 -378.19547 6.541184e-09 1.8727018e-08 -3.5702808e-10 1.2535624e-09 -378.19547 0 Loop time of 0.500683 on 1 procs for 570 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.194786077 -378.195467699 -378.195467699 Force two-norm initial, final = 0.164357 5.37533e-11 Force max component initial, final = 0.12442 2.44538e-11 Final line search alpha, max atom move = 1 2.44538e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4518 | 0.4518 | 0.4518 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010303 | 0.010303 | 0.010303 | 0.0 | 2.06 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.03785 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49158 -378.18007 -378.18007 49.019246 36.763203 94.088835 16.2057 -378.18007 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49158 -378.18007 -378.18007 49.019246 36.763203 94.088835 16.2057 -378.18007 0 49200 -378.18069 -378.18069 -28.521778 -10.685785 -42.277017 -32.602533 -378.18069 0 49300 -378.18075 -378.18075 0.19534897 1.2448015 0.68069376 -1.3394483 -378.18075 0 49400 -378.18075 -378.18075 0.0001938073 0.00025573266 0.0006499715 -0.00032428226 -378.18075 0 49458 -378.18075 -378.18075 3.201374e-07 -2.0172317e-07 -3.3450633e-07 1.4966417e-06 -378.18075 0 Loop time of 0.263531 on 1 procs for 300 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.180069198 -378.180747119 -378.180747119 Force two-norm initial, final = 0.160908 1.26564e-08 Force max component initial, final = 0.122862 2.90034e-09 Final line search alpha, max atom move = 1 2.90034e-09 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23773 | 0.23773 | 0.23773 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053735 | 0.0053735 | 0.0053735 | 0.0 | 2.04 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.13 Other | | 0.02004 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49458 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49458 -378.16591 -378.16591 46.114249 32.05726 92.747011 13.538475 -378.16591 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49458 -378.16591 -378.16591 46.114249 32.05726 92.747011 13.538475 -378.16591 0 49500 -378.16652 -378.16652 -19.046067 -23.152185 -12.384587 -21.601429 -378.16652 0 49600 -378.16658 -378.16658 -2.281588 -1.8799442 0.095291016 -5.0601109 -378.16658 0 49700 -378.16658 -378.16658 0.11476795 0.099614944 0.078540094 0.16614881 -378.16658 0 49800 -378.16658 -378.16658 5.4995801e-05 -0.00019819869 0.0002703817 9.280439e-05 -378.16658 0 49900 -378.16658 -378.16658 -1.4557866e-07 -6.5976473e-07 -4.2779609e-07 6.5082484e-07 -378.16658 0 49996 -378.16658 -378.16658 -4.8598784e-09 -1.286786e-08 -3.693852e-09 1.9820768e-09 -378.16658 0 Loop time of 0.483084 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.165908333 -378.166582043 -378.166582043 Force two-norm initial, final = 0.157343 1.77748e-11 Force max component initial, final = 0.121109 1.68025e-11 Final line search alpha, max atom move = 1 1.68025e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4343 | 0.4343 | 0.4343 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010324 | 0.010324 | 0.010324 | 0.0 | 2.14 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.13 Other | | 0.03773 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49996 -378.1523 -378.1523 43.281701 27.305417 91.37937 11.160316 -378.1523 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49996 -378.1523 -378.1523 43.281701 27.305417 91.37937 11.160316 -378.1523 0 50000 -378.15257 -378.15257 -87.946122 -117.67633 125.29341 -271.45544 -378.15257 0 50100 -378.15297 -378.15297 0.51879044 -0.96831307 1.629558 0.89512641 -378.15297 0 50200 -378.15297 -378.15297 -0.11627545 -0.17504504 0.15671025 -0.33049156 -378.15297 0 50300 -378.15297 -378.15297 -0.00094643184 0.0029549436 0.00010095985 -0.005895199 -378.15297 0 50400 -378.15297 -378.15297 -4.7293405e-05 -5.0032655e-05 -4.6062342e-05 -4.5785217e-05 -378.15297 0 50500 -378.15297 -378.15297 -7.7635271e-09 1.0783243e-08 2.2764564e-08 -5.6838389e-08 -378.15297 0 50541 -378.15297 -378.15297 -1.3810403e-08 -1.8874883e-08 -1.2444377e-09 -2.1311888e-08 -378.15297 0 Loop time of 0.483089 on 1 procs for 545 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.152298229 -378.152971422 -378.152971422 Force two-norm initial, final = 0.15404 3.9744e-11 Force max component initial, final = 0.119321 2.78286e-11 Final line search alpha, max atom move = 1 2.78286e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43537 | 0.43537 | 0.43537 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099998 | 0.0099998 | 0.0099998 | 0.0 | 2.07 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.13 Other | | 0.03701 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50541 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50541 -378.13925 -378.13925 40.608642 22.704494 90.080719 9.0407137 -378.13925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50541 -378.13925 -378.13925 40.608642 22.704494 90.080719 9.0407137 -378.13925 0 50600 -378.13988 -378.13988 -4.7891613 -21.332245 20.758051 -13.79329 -378.13988 0 50700 -378.13992 -378.13992 0.63456944 -0.19688289 0.080354737 2.0202365 -378.13992 0 50800 -378.13992 -378.13992 -0.43316286 -0.28473849 -0.89008058 -0.1246695 -378.13992 0 50900 -378.13992 -378.13992 0.0060073776 0.047824689 -0.0051913903 -0.024611166 -378.13992 0 51000 -378.13992 -378.13992 3.6576961e-05 -0.00019695815 -0.00068522772 0.00099191675 -378.13992 0 51100 -378.13992 -378.13992 -1.7527394e-06 -6.5486592e-07 -1.9503429e-06 -2.6530095e-06 -378.13992 0 51200 -378.13992 -378.13992 9.8037909e-10 5.0052258e-09 -9.4200379e-09 7.3559494e-09 -378.13992 0 51227 -378.13992 -378.13992 -2.4376807e-09 -2.3025073e-09 -4.0126452e-09 -9.9788956e-10 -378.13992 0 Loop time of 0.610603 on 1 procs for 686 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.139245434 -378.139917288 -378.139917288 Force two-norm initial, final = 0.151155 6.66874e-12 Force max component initial, final = 0.117623 5.23935e-12 Final line search alpha, max atom move = 1 5.23935e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54732 | 0.54732 | 0.54732 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 2.08 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.13 Other | | 0.04967 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51227 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51227 -378.12675 -378.12675 38.075891 18.11512 88.808283 7.3042696 -378.12675 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51227 -378.12675 -378.12675 38.075891 18.11512 88.808283 7.3042696 -378.12675 0 51300 -378.12739 -378.12739 7.4264991 6.9983426 6.0330082 9.2481465 -378.12739 0 51400 -378.12742 -378.12742 2.8695898 5.1883342 0.12846278 3.2919724 -378.12742 0 51500 -378.12742 -378.12742 -0.26618416 -0.32987247 -0.12207271 -0.34660731 -378.12742 0 51600 -378.12742 -378.12742 -0.023287811 -0.040586078 -0.017894773 -0.011382582 -378.12742 0 51700 -378.12742 -378.12742 -4.0055699e-06 -1.3516615e-05 2.8216618e-05 -2.6716713e-05 -378.12742 0 51800 -378.12742 -378.12742 4.4472798e-10 3.0660881e-09 -3.5467982e-09 1.814894e-09 -378.12742 0 51811 -378.12742 -378.12742 -1.5532654e-09 2.4733288e-10 -2.5232099e-09 -2.3839191e-09 -378.12742 0 Loop time of 0.538946 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.126751662 -378.127424712 -378.127424712 Force two-norm initial, final = 0.148602 6.94094e-12 Force max component initial, final = 0.115958 3.29448e-12 Final line search alpha, max atom move = 1 3.29448e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48597 | 0.48597 | 0.48597 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 2.02 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.12 Other | | 0.04133 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51811 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51811 -378.11483 -378.11483 35.713255 13.709413 87.510671 5.9196793 -378.11483 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51811 -378.11483 -378.11483 35.713255 13.709413 87.510671 5.9196793 -378.11483 0 51900 -378.11547 -378.11547 3.3703868 3.4265998 1.659158 5.0254025 -378.11547 0 52000 -378.1155 -378.1155 -0.27159848 -0.18190616 -0.40937459 -0.2235147 -378.1155 0 52100 -378.1155 -378.1155 -0.00089774759 -0.00035811173 0.0011950638 -0.0035301948 -378.1155 0 52200 -378.1155 -378.1155 7.7966972e-09 -2.9298782e-07 1.5699481e-06 -1.2535702e-06 -378.1155 0 52298 -378.1155 -378.1155 -3.3428773e-09 -4.2904065e-09 -3.2293947e-09 -2.5088308e-09 -378.1155 0 Loop time of 0.438563 on 1 procs for 487 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.114828981 -378.115504891 -378.115504891 Force two-norm initial, final = 0.146359 1.00406e-11 Force max component initial, final = 0.11426 5.60175e-12 Final line search alpha, max atom move = 1 5.60175e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39571 | 0.39571 | 0.39571 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088708 | 0.0088708 | 0.0088708 | 0.0 | 2.02 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.0334 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52298 -378.10349 -378.10349 32.47382 8.7414343 86.17026 2.5097665 -378.10349 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52298 -378.10349 -378.10349 32.47382 8.7414343 86.17026 2.5097665 -378.10349 0 52300 -378.10351 -378.10351 3.2691841 43.827119 -91.462594 57.443027 -378.10351 0 52400 -378.10417 -378.10417 1.2979855 1.7713963 2.0310664 0.091493754 -378.10417 0 52500 -378.10417 -378.10417 0.098480147 0.21378408 -0.021669258 0.10332562 -378.10417 0 52600 -378.10417 -378.10417 0.023144186 0.033421896 0.020600797 0.015409863 -378.10417 0 52700 -378.10417 -378.10417 4.7044572e-06 -5.6268601e-06 2.2756001e-05 -3.0157696e-06 -378.10417 0 52763 -378.10417 -378.10417 -4.391995e-08 -2.4779831e-08 -3.2437571e-08 -7.454245e-08 -378.10417 0 Loop time of 0.414927 on 1 procs for 465 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.103492937 -378.104174191 -378.104174191 Force two-norm initial, final = 0.144061 1.32751e-10 Force max component initial, final = 0.112506 9.73233e-11 Final line search alpha, max atom move = 1 9.73233e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37236 | 0.37236 | 0.37236 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096419 | 0.0096419 | 0.0096419 | 0.0 | 2.32 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.12 Other | | 0.03232 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52763 -378.09276 -378.09276 30.441437 5.3162531 84.59908 1.4089776 -378.09276 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52763 -378.09276 -378.09276 30.441437 5.3162531 84.59908 1.4089776 -378.09276 0 52800 -378.09332 -378.09332 -4.5700444 -12.711876 7.2574155 -8.2556726 -378.09332 0 52900 -378.09345 -378.09345 -0.9398002 -4.9589385 1.7693311 0.37020687 -378.09345 0 53000 -378.09345 -378.09345 1.2120778 2.1930153 -0.0085472916 1.4517653 -378.09345 0 53100 -378.09345 -378.09345 0.0053133342 -0.012439793 0.010894006 0.01748579 -378.09345 0 53200 -378.09345 -378.09345 2.6972937e-07 1.0264256e-06 -9.6058634e-07 7.4334884e-07 -378.09345 0 53300 -378.09345 -378.09345 6.6894847e-10 3.0180786e-09 -2.0096252e-10 -8.1027067e-10 -378.09345 0 53338 -378.09345 -378.09345 1.3342012e-09 9.61059e-10 3.4776349e-09 -4.3609026e-10 -378.09345 0 Loop time of 0.528085 on 1 procs for 575 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.092760549 -378.093447363 -378.093447363 Force two-norm initial, final = 0.142201 5.58976e-12 Force max component initial, final = 0.110451 4.5401e-12 Final line search alpha, max atom move = 1 4.5401e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4727 | 0.4727 | 0.4727 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01138 | 0.01138 | 0.01138 | 0.0 | 2.16 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.12 Other | | 0.04327 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 53338 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53338 -378.08264 -378.08264 29.501679 4.2443996 83.462945 0.79769302 -378.08264 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53338 -378.08264 -378.08264 29.501679 4.2443996 83.462945 0.79769302 -378.08264 0 53400 -378.08328 -378.08328 25.439815 17.330931 41.20893 17.779582 -378.08328 0 53500 -378.08334 -378.08334 -0.014698724 -2.611922 0.66311288 1.904713 -378.08334 0 53600 -378.08334 -378.08334 -0.012370819 0.090973732 -0.10580168 -0.022284506 -378.08334 0 53640 -378.08334 -378.08334 0.015647401 0.026062628 0.0031854052 0.01769417 -378.08334 0 Loop time of 0.271926 on 1 procs for 302 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.082643709 -378.083337015 -378.083337015 Force two-norm initial, final = 0.140916 4.29858e-05 Force max component initial, final = 0.108962 3.4024e-05 Final line search alpha, max atom move = 1 3.4024e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23744 | 0.23744 | 0.23744 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055182 | 0.0055182 | 0.0055182 | 0.0 | 2.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.11 Other | | 0.02862 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 53640 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53640 -378.07315 -378.07315 28.625779 4.0052257 81.850764 0.021348151 -378.07315 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53640 -378.07315 -378.07315 28.625779 4.0052257 81.850764 0.021348151 -378.07315 0 53700 -378.07378 -378.07378 -13.818971 8.874507 -28.378942 -21.952478 -378.07378 0 53800 -378.07385 -378.07385 0.11593135 1.5378387 -1.5821022 0.39205751 -378.07385 0 53900 -378.07385 -378.07385 0.18598248 0.35720292 0.087720093 0.11302443 -378.07385 0 54000 -378.07385 -378.07385 6.7787895e-05 -0.00031802895 0.00016305329 0.00035833935 -378.07385 0 54100 -378.07385 -378.07385 -4.3414071e-07 -5.9112536e-08 -7.7003242e-07 -4.7327719e-07 -378.07385 0 54200 -378.07385 -378.07385 -7.7081124e-10 -1.6414915e-09 2.8330835e-09 -3.5040257e-09 -378.07385 0 54213 -378.07385 -378.07385 2.9732303e-10 5.3363037e-11 -2.6737332e-10 1.1059794e-09 -378.07385 0 Loop time of 0.530251 on 1 procs for 573 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.073152821 -378.073854314 -378.073854314 Force two-norm initial, final = 0.139143 3.35648e-12 Force max component initial, final = 0.106852 1.44377e-12 Final line search alpha, max atom move = 1 1.44377e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47798 | 0.47798 | 0.47798 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010713 | 0.010713 | 0.010713 | 0.0 | 2.02 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.13 Other | | 0.04078 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54213 -378.0643 -378.0643 27.213046 3.4004046 79.934083 -1.6953506 -378.0643 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54213 -378.0643 -378.0643 27.213046 3.4004046 79.934083 -1.6953506 -378.0643 0 54300 -378.065 -378.065 1.2542944 3.9818344 -0.48894497 0.26999384 -378.065 0 54400 -378.065 -378.065 -0.58371936 -0.39490165 -0.79317239 -0.56308405 -378.065 0 54500 -378.06501 -378.06501 -1.0449001 -1.415486 0.034217712 -1.7534318 -378.06501 0 54600 -378.06501 -378.06501 0.025724083 -0.0089454481 0.028981306 0.057136391 -378.06501 0 54700 -378.06501 -378.06501 0.0064175492 -0.00056186324 0.0058314765 0.013983034 -378.06501 0 54762 -378.06501 -378.06501 0.00086392091 0.00059281444 0.00070277701 0.0012961713 -378.06501 0 Loop time of 0.492684 on 1 procs for 549 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.064301226 -378.065005227 -378.065005227 Force two-norm initial, final = 0.137068 2.2535e-06 Force max component initial, final = 0.104345 1.69197e-06 Final line search alpha, max atom move = 1 1.69197e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44461 | 0.44461 | 0.44461 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099773 | 0.0099773 | 0.0099773 | 0.0 | 2.03 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.13 Other | | 0.03738 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54762 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54762 -378.05609 -378.05609 25.639365 1.4465606 77.972578 -2.501045 -378.05609 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54762 -378.05609 -378.05609 25.639365 1.4465606 77.972578 -2.501045 -378.05609 0 54800 -378.05671 -378.05671 -68.830821 -107.52713 -60.477711 -38.487621 -378.05671 0 54900 -378.05679 -378.05679 -0.89718459 -2.8604504 2.6465635 -2.4776669 -378.05679 0 55000 -378.0568 -378.0568 0.067096386 0.094013247 0.079924709 0.027351201 -378.0568 0 55100 -378.0568 -378.0568 0.0046648306 0.011582924 0.0038958158 -0.0014842478 -378.0568 0 55200 -378.0568 -378.0568 -0.00047210381 -0.00054262032 -0.00053903239 -0.00033465872 -378.0568 0 55300 -378.0568 -378.0568 -1.4622719e-08 2.9625021e-07 -1.9853368e-07 -1.4158469e-07 -378.0568 0 55305 -378.0568 -378.0568 3.0978059e-08 2.9958058e-08 3.813128e-08 2.4844839e-08 -378.0568 0 Loop time of 0.48488 on 1 procs for 543 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.056090312 -378.056804221 -378.056804221 Force two-norm initial, final = 0.135028 1.04826e-10 Force max component initial, final = 0.10178 4.97722e-11 Final line search alpha, max atom move = 1 4.97722e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43575 | 0.43575 | 0.43575 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010012 | 0.010012 | 0.010012 | 0.0 | 2.06 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.13 Other | | 0.03834 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 55305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55305 -378.04856 -378.04856 23.734325 -1.2351748 75.934697 -3.4965472 -378.04856 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55305 -378.04856 -378.04856 23.734325 -1.2351748 75.934697 -3.4965472 -378.04856 0 55400 -378.04928 -378.04928 3.4390047 0.40817377 4.7750723 5.1337679 -378.04928 0 55500 -378.04929 -378.04929 -0.0029247588 0.042438989 0.012553805 -0.063767071 -378.04929 0 55540 -378.04929 -378.04929 0.0090384048 0.030393177 0.0045509434 -0.0078289065 -378.04929 0 Loop time of 0.211907 on 1 procs for 235 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.048558757 -378.049293808 -378.049293808 Force two-norm initial, final = 0.133093 5.08387e-05 Force max component initial, final = 0.0991151 3.96703e-05 Final line search alpha, max atom move = 1 3.96703e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19154 | 0.19154 | 0.19154 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042706 | 0.0042706 | 0.0042706 | 0.0 | 2.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.12 Other | | 0.01581 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 55540 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55540 -378.04177 -378.04177 23.510031 -0.38340925 74.191672 -3.2781705 -378.04177 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55540 -378.04177 -378.04177 23.510031 -0.38340925 74.191672 -3.2781705 -378.04177 0 55600 -378.04249 -378.04249 -0.89231319 8.8251719 -5.9155281 -5.5865834 -378.04249 0 55700 -378.04253 -378.04253 1.4690467 -0.1275304 4.3296438 0.20502681 -378.04253 0 55800 -378.04253 -378.04253 0.365961 1.3805886 -1.3922764 1.1095708 -378.04253 0 55900 -378.04253 -378.04253 0.34752838 0.32880524 0.32776331 0.38601661 -378.04253 0 55992 -378.04253 -378.04253 0.012697758 0.0098446958 0.010716601 0.017531978 -378.04253 0 Loop time of 0.400738 on 1 procs for 452 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.041774111 -378.042533075 -378.042533075 Force two-norm initial, final = 0.131409 3.50253e-05 Force max component initial, final = 0.096836 2.28821e-05 Final line search alpha, max atom move = 1 2.28821e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3607 | 0.3607 | 0.3607 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008383 | 0.008383 | 0.008383 | 0.0 | 2.09 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.13 Other | | 0.03108 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 55992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55992 -378.03578 -378.03578 24.239307 3.3392047 72.69651 -3.3177946 -378.03578 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55992 -378.03578 -378.03578 24.239307 3.3392047 72.69651 -3.3177946 -378.03578 0 56000 -378.03621 -378.03621 -17.538766 -12.246288 -13.260908 -27.109103 -378.03621 0 56100 -378.03653 -378.03653 -5.3118116 -4.9977889 1.5926017 -12.530248 -378.03653 0 56200 -378.03654 -378.03654 -0.66305207 0.55182626 -1.1396738 -1.4013087 -378.03654 0 56300 -378.03654 -378.03654 0.23880605 0.43116048 0.35978152 -0.074523839 -378.03654 0 56400 -378.03654 -378.03654 0.0052043255 0.0040988233 0.0079042856 0.0036098676 -378.03654 0 56489 -378.03654 -378.03654 1.7978645e-06 3.092656e-06 6.8764194e-07 1.6132956e-06 -378.03654 0 Loop time of 0.448754 on 1 procs for 497 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.035784059 -378.036539401 -378.036539401 Force two-norm initial, final = 0.130013 4.75948e-09 Force max component initial, final = 0.0948809 4.03629e-09 Final line search alpha, max atom move = 1 4.03629e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40515 | 0.40515 | 0.40515 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091643 | 0.0091643 | 0.0091643 | 0.0 | 2.04 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.12 Other | | 0.03379 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2202 ave 2202 max 2202 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56489 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56489 -378.03055 -378.03055 24.289558 5.8447746 70.967657 -3.9437582 -378.03055 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56489 -378.03055 -378.03055 24.289558 5.8447746 70.967657 -3.9437582 -378.03055 0 56500 -378.03106 -378.03106 -18.064855 -25.717232 -8.6897766 -19.787555 -378.03106 0 56600 -378.03129 -378.03129 2.176465 2.2288923 2.7695556 1.5309471 -378.03129 0 56700 -378.0313 -378.0313 0.017074033 0.019690856 0.0084706985 0.023060543 -378.0313 0 56800 -378.0313 -378.0313 0.0015275827 0.0058104582 -0.00073793631 -0.00048977367 -378.0313 0 56900 -378.0313 -378.0313 1.0099123e-08 3.1565318e-07 -1.4371634e-06 1.1518076e-06 -378.0313 0 57000 -378.0313 -378.0313 -7.6481801e-09 -6.0528157e-09 -8.7725866e-09 -8.119138e-09 -378.0313 0 57010 -378.0313 -378.0313 4.1342681e-09 1.5794846e-09 3.2173275e-09 7.6059922e-09 -378.0313 0 Loop time of 0.476687 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.030554764 -378.0313036 -378.0313036 Force two-norm initial, final = 0.128475 1.22642e-11 Force max component initial, final = 0.0926211 9.92651e-12 Final line search alpha, max atom move = 1 9.92651e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4223 | 0.4223 | 0.4223 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094371 | 0.0094371 | 0.0094371 | 0.0 | 1.98 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.13 Other | | 0.04424 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57010 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57010 -378.02606 -378.02606 23.311702 6.865714 68.78527 -5.7158777 -378.02606 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57010 -378.02606 -378.02606 23.311702 6.865714 68.78527 -5.7158777 -378.02606 0 57100 -378.02677 -378.02677 -3.5963643 0.17337568 -7.4411453 -3.5213234 -378.02677 0 57200 -378.02679 -378.02679 -0.19040477 -0.26235931 -0.068370009 -0.24048497 -378.02679 0 57300 -378.02679 -378.02679 -0.028028555 -0.047823293 -0.0090917572 -0.027170615 -378.02679 0 57400 -378.02679 -378.02679 -0.0010901959 -0.00099097942 -0.00095181243 -0.0013277957 -378.02679 0 57500 -378.02679 -378.02679 -1.8047433e-07 -2.5889578e-06 6.9213899e-07 1.3553958e-06 -378.02679 0 57600 -378.02679 -378.02679 1.7047461e-08 2.0586406e-08 1.00148e-08 2.0541178e-08 -378.02679 0 57616 -378.02679 -378.02679 5.8284622e-09 2.3120448e-09 8.210467e-09 6.9628747e-09 -378.02679 0 Loop time of 0.547171 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.026064073 -378.026793036 -378.026793036 Force two-norm initial, final = 0.126399 3.19082e-11 Force max component initial, final = 0.089769 1.07149e-11 Final line search alpha, max atom move = 1 1.07149e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49078 | 0.49078 | 0.49078 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01221 | 0.01221 | 0.01221 | 0.0 | 2.23 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.13 Other | | 0.04334 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57616 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57616 -378.02226 -378.02226 22.325329 7.698526 66.545057 -7.2675964 -378.02226 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57616 -378.02226 -378.02226 22.325329 7.698526 66.545057 -7.2675964 -378.02226 0 57700 -378.02294 -378.02294 42.195758 64.119324 40.410079 22.057871 -378.02294 0 57800 -378.02297 -378.02297 0.091733301 -0.051461482 0.34133108 -0.014669699 -378.02297 0 57900 -378.02297 -378.02297 -0.014244291 0.17333936 -0.047364884 -0.16870735 -378.02297 0 58000 -378.02297 -378.02297 -1.9003273e-05 -2.4325114e-05 -1.7824175e-05 -1.4860529e-05 -378.02297 0 58081 -378.02297 -378.02297 -1.0528928e-07 -1.7964365e-07 -2.2737023e-08 -1.1348715e-07 -378.02297 0 Loop time of 0.406361 on 1 procs for 465 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.022257015 -378.02296966 -378.02296966 Force two-norm initial, final = 0.12434 2.80849e-10 Force max component initial, final = 0.0868409 2.34416e-10 Final line search alpha, max atom move = 1 2.34416e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36441 | 0.36441 | 0.36441 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083447 | 0.0083447 | 0.0083447 | 0.0 | 2.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03303 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 58081 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58081 -378.01911 -378.01911 21.235836 8.4286731 64.455662 -9.1768269 -378.01911 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58081 -378.01911 -378.01911 21.235836 8.4286731 64.455662 -9.1768269 -378.01911 0 58100 -378.01965 -378.01965 3.6294559 6.377157 -2.8060817 7.3172924 -378.01965 0 58200 -378.0198 -378.0198 -2.4320238 -6.6284272 2.4339731 -3.1016174 -378.0198 0 58300 -378.01981 -378.01981 -0.4057422 -0.40157292 -0.35326516 -0.46238854 -378.01981 0 58400 -378.01981 -378.01981 -0.005078846 0.10729379 -0.25932859 0.13679826 -378.01981 0 58500 -378.01981 -378.01981 -0.051223508 -0.077443376 -0.058640814 -0.017586335 -378.01981 0 58600 -378.01981 -378.01981 -0.0036922556 -0.013369184 0.0044078943 -0.0021154768 -378.01981 0 58668 -378.01981 -378.01981 -0.00068225703 0.00078154224 0.00044884501 -0.0032771583 -378.01981 0 Loop time of 0.539587 on 1 procs for 587 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.019113258 -378.019810304 -378.019810304 Force two-norm initial, final = 0.122504 5.56369e-06 Force max component initial, final = 0.0841095 4.27642e-06 Final line search alpha, max atom move = 1 4.27642e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48599 | 0.48599 | 0.48599 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012798 | 0.012798 | 0.012798 | 0.0 | 2.37 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.04004 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 58668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58668 -378.01659 -378.01659 19.427791 8.1577722 62.420445 -12.294845 -378.01659 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58668 -378.01659 -378.01659 19.427791 8.1577722 62.420445 -12.294845 -378.01659 0 58700 -378.01715 -378.01715 5.8706381 3.5723466 1.2736177 12.76595 -378.01715 0 58800 -378.01727 -378.01727 0.16305302 -0.23822803 0.43485997 0.29252713 -378.01727 0 58900 -378.01727 -378.01727 -0.11363247 -0.17276309 0.038214521 -0.20634884 -378.01727 0 59000 -378.01727 -378.01727 0.0011336389 0.0010141516 0.00094350157 0.0014432634 -378.01727 0 59100 -378.01727 -378.01727 2.2346133e-08 3.6777113e-07 -5.0266119e-08 -2.5046662e-07 -378.01727 0 59200 -378.01727 -378.01727 -4.8999237e-09 -4.93341e-09 -8.6529836e-10 -8.9010626e-09 -378.01727 0 59236 -378.01727 -378.01727 -3.6198591e-09 1.4165838e-10 -9.0901213e-09 -1.9111145e-09 -378.01727 0 Loop time of 0.520127 on 1 procs for 568 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.016592499 -378.017270416 -378.017270416 Force two-norm initial, final = 0.120706 1.24268e-11 Force max component initial, final = 0.0814492 1.18608e-11 Final line search alpha, max atom move = 1 1.18608e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46448 | 0.46448 | 0.46448 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010454 | 0.010454 | 0.010454 | 0.0 | 2.01 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.12 Other | | 0.04445 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59236 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59236 -378.01464 -378.01464 18.2771 8.1532229 60.426885 -13.748808 -378.01464 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59236 -378.01464 -378.01464 18.2771 8.1532229 60.426885 -13.748808 -378.01464 0 59300 -378.01523 -378.01523 -26.238453 -74.437975 -2.5368085 -1.7405753 -378.01523 0 59400 -378.0153 -378.0153 -6.5920767 -5.1980739 -7.7333525 -6.8448037 -378.0153 0 59500 -378.0153 -378.0153 0.32307779 0.12334995 0.50761441 0.33826901 -378.0153 0 59600 -378.0153 -378.0153 -0.0032893044 0.057752522 -0.041487908 -0.026132527 -378.0153 0 59700 -378.0153 -378.0153 -0.00033960657 0.00055555391 -0.0011619875 -0.00041238609 -378.0153 0 59800 -378.0153 -378.0153 -2.2201738e-06 -4.7939735e-06 1.5333432e-06 -3.3998911e-06 -378.0153 0 59820 -378.0153 -378.0153 5.7760136e-07 1.1941272e-06 1.4546403e-07 3.9321283e-07 -378.0153 0 Loop time of 0.530167 on 1 procs for 584 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.014644147 -378.015301843 -378.015301843 Force two-norm initial, final = 0.118893 1.65585e-09 Force max component initial, final = 0.0788431 1.55792e-09 Final line search alpha, max atom move = 1 1.55792e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47445 | 0.47445 | 0.47445 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012943 | 0.012943 | 0.012943 | 0.0 | 2.44 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.13 Other | | 0.04194 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59820 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59820 -378.01322 -378.01322 17.363516 8.4602108 58.741659 -15.111321 -378.01322 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59820 -378.01322 -378.01322 17.363516 8.4602108 58.741659 -15.111321 -378.01322 0 59900 -378.01385 -378.01385 2.5625124 4.5471789 1.9159577 1.2244005 -378.01385 0 60000 -378.01386 -378.01386 -1.4138694 -2.2686413 -2.1374185 0.16445151 -378.01386 0 60100 -378.01386 -378.01386 -0.10323761 -0.13943071 -0.23556978 0.065287662 -378.01386 0 60200 -378.01386 -378.01386 -0.00019792403 0.0034016729 0.016788784 -0.020784229 -378.01386 0 60300 -378.01386 -378.01386 -2.6787371e-08 9.3747372e-09 -1.5424731e-08 -7.4312119e-08 -378.01386 0 60313 -378.01386 -378.01386 5.1051055e-07 5.1234432e-07 2.9898665e-07 7.2020067e-07 -378.01386 0 Loop time of 0.46077 on 1 procs for 493 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.013223269 -378.01386387 -378.01386387 Force two-norm initial, final = 0.11742 1.22192e-09 Force max component initial, final = 0.0766395 9.39646e-10 Final line search alpha, max atom move = 1 9.39646e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41444 | 0.41444 | 0.41444 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097675 | 0.0097675 | 0.0097675 | 0.0 | 2.12 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.12 Other | | 0.0359 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60313 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60313 -378.01229 -378.01229 16.846963 9.0422682 57.470577 -15.971958 -378.01229 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60313 -378.01229 -378.01229 16.846963 9.0422682 57.470577 -15.971958 -378.01229 0 60400 -378.01291 -378.01291 2.9754335 7.8676743 -4.419275 5.4779013 -378.01291 0 60500 -378.01292 -378.01292 0.18904166 -0.24916134 0.54658528 0.26970104 -378.01292 0 60600 -378.01292 -378.01292 -0.0080337908 -0.0081281621 -0.014993464 -0.00097974621 -378.01292 0 60700 -378.01292 -378.01292 -7.435987e-07 3.0074745e-06 -2.3550392e-06 -2.8832315e-06 -378.01292 0 60771 -378.01292 -378.01292 1.1018839e-08 1.1795232e-08 1.948394e-08 1.7773446e-09 -378.01292 0 Loop time of 0.417461 on 1 procs for 458 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012294518 -378.012923795 -378.012923795 Force two-norm initial, final = 0.116252 3.05893e-11 Force max component initial, final = 0.0749766 2.54178e-11 Final line search alpha, max atom move = 1 2.54178e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37615 | 0.37615 | 0.37615 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085025 | 0.0085025 | 0.0085025 | 0.0 | 2.04 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.12 Other | | 0.03221 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60771 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60771 -378.01184 -378.01184 16.75854 9.8744918 56.617944 -16.216816 -378.01184 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60771 -378.01184 -378.01184 16.75854 9.8744918 56.617944 -16.216816 -378.01184 0 60800 -378.01234 -378.01234 -17.745007 -6.1169085 -33.360195 -13.757919 -378.01234 0 60900 -378.01245 -378.01245 -1.2057997 -0.11205654 0.57499394 -4.0803364 -378.01245 0 61000 -378.01245 -378.01245 -0.040494608 -0.068955875 -0.096139112 0.043611163 -378.01245 0 61100 -378.01245 -378.01245 -7.6119177e-05 -0.00014844653 -2.8157919e-05 -5.1753081e-05 -378.01245 0 61200 -378.01245 -378.01245 1.7740113e-08 1.2751922e-08 1.3240019e-08 2.7228398e-08 -378.01245 0 61268 -378.01245 -378.01245 -4.5463965e-09 -4.9705086e-09 -5.1743603e-09 -3.4943207e-09 -378.01245 0 Loop time of 0.443204 on 1 procs for 497 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.011836979 -378.01245415 -378.01245415 Force two-norm initial, final = 0.115323 1.09593e-11 Force max component initial, final = 0.0738595 6.74978e-12 Final line search alpha, max atom move = 1 6.74978e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39923 | 0.39923 | 0.39923 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092971 | 0.0092971 | 0.0092971 | 0.0 | 2.10 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.03403 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61268 -378.01183 -378.01183 16.505696 10.347182 55.61982 -16.449916 -378.01183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61268 -378.01183 -378.01183 16.505696 10.347182 55.61982 -16.449916 -378.01183 0 61300 -378.01234 -378.01234 -3.2786202 -3.8517564 -4.4862469 -1.4978574 -378.01234 0 61400 -378.01243 -378.01243 0.51412927 0.084259008 0.33453506 1.1235937 -378.01243 0 61500 -378.01243 -378.01243 -0.027510258 -0.047863315 -0.019647797 -0.015019662 -378.01243 0 61600 -378.01243 -378.01243 -0.012059086 -0.037146713 0.027551353 -0.026581898 -378.01243 0 61700 -378.01243 -378.01243 0.00081025857 0.00070152327 0.001336209 0.00039304339 -378.01243 0 61755 -378.01243 -378.01243 0.00036721664 -3.8623296e-06 0.00042900363 0.00067650862 -378.01243 0 Loop time of 0.435287 on 1 procs for 487 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.011825531 -378.012431357 -378.012431357 Force two-norm initial, final = 0.114246 1.20257e-06 Force max component initial, final = 0.0725527 8.82484e-07 Final line search alpha, max atom move = 1 8.82484e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39325 | 0.39325 | 0.39325 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089104 | 0.0089104 | 0.0089104 | 0.0 | 2.05 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.14 Other | | 0.03241 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61755 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61755 -378.01224 -378.01224 16.705831 11.583058 54.971777 -16.43734 -378.01224 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61755 -378.01224 -378.01224 16.705831 11.583058 54.971777 -16.43734 -378.01224 0 61800 -378.01275 -378.01275 8.5188818 -0.51942389 33.02478 -6.9487107 -378.01275 0 61900 -378.01283 -378.01283 1.6089651 0.85396885 1.7322251 2.2407012 -378.01283 0 62000 -378.01283 -378.01283 -0.011465256 -0.076952599 -0.061149311 0.10370614 -378.01283 0 62100 -378.01283 -378.01283 0.039048649 0.062123171 0.029888656 0.025134119 -378.01283 0 62200 -378.01283 -378.01283 4.3588826e-06 7.4202846e-06 3.4477184e-06 2.2086447e-06 -378.01283 0 62241 -378.01283 -378.01283 -2.8636932e-06 -5.6131259e-06 -3.5656276e-06 5.8767402e-07 -378.01283 0 Loop time of 0.446856 on 1 procs for 486 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012235396 -378.012833154 -378.012833154 Force two-norm initial, final = 0.1136 8.89216e-09 Force max component initial, final = 0.0717028 7.32071e-09 Final line search alpha, max atom move = 1 7.32071e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40364 | 0.40364 | 0.40364 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089557 | 0.0089557 | 0.0089557 | 0.0 | 2.00 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.12 Other | | 0.03364 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62241 -378.01243 -378.01243 -7.6802226 -5.1835571 -27.00143 9.1443198 -378.01243 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62241 -378.01243 -378.01243 -7.6802226 -5.1835571 -27.00143 9.1443198 -378.01243 0 62300 -378.01257 -378.01257 3.67315 4.4132801 3.5167265 3.0894435 -378.01257 0 62400 -378.01258 -378.01258 -0.4876779 -0.10574971 -0.46938077 -0.88790323 -378.01258 0 62500 -378.01258 -378.01258 -0.45922693 -0.0028319033 -1.0464917 -0.32835723 -378.01258 0 62600 -378.01258 -378.01258 -0.020844848 -0.042609631 -0.039193247 0.019268334 -378.01258 0 62700 -378.01258 -378.01258 0.00026886152 0.0054772332 -0.00442109 -0.00024955867 -378.01258 0 62773 -378.01258 -378.01258 5.4863967e-05 -2.2592247e-05 0.0001741079 1.3076252e-05 -378.01258 0 Loop time of 0.479026 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012431836 -378.012580506 -378.012580506 Force two-norm initial, final = 0.0563539 2.31785e-07 Force max component initial, final = 0.0352173 2.27089e-07 Final line search alpha, max atom move = 1 2.27089e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43137 | 0.43137 | 0.43137 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098662 | 0.0098662 | 0.0098662 | 0.0 | 2.06 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.12 Other | | 0.03711 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62773 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62773 -378.01228 -378.01228 -7.7470671 -5.1755495 -27.196308 9.1306561 -378.01228 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62773 -378.01228 -378.01228 -7.7470671 -5.1755495 -27.196308 9.1306561 -378.01228 0 62800 -378.01241 -378.01241 -11.512779 -10.898121 -9.2598888 -14.380328 -378.01241 0 62900 -378.01243 -378.01243 1.0240476 1.823356 -1.4139353 2.6627221 -378.01243 0 63000 -378.01243 -378.01243 0.0082328348 0.026951148 -0.0023239082 7.1264134e-05 -378.01243 0 63100 -378.01243 -378.01243 0.0085027953 0.011727051 0.0044955062 0.0092858286 -378.01243 0 63200 -378.01243 -378.01243 1.8771356e-05 1.8971829e-05 3.7920768e-05 -5.7853105e-07 -378.01243 0 63249 -378.01243 -378.01243 1.475023e-08 3.220351e-08 -2.0255874e-08 3.2303054e-08 -378.01243 0 Loop time of 0.424422 on 1 procs for 476 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012281836 -378.012431364 -378.012431364 Force two-norm initial, final = 0.0565766 1.13179e-10 Force max component initial, final = 0.0354726 4.21329e-11 Final line search alpha, max atom move = 1 4.21329e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38188 | 0.38188 | 0.38188 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008878 | 0.008878 | 0.008878 | 0.0 | 2.09 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.12 Other | | 0.03304 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63249 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63249 -378.01224 -378.01224 -8.1663675 -5.8882517 -27.66319 9.0523392 -378.01224 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63249 -378.01224 -378.01224 -8.1663675 -5.8882517 -27.66319 9.0523392 -378.01224 0 63300 -378.01237 -378.01237 2.0369102 2.9160749 -2.3320679 5.5267235 -378.01237 0 63400 -378.01239 -378.01239 -0.95826786 -1.5283127 0.48137655 -1.8278674 -378.01239 0 63500 -378.01239 -378.01239 -0.14099166 -0.21258334 0.082151791 -0.29254343 -378.01239 0 63588 -378.01239 -378.01239 -0.01205245 -0.020564814 -0.021579106 0.0059865699 -378.01239 0 Loop time of 0.315954 on 1 procs for 339 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012237939 -378.012388796 -378.012388796 Force two-norm initial, final = 0.0571755 4.06299e-05 Force max component initial, final = 0.0360827 2.81475e-05 Final line search alpha, max atom move = 1 2.81475e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2803 | 0.2803 | 0.2803 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062847 | 0.0062847 | 0.0062847 | 0.0 | 1.99 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.12 Other | | 0.02894 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63588 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63588 -378.0123 -378.0123 -8.0063924 -5.3266691 -27.781311 9.0888033 -378.0123 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63588 -378.0123 -378.0123 -8.0063924 -5.3266691 -27.781311 9.0888033 -378.0123 0 63600 -378.01241 -378.01241 5.1807617 6.2662365 -1.6296312 10.90568 -378.01241 0 63700 -378.01245 -378.01245 -0.19307965 -0.13713153 -0.21923739 -0.22287003 -378.01245 0 63800 -378.01245 -378.01245 0.00093741914 -0.0051889388 0.0074264495 0.00057474676 -378.01245 0 63890 -378.01245 -378.01245 1.3435699e-05 5.5882146e-05 -1.1596383e-05 -3.9786661e-06 -378.01245 0 Loop time of 0.27192 on 1 procs for 302 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012302173 -378.012454134 -378.012454134 Force two-norm initial, final = 0.0572635 7.64891e-08 Force max component initial, final = 0.0362379 7.28965e-08 Final line search alpha, max atom move = 1 7.28965e-08 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24488 | 0.24488 | 0.24488 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055799 | 0.0055799 | 0.0055799 | 0.0 | 2.05 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.13 Other | | 0.02105 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63890 -378.01237 -378.01237 4.2029746 2.8378028 14.037841 -4.2667198 -378.01237 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63890 -378.01237 -378.01237 4.2029746 2.8378028 14.037841 -4.2667198 -378.01237 0 63900 -378.0124 -378.0124 13.324671 2.1018651 25.762277 12.109872 -378.0124 0 64000 -378.01241 -378.01241 0.55655605 0.084117181 -0.64850567 2.2340566 -378.01241 0 64100 -378.01241 -378.01241 -0.028085066 0.019387093 -0.14275948 0.039117186 -378.01241 0 64200 -378.01241 -378.01241 -0.0086964952 -0.0046093398 0.0041374927 -0.025617638 -378.01241 0 64300 -378.01241 -378.01241 -2.1363945e-06 -5.5203166e-07 -1.4731007e-05 8.8738548e-06 -378.01241 0 64400 -378.01241 -378.01241 9.7510029e-09 5.0867278e-08 1.4195253e-08 -3.5809522e-08 -378.01241 0 64412 -378.01241 -378.01241 -9.7305671e-10 -5.4138048e-09 1.527417e-09 9.6721764e-10 -378.01241 0 Loop time of 0.494848 on 1 procs for 522 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012369504 -378.012407659 -378.012407659 Force two-norm initial, final = 0.0287662 1.90684e-11 Force max component initial, final = 0.0183115 7.0618e-12 Final line search alpha, max atom move = 1 7.0618e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43764 | 0.43764 | 0.43764 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094969 | 0.0094969 | 0.0094969 | 0.0 | 1.92 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.12 Other | | 0.04701 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64412 -378.01235 -378.01235 4.0667806 2.6246876 13.901554 -4.3259 -378.01235 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64412 -378.01235 -378.01235 4.0667806 2.6246876 13.901554 -4.3259 -378.01235 0 64500 -378.01239 -378.01239 -0.74090947 -0.73714684 -0.40773821 -1.0778434 -378.01239 0 64600 -378.01239 -378.01239 0.068575063 0.028337296 0.1213912 0.055996699 -378.01239 0 64700 -378.01239 -378.01239 -0.0085619933 -0.013769986 -0.00026709672 -0.011648898 -378.01239 0 64735 -378.01239 -378.01239 0.055469336 0.047008498 0.047286636 0.072112875 -378.01239 0 Loop time of 0.297532 on 1 procs for 323 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012350862 -378.012388796 -378.012388796 Force two-norm initial, final = 0.028597 0.000129889 Force max component initial, final = 0.0181335 9.40659e-05 Final line search alpha, max atom move = 1 9.40659e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26876 | 0.26876 | 0.26876 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059433 | 0.0059433 | 0.0059433 | 0.0 | 2.00 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.13 Other | | 0.0224 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64735 -378.01236 -378.01236 3.9996728 2.4883812 13.808946 -4.2983089 -378.01236 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64735 -378.01236 -378.01236 3.9996728 2.4883812 13.808946 -4.2983089 -378.01236 0 64800 -378.0124 -378.0124 0.33454025 0.4313522 0.15932111 0.41294743 -378.0124 0 64900 -378.0124 -378.0124 0.00024330985 -0.00047383897 0.00072197188 0.00048179664 -378.0124 0 64918 -378.0124 -378.0124 0.0068666289 0.0017145888 0.0088837399 0.010001558 -378.0124 0 Loop time of 0.169406 on 1 procs for 183 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012359169 -378.012396904 -378.012396904 Force two-norm initial, final = 0.0284622 1.77431e-05 Force max component initial, final = 0.0180124 1.30461e-05 Final line search alpha, max atom move = 1 1.30461e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15325 | 0.15325 | 0.15325 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032988 | 0.0032988 | 0.0032988 | 0.0 | 1.95 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.13 Other | | 0.0126 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64918 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64918 -378.01238 -378.01238 -1.9222975 -1.1852382 -6.8370349 2.2553805 -378.01238 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64918 -378.01238 -378.01238 -1.9222975 -1.1852382 -6.8370349 2.2553805 -378.01238 0 65000 -378.01239 -378.01239 -0.53936571 -0.39139156 -0.77836716 -0.44833841 -378.01239 0 65100 -378.01239 -378.01239 -0.00015861493 0.00023039222 -0.00023432206 -0.00047191496 -378.01239 0 65200 -378.01239 -378.01239 -2.2138442e-05 -3.4990669e-05 -9.415876e-06 -2.200878e-05 -378.01239 0 65300 -378.01239 -378.01239 -1.513046e-09 -5.4720495e-08 -2.5773509e-09 5.2758708e-08 -378.01239 0 65361 -378.01239 -378.01239 -1.3710911e-09 -2.4730963e-09 -1.8937967e-12 -1.6382831e-09 -378.01239 0 Loop time of 0.401759 on 1 procs for 443 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.0123801 -378.012389517 -378.012389517 Force two-norm initial, final = 0.014178 5.86161e-12 Force max component initial, final = 0.00891808 3.2259e-12 Final line search alpha, max atom move = 1 3.2259e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36122 | 0.36122 | 0.36122 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095334 | 0.0095334 | 0.0095334 | 0.0 | 2.37 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.12 Other | | 0.03045 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65361 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65361 -378.01238 -378.01238 -1.9587873 -1.2324565 -6.8796515 2.2357461 -378.01238 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65361 -378.01238 -378.01238 -1.9587873 -1.2324565 -6.8796515 2.2357461 -378.01238 0 65400 -378.01239 -378.01239 -1.7233849 -1.8204424 -2.4020666 -0.94764565 -378.01239 0 65500 -378.01239 -378.01239 -0.65905558 -1.2144133 -0.045692064 -0.7170614 -378.01239 0 65600 -378.01239 -378.01239 0.036143741 0.063666893 -0.071021227 0.11578556 -378.01239 0 65700 -378.01239 -378.01239 0.087973234 0.052957152 0.11147216 0.099490387 -378.01239 0 65800 -378.01239 -378.01239 -2.825903e-06 -0.00011584831 -7.90671e-05 0.0001864377 -378.01239 0 65900 -378.01239 -378.01239 -1.7675461e-08 1.6954665e-09 -5.938132e-08 4.6594687e-09 -378.01239 0 66000 -378.01239 -378.01239 -1.3435487e-08 -2.0073755e-08 -2.4284121e-08 4.0514159e-09 -378.01239 0 66016 -378.01239 -378.01239 7.5985114e-09 1.6321823e-08 -1.2189017e-08 1.8662728e-08 -378.01239 0 Loop time of 0.60549 on 1 procs for 655 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012379357 -378.012388796 -378.012388796 Force two-norm initial, final = 0.0142242 3.61975e-11 Force max component initial, final = 0.00897374 2.43434e-11 Final line search alpha, max atom move = 1 2.43434e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54364 | 0.54364 | 0.54364 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 2.49 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.13 Other | | 0.04585 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66016 -378.01239 -378.01239 -1.9882141 -1.2775055 -6.9131973 2.2260606 -378.01239 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66016 -378.01239 -378.01239 -1.9882141 -1.2775055 -6.9131973 2.2260606 -378.01239 0 66100 -378.01239 -378.01239 -0.02858211 -0.065532649 0.20880337 -0.22901705 -378.01239 0 66200 -378.01239 -378.01239 0.053049608 0.11080495 -0.0059612248 0.054305097 -378.01239 0 66300 -378.01239 -378.01239 -0.007840711 -0.0036561032 -0.017820498 -0.0020455316 -378.01239 0 66400 -378.01239 -378.01239 6.2848194e-05 6.6413489e-05 5.9916208e-05 6.2214884e-05 -378.01239 0 66408 -378.01239 -378.01239 0.00018426925 0.00015322635 0.00020147228 0.00019810912 -378.01239 0 Loop time of 0.355131 on 1 procs for 392 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012385351 -378.012394816 -378.012394816 Force two-norm initial, final = 0.014265 4.24114e-07 Force max component initial, final = 0.00901757 2.62802e-07 Final line search alpha, max atom move = 1 2.62802e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32005 | 0.32005 | 0.32005 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072548 | 0.0072548 | 0.0072548 | 0.0 | 2.04 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.12 Other | | 0.02732 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66408 -378.01239 -378.01239 1.005302 0.64766723 3.4658628 -1.0976242 -378.01239 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66408 -378.01239 -378.01239 1.005302 0.64766723 3.4658628 -1.0976242 -378.01239 0 66500 -378.01239 -378.01239 -0.0053290012 -0.037838464 0.033151045 -0.011299585 -378.01239 0 66600 -378.01239 -378.01239 -0.00028169564 -0.0033844999 0.0028587941 -0.0003193811 -378.01239 0 66700 -378.01239 -378.01239 -1.0336698e-05 -6.2761344e-05 4.607949e-05 -1.4328241e-05 -378.01239 0 66800 -378.01239 -378.01239 -3.0090422e-08 -5.1882528e-07 1.9322882e-06 -1.5037342e-06 -378.01239 0 66846 -378.01239 -378.01239 5.0576641e-09 6.1425944e-09 5.0453864e-09 3.9850113e-09 -378.01239 0 Loop time of 0.382987 on 1 procs for 438 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.01238859 -378.012390958 -378.012390958 Force two-norm initial, final = 0.00714081 1.42956e-11 Force max component initial, final = 0.0045209 8.0124e-12 Final line search alpha, max atom move = 1 8.0124e-12 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34502 | 0.34502 | 0.34502 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079503 | 0.0079503 | 0.0079503 | 0.0 | 2.08 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.12 Other | | 0.0295 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66846 -378.01239 -378.01239 0.99745347 0.63608032 3.4569543 -1.1006742 -378.01239 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66846 -378.01239 -378.01239 0.99745347 0.63608032 3.4569543 -1.1006742 -378.01239 0 66900 -378.01239 -378.01239 0.065738899 0.098911882 0.073804915 0.024499899 -378.01239 0 66988 -378.01239 -378.01239 0.0025624471 0.0026825859 0.0017582721 0.0032464832 -378.01239 0 Loop time of 0.123958 on 1 procs for 142 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012386431 -378.012388796 -378.012388796 Force two-norm initial, final = 0.00713025 5.99306e-06 Force max component initial, final = 0.00450926 4.23473e-06 Final line search alpha, max atom move = 1 4.23473e-06 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11167 | 0.11167 | 0.11167 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025609 | 0.0025609 | 0.0025609 | 0.0 | 2.07 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.12 Other | | 0.009563 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66988 -378.01239 -378.01239 0.99262338 0.62737738 3.450276 -1.0997832 -378.01239 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66988 -378.01239 -378.01239 0.99262338 0.62737738 3.450276 -1.0997832 -378.01239 0 67000 -378.01239 -378.01239 -1.6801666 0.68046479 -6.2146621 0.49369743 -378.01239 0 67100 -378.01239 -378.01239 -0.003335164 0.048159052 -0.067226959 0.0090624159 -378.01239 0 67200 -378.01239 -378.01239 0.0044547619 0.0026294033 0.0062297023 0.0045051802 -378.01239 0 67300 -378.01239 -378.01239 -2.3032821e-05 1.1867599e-05 2.1082857e-05 -0.00010204892 -378.01239 0 67400 -378.01239 -378.01239 -9.0410921e-08 -1.129548e-07 -9.0731055e-08 -6.7546905e-08 -378.01239 0 67464 -378.01239 -378.01239 1.6878486e-08 1.6341964e-09 2.0325677e-09 4.6968694e-08 -378.01239 0 Loop time of 0.438698 on 1 procs for 476 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012385956 -378.012388319 -378.012388319 Force two-norm initial, final = 0.0071209 6.9588e-11 Force max component initial, final = 0.00450054 6.1266e-11 Final line search alpha, max atom move = 1 6.1266e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39404 | 0.39404 | 0.39404 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089867 | 0.0089867 | 0.0089867 | 0.0 | 2.05 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.12 Other | | 0.03504 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 67464 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67464 -378.01239 -378.01239 0.98267937 0.61330793 3.4400915 -1.1053613 -378.01239 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67464 -378.01239 -378.01239 0.98267937 0.61330793 3.4400915 -1.1053613 -378.01239 0 67500 -378.01239 -378.01239 -0.1100573 -1.0195618 0.13906403 0.55032591 -378.01239 0 67600 -378.01239 -378.01239 -0.005842109 -0.094094592 0.058974864 0.017593401 -378.01239 0 67700 -378.01239 -378.01239 -0.030472396 -0.012081358 0.014010966 -0.093346796 -378.01239 0 67800 -378.01239 -378.01239 -0.013413427 0.0026675244 -0.024256524 -0.018651283 -378.01239 0 67900 -378.01239 -378.01239 -1.1808011e-05 -1.7245385e-05 -9.6697342e-06 -8.5089132e-06 -378.01239 0 67997 -378.01239 -378.01239 -1.260488e-08 -7.8257106e-09 -1.9299576e-08 -1.0689355e-08 -378.01239 0 Loop time of 0.477532 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012387159 -378.012389517 -378.012389517 Force two-norm initial, final = 0.00710972 3.0772e-11 Force max component initial, final = 0.00448723 2.51742e-11 Final line search alpha, max atom move = 1 2.51742e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43056 | 0.43056 | 0.43056 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098438 | 0.0098438 | 0.0098438 | 0.0 | 2.06 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.13 Other | | 0.03641 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 67997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67997 -378.01239 -378.01239 -0.48865542 -0.30454722 -1.7178621 0.55644311 -378.01239 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67997 -378.01239 -378.01239 -0.48865542 -0.30454722 -1.7178621 0.55644311 -378.01239 0 68000 -378.01239 -378.01239 -0.48059038 -1.0476076 3.5167545 -3.9109181 -378.01239 0 68100 -378.01239 -378.01239 -0.021879269 -0.072649741 -0.075780005 0.082791939 -378.01239 0 68113 -378.01239 -378.01239 0.010210723 -0.0006857937 0.0050819115 0.026236051 -378.01239 0 Loop time of 0.113665 on 1 procs for 116 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.01238812 -378.012388709 -378.012388709 Force two-norm initial, final = 0.00355289 3.74805e-05 Force max component initial, final = 0.00224076 3.4222e-05 Final line search alpha, max atom move = 1 3.4222e-05 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1032 | 0.1032 | 0.1032 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021555 | 0.0021555 | 0.0021555 | 0.0 | 1.90 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.17 Other | | 0.008089 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68113 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68113 -378.01239 -378.01239 -0.48028746 -0.30807616 -1.7148866 0.58210035 -378.01239 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68113 -378.01239 -378.01239 -0.48028746 -0.30807616 -1.7148866 0.58210035 -378.01239 0 68200 -378.01239 -378.01239 -0.17125762 -0.14468016 0.046772978 -0.41586568 -378.01239 0 68300 -378.01239 -378.01239 -0.0055998403 0.013105011 -0.00016826159 -0.02973627 -378.01239 0 68400 -378.01239 -378.01239 3.947373e-05 -0.00021933116 0.0014250819 -0.0010873296 -378.01239 0 68500 -378.01239 -378.01239 3.068596e-07 8.788379e-06 -2.2437932e-05 1.4570132e-05 -378.01239 0 68600 -378.01239 -378.01239 2.3271886e-08 2.4381828e-08 3.0216448e-08 1.5217383e-08 -378.01239 0 68662 -378.01239 -378.01239 -7.4691966e-09 3.6612157e-09 -7.8502986e-09 -1.8218507e-08 -378.01239 0 Loop time of 0.507229 on 1 procs for 549 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012387735 -378.012388319 -378.012388319 Force two-norm initial, final = 0.00355453 2.80158e-11 Force max component initial, final = 0.00223688 2.3764e-11 Final line search alpha, max atom move = 1 2.3764e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45807 | 0.45807 | 0.45807 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010395 | 0.010395 | 0.010395 | 0.0 | 2.05 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.12 Other | | 0.03802 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68662 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68662 -378.01239 -378.01239 -0.49234089 -0.31024163 -1.7220698 0.55528874 -378.01239 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68662 -378.01239 -378.01239 -0.49234089 -0.31024163 -1.7220698 0.55528874 -378.01239 0 68700 -378.01239 -378.01239 -0.58221046 -1.395281 0.15903482 -0.51038519 -378.01239 0 68800 -378.01239 -378.01239 9.7100811e-06 -1.1190745e-05 -0.0002164524 0.00025677339 -378.01239 0 68873 -378.01239 -378.01239 5.6965378e-06 -2.2251649e-05 5.3005106e-05 -1.3663844e-05 -378.01239 0 Loop time of 0.181088 on 1 procs for 211 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012387757 -378.012388347 -378.012388347 Force two-norm initial, final = 0.003558 7.75779e-08 Force max component initial, final = 0.00224626 6.91396e-08 Final line search alpha, max atom move = 1 6.91396e-08 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16327 | 0.16327 | 0.16327 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036895 | 0.0036895 | 0.0036895 | 0.0 | 2.04 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.13 Other | | 0.01385 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68873 -378.01239 -378.01239 0.24684835 0.15562513 0.861635 -0.27671508 -378.01239 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68873 -378.01239 -378.01239 0.24684835 0.15562513 0.861635 -0.27671508 -378.01239 0 68900 -378.01239 -378.01239 -0.1025273 -0.1219873 -0.064411654 -0.12118293 -378.01239 0 69000 -378.01239 -378.01239 -0.00077431798 0.0014953062 -0.00091371243 -0.0029045477 -378.01239 0 69100 -378.01239 -378.01239 -4.3344628e-06 7.9352352e-05 -0.00012835609 3.600035e-05 -378.01239 0 69180 -378.01239 -378.01239 1.2165183e-06 -1.1409735e-06 3.1213352e-06 1.6691931e-06 -378.01239 0 Loop time of 0.269401 on 1 procs for 307 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012388133 -378.01238828 -378.01238828 Force two-norm initial, final = 0.00177954 4.99792e-09 Force max component initial, final = 0.00112391 4.07145e-09 Final line search alpha, max atom move = 1 4.07145e-09 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24296 | 0.24296 | 0.24296 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054247 | 0.0054247 | 0.0054247 | 0.0 | 2.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.13 Other | | 0.02062 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69180 -378.01239 -378.01239 0.24638264 0.1549346 0.86105861 -0.27684528 -378.01239 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69180 -378.01239 -378.01239 0.24638264 0.1549346 0.86105861 -0.27684528 -378.01239 0 69200 -378.01239 -378.01239 -0.018210428 -0.012848904 -0.069543726 0.027761346 -378.01239 0 69292 -378.01239 -378.01239 -0.018892027 -0.035297476 -0.0012223826 -0.020156223 -378.01239 0 Loop time of 0.111142 on 1 procs for 112 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012388171 -378.012388319 -378.012388319 Force two-norm initial, final = 0.00177886 5.64974e-05 Force max component initial, final = 0.00112316 4.60418e-05 Final line search alpha, max atom move = 1 4.60418e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099241 | 0.099241 | 0.099241 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021987 | 0.0021987 | 0.0021987 | 0.0 | 1.98 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.12 Other | | 0.009548 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69292 -378.01239 -378.01239 -0.14191445 -0.11263373 -0.43161199 0.11850237 -378.01239 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69292 -378.01239 -378.01239 -0.14191445 -0.11263373 -0.43161199 0.11850237 -378.01239 0 69300 -378.01239 -378.01239 -0.23468783 -0.23065851 -0.24423015 -0.22917484 -378.01239 0 69400 -378.01239 -378.01239 -0.00058184935 -0.0014677842 -0.0018515518 0.001573788 -378.01239 0 69500 -378.01239 -378.01239 -2.8053284e-08 -6.3730877e-08 -8.6329739e-08 6.5900765e-08 -378.01239 0 69557 -378.01239 -378.01239 1.7667368e-08 1.3323199e-08 2.0056706e-08 1.9622199e-08 -378.01239 0 Loop time of 0.246856 on 1 procs for 265 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012388248 -378.012388286 -378.012388286 Force two-norm initial, final = 0.000895481 5.08641e-11 Force max component initial, final = 0.000562992 2.61618e-11 Final line search alpha, max atom move = 1 2.61618e-11 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22161 | 0.22161 | 0.22161 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051868 | 0.0051868 | 0.0051868 | 0.0 | 2.10 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.14 Other | | 0.01966 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.382 | 3.382 | 3.382 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69557 -378.01239 -378.01239 -0.12313795 -0.077514133 -0.43052257 0.13862285 -378.01239 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69557 -378.01239 -378.01239 -0.12313795 -0.077514133 -0.43052257 0.13862285 -378.01239 0 69600 -378.01239 -378.01239 0.056219433 0.065449788 0.036814934 0.066393577 -378.01239 0 69700 -378.01239 -378.01239 0.00036460313 0.00020024944 8.9072927e-05 0.00080448703 -378.01239 0 69800 -378.01239 -378.01239 -5.200327e-07 2.0788315e-06 -7.3243598e-06 3.6854302e-06 -378.01239 0 69900 -378.01239 -378.01239 1.664084e-09 8.6680291e-09 -5.0314735e-09 1.3556963e-09 -378.01239 0 69901 -378.01239 -378.01239 5.3542313e-09 -1.0310368e-08 1.9223483e-08 7.1495788e-09 -378.01239 0 Loop time of 0.324876 on 1 procs for 344 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.012388244 -378.01238828 -378.01238828 Force two-norm initial, final = 0.000889464 3.45618e-11 Force max component initial, final = 0.000561571 2.5075e-11 Final line search alpha, max atom move = 1 2.5075e-11 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29351 | 0.29351 | 0.29351 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072386 | 0.0072386 | 0.0072386 | 0.0 | 2.23 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.12 Other | | 0.02368 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 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: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:07 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************